Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_wB97XD_opt_carbontetrachloride.com Output=isavuconazole_2113413_wB97XD_opt_carbontetrachloride.log Initial command: /opt/g16/l1.exe "/tmp/Gau-67599.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= 67601. 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 29-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=carbontetrachloride) ---------------------------------------------------------------------- 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=11,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=11/2; 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=11,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=11/2; 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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 = 0.00563 SCF Done: E(RwB97XD) = -1754.30464066 A.U. after 16 cycles NFock= 16 Conv=0.61D-08 -V/T= 2.0074 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09652 -24.85786 -24.84609 -19.30749 -14.56509 Alpha occ. eigenvalues -- -14.50269 -14.47016 -14.46043 -14.45935 -10.41614 Alpha occ. eigenvalues -- -10.41086 -10.40037 -10.39249 -10.38484 -10.37785 Alpha occ. eigenvalues -- -10.36594 -10.36546 -10.36111 -10.35565 -10.35354 Alpha occ. eigenvalues -- -10.34816 -10.34607 -10.34176 -10.33953 -10.33222 Alpha occ. eigenvalues -- -10.33076 -10.32856 -10.32552 -10.32016 -10.29703 Alpha occ. eigenvalues -- -8.11516 -6.06437 -6.06055 -6.05747 -1.34315 Alpha occ. eigenvalues -- -1.33602 -1.21028 -1.17644 -1.09061 -1.02957 Alpha occ. eigenvalues -- -1.01480 -1.01314 -0.98487 -0.96708 -0.95373 Alpha occ. eigenvalues -- -0.91717 -0.91067 -0.87053 -0.86783 -0.86062 Alpha occ. eigenvalues -- -0.85375 -0.82249 -0.76302 -0.74827 -0.74318 Alpha occ. eigenvalues -- -0.72617 -0.72316 -0.71743 -0.70876 -0.68006 Alpha occ. eigenvalues -- -0.66622 -0.65695 -0.65569 -0.64691 -0.63398 Alpha occ. eigenvalues -- -0.63116 -0.61403 -0.60565 -0.58985 -0.58532 Alpha occ. eigenvalues -- -0.57800 -0.56871 -0.56273 -0.55958 -0.55527 Alpha occ. eigenvalues -- -0.54542 -0.53858 -0.53424 -0.52897 -0.52845 Alpha occ. eigenvalues -- -0.52526 -0.51432 -0.50830 -0.49820 -0.49737 Alpha occ. eigenvalues -- -0.49337 -0.47768 -0.46882 -0.46787 -0.46025 Alpha occ. eigenvalues -- -0.45873 -0.45210 -0.44531 -0.44016 -0.41943 Alpha occ. eigenvalues -- -0.41896 -0.41235 -0.39022 -0.38327 -0.38173 Alpha occ. eigenvalues -- -0.37714 -0.36975 -0.36591 -0.35661 -0.35136 Alpha occ. eigenvalues -- -0.33076 -0.31090 -0.29471 Alpha virt. eigenvalues -- -0.03478 -0.00205 0.03236 0.05082 0.06121 Alpha virt. eigenvalues -- 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virt. eigenvalues -- 1.15321 1.17574 1.18835 1.18884 1.19219 Alpha virt. eigenvalues -- 1.21769 1.22696 1.23181 1.25055 1.26294 Alpha virt. eigenvalues -- 1.27153 1.27727 1.28640 1.28833 1.30308 Alpha virt. eigenvalues -- 1.31042 1.31565 1.32206 1.33264 1.35276 Alpha virt. eigenvalues -- 1.36646 1.37384 1.39249 1.39744 1.40087 Alpha virt. eigenvalues -- 1.41326 1.42591 1.42740 1.43155 1.44119 Alpha virt. eigenvalues -- 1.45162 1.45481 1.45883 1.46031 1.47587 Alpha virt. eigenvalues -- 1.47923 1.49109 1.49541 1.50211 1.50949 Alpha virt. eigenvalues -- 1.51385 1.52831 1.53508 1.55148 1.56162 Alpha virt. eigenvalues -- 1.56709 1.57802 1.59166 1.59504 1.60250 Alpha virt. eigenvalues -- 1.60531 1.60919 1.61666 1.62771 1.64350 Alpha virt. eigenvalues -- 1.66108 1.69243 1.70806 1.72788 1.73579 Alpha virt. eigenvalues -- 1.73674 1.74700 1.76418 1.79052 1.79822 Alpha virt. eigenvalues -- 1.80070 1.81374 1.83055 1.83717 1.85240 Alpha virt. eigenvalues -- 1.85906 1.86618 1.87995 1.88277 1.88545 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2.54992 Alpha virt. eigenvalues -- 2.55525 2.56375 2.57048 2.57635 2.57881 Alpha virt. eigenvalues -- 2.58506 2.61091 2.61446 2.61919 2.64173 Alpha virt. eigenvalues -- 2.64897 2.65747 2.66912 2.67259 2.67381 Alpha virt. eigenvalues -- 2.67805 2.68838 2.70024 2.70249 2.70772 Alpha virt. eigenvalues -- 2.71800 2.72145 2.73063 2.74817 2.75315 Alpha virt. eigenvalues -- 2.75594 2.76791 2.77940 2.78253 2.81405 Alpha virt. eigenvalues -- 2.82137 2.83805 2.85148 2.85823 2.87220 Alpha virt. eigenvalues -- 2.88615 2.91386 2.91559 2.92126 2.93780 Alpha virt. eigenvalues -- 2.94280 2.95329 2.97180 2.98219 3.00706 Alpha virt. eigenvalues -- 3.02995 3.04531 3.05350 3.10290 3.12028 Alpha virt. eigenvalues -- 3.13301 3.13389 3.14097 3.16840 3.18064 Alpha virt. eigenvalues -- 3.20316 3.23977 3.26269 3.27296 3.27858 Alpha virt. eigenvalues -- 3.33733 3.34671 3.35086 3.38161 3.44779 Alpha virt. eigenvalues -- 3.48083 3.49265 3.50785 3.53539 3.55578 Alpha virt. eigenvalues -- 3.57743 3.60353 3.60902 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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 -0.000231 0.000003 -0.000000 0.000000 -0.000000 -0.000018 22 C 0.011269 -0.000063 0.000002 0.000000 -0.000015 -0.000048 23 C -0.069970 -0.018549 0.000119 0.000004 -0.000225 0.011308 24 C 0.346036 -0.046747 0.006078 0.000461 0.006265 -0.040004 25 C 4.798272 0.549870 -0.028812 -0.020676 -0.032581 0.504853 26 C 0.549870 4.946837 0.511702 -0.041898 -0.046703 -0.062786 27 C -0.028812 0.511702 4.847313 0.544473 -0.029994 -0.045814 28 C -0.020676 -0.041898 0.544473 4.888505 0.540757 -0.039861 29 C -0.032581 -0.046703 -0.029994 0.540757 4.871382 0.491831 30 C 0.504853 -0.062786 -0.045814 -0.039861 0.491831 4.972471 31 C 0.000898 0.004939 -0.038791 0.238515 -0.038751 0.004549 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 -0.004984 0.002400 0.000086 0.000000 0.000002 -0.000197 38 H -0.034053 0.374678 -0.030793 0.003070 0.000496 0.004272 39 H 0.002231 -0.026737 0.380434 -0.037099 0.003522 0.000515 40 H 0.002413 0.000480 0.003584 -0.038182 0.381196 -0.026621 41 H -0.037390 0.004087 0.000443 0.003130 -0.032431 0.378960 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 0.001346 -0.000001 0.003381 2 F -0.000000 -0.000000 -0.000000 -0.001106 0.000449 0.000000 3 F 0.000000 0.000000 0.001618 -0.000009 -0.000008 0.000640 4 O 0.000000 0.000006 0.000000 0.006982 0.000000 0.001394 5 H -0.000000 -0.000030 -0.000013 0.000250 -0.000000 -0.000102 6 N 0.000000 -0.038057 -0.027227 0.000000 0.000000 0.000000 7 N 0.000000 -0.046153 0.002472 -0.000027 -0.000000 0.000005 8 N 0.000000 0.004541 -0.041414 0.000009 -0.000000 0.000097 9 N -0.000000 -0.000000 -0.000000 0.000059 -0.000002 -0.000328 10 N 0.906952 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.405704 0.005326 -0.000002 -0.000000 0.000000 12 C 0.000000 0.005682 0.395213 -0.000001 -0.000000 -0.000001 13 C 0.000000 -0.000106 0.001275 0.000223 0.000000 -0.004008 14 C -0.000000 0.000000 -0.000038 -0.003137 -0.000007 -0.026471 15 C 0.000000 0.000000 0.000063 -0.036961 0.000118 -0.020801 16 C 0.000000 0.000000 -0.000001 0.373288 0.002723 0.002200 17 C 0.000000 -0.000000 -0.000000 -0.023366 -0.042969 0.000090 18 C -0.000000 -0.000000 0.000000 0.004619 0.369552 0.000044 19 C -0.000000 0.000000 -0.000000 0.000584 -0.024899 0.000093 20 C 0.000000 0.000000 -0.000018 0.003082 0.003182 -0.007319 21 C -0.000000 0.000000 0.000003 -0.000556 0.000122 0.387370 22 C 0.000000 0.000000 0.000000 0.000949 -0.000008 -0.018022 23 C -0.000000 -0.000000 -0.000000 -0.000074 0.000000 0.000016 24 C -0.000005 0.000000 0.000000 -0.000000 0.000000 0.000422 25 C 0.000898 -0.000000 -0.000000 0.000000 -0.000000 -0.000021 26 C 0.004939 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 C -0.038791 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.238515 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.038751 -0.000000 0.000000 -0.000000 0.000000 0.000000 30 C 0.004549 -0.000000 0.000000 0.000000 -0.000000 -0.000004 31 C 4.672552 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.495352 -0.000085 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000085 0.468538 0.000000 -0.000000 -0.000000 34 H 0.000000 -0.000000 0.000000 0.501733 -0.000085 -0.000104 35 H -0.000000 -0.000000 -0.000000 -0.000085 0.521388 -0.000002 36 H 0.000000 0.000000 -0.000000 -0.000104 -0.000002 0.480473 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000191 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.004161 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.004340 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000169 -0.000000 -0.000000 -0.000000 0.000000 0.000063 42 H 0.000000 0.000004 0.001143 -0.000011 0.000000 0.001387 43 H -0.000000 -0.000001 -0.000016 -0.000008 -0.000000 0.000590 37 38 39 40 41 42 1 S -0.027005 -0.000008 -0.000000 -0.000000 0.000100 -0.000010 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 0.009300 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002714 5 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000058 6 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000207 7 N -0.000000 0.000000 -0.000000 0.000000 0.000000 0.003380 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.034459 9 N 0.004008 0.000019 0.000001 -0.000004 0.015880 -0.000003 10 N 0.000000 -0.000000 0.000537 0.000514 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000219 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.002141 13 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.382895 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000001 -0.026402 15 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000970 16 C -0.000002 0.000000 -0.000000 0.000000 0.000000 -0.000193 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 0.000098 20 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000539 21 C -0.000062 0.000000 0.000000 -0.000000 -0.000029 0.000828 22 C 0.002048 -0.000003 -0.000000 0.000000 -0.000289 0.000235 23 C 0.362978 0.004402 0.000003 0.000001 0.000585 -0.000000 24 C -0.004987 -0.009428 -0.000151 -0.000147 -0.009851 0.000000 25 C -0.004984 -0.034053 0.002231 0.002413 -0.037390 0.000000 26 C 0.002400 0.374678 -0.026737 0.000480 0.004087 -0.000000 27 C 0.000086 -0.030793 0.380434 0.003584 0.000443 -0.000000 28 C 0.000000 0.003070 -0.037099 -0.038182 0.003130 0.000000 29 C 0.000002 0.000496 0.003522 0.381196 -0.032431 -0.000000 30 C -0.000197 0.004272 0.000515 -0.026621 0.378960 -0.000000 31 C 0.000000 -0.000191 -0.004161 -0.004340 -0.000169 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 0.001143 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 0.001387 37 H 0.475061 0.001950 -0.000001 0.000000 -0.000008 0.000000 38 H 0.001950 0.546822 -0.003816 0.000013 -0.000124 0.000000 39 H -0.000001 -0.003816 0.518726 -0.000123 0.000013 0.000000 40 H 0.000000 0.000013 -0.000123 0.518654 -0.003667 0.000000 41 H -0.000008 -0.000124 0.000013 -0.003667 0.518388 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.505223 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.019972 43 1 S 0.000055 2 F -0.000000 3 F 0.000277 4 O 0.000239 5 H 0.000066 6 N -0.000133 7 N 0.000198 8 N -0.041539 9 N -0.000003 10 N 0.000000 11 C 0.000121 12 C 0.000976 13 C 0.387656 14 C -0.041457 15 C 0.005200 16 C -0.000075 17 C 0.000000 18 C -0.000000 19 C 0.000003 20 C 0.000070 21 C -0.003860 22 C -0.000066 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 -0.000016 34 H -0.000008 35 H -0.000000 36 H 0.000590 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.019972 43 H 0.517844 Mulliken charges: 1 1 S 0.322998 2 F -0.294251 3 F -0.288595 4 O -0.571998 5 H 0.364460 6 N -0.491443 7 N -0.332789 8 N -0.265619 9 N -0.485984 10 N -0.491777 11 C 0.212698 12 C 0.272625 13 C -0.109343 14 C 0.312833 15 C -0.132377 16 C -0.148769 17 C 0.337978 18 C -0.174793 19 C -0.124345 20 C 0.340551 21 C -0.167453 22 C 0.095903 23 C -0.391689 24 C 0.261107 25 C 0.070971 26 C -0.156208 27 C -0.120039 28 C 0.052699 29 C -0.115608 30 C -0.145197 31 C 0.258002 32 H 0.173143 33 H 0.193160 34 H 0.172323 35 H 0.170447 36 H 0.198918 37 H 0.188713 38 H 0.142694 39 H 0.166108 40 H 0.166230 41 H 0.162307 42 H 0.177574 43 H 0.193835 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.322998 2 F -0.294251 3 F -0.288595 4 O -0.207538 6 N -0.491443 7 N -0.332789 8 N -0.265619 9 N -0.485984 10 N -0.491777 11 C 0.385841 12 C 0.465785 13 C 0.262066 14 C 0.312833 15 C -0.132377 16 C 0.023555 17 C 0.337978 18 C -0.004346 19 C -0.124345 20 C 0.340551 21 C 0.031465 22 C 0.095903 23 C -0.202976 24 C 0.261107 25 C 0.070971 26 C -0.013514 27 C 0.046069 28 C 0.052699 29 C 0.050622 30 C 0.017110 31 C 0.258002 Electronic spatial extent (au): = 99990.7467 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0450 Y= -4.3155 Z= -2.9228 Tot= 6.0364 Quadrupole moment (field-independent basis, Debye-Ang): XX= -158.1918 YY= -237.3539 ZZ= -289.1201 XY= 24.2402 XZ= 29.8768 YZ= -66.5210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 70.0301 YY= -9.1319 ZZ= -60.8982 XY= 24.2402 XZ= 29.8768 YZ= -66.5210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -954.9952 YYY= -4683.5863 ZZZ= -6088.4444 XYY= -175.1563 XXY= -1180.3384 XXZ= -1085.5178 XZZ= -133.5645 YZZ= -2839.9928 YYZ= -2031.3314 XYZ= 277.9450 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7439.6047 YYYY= -69947.1270 ZZZZ= -112803.1133 XXXY= -6773.9303 XXXZ= -3844.3913 YYYX= -6543.8499 YYYZ= -36538.9649 ZZZX= -2226.2082 ZZZY= -56351.3892 XXYY= -10537.5952 XXZZ= -12203.7429 YYZZ= -37924.7889 XXYZ= -8205.0029 YYXZ= 868.9351 ZZXY= -230.8175 N-N= 2.860738505755D+03 E-N=-9.827663941478D+03 KE= 1.741409956087D+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 -0.000255205 0.000555531 0.000622435 2 9 -0.001171548 -0.000427160 -0.000382157 3 9 -0.001028408 0.000222285 0.000439187 4 8 0.000133052 -0.000175323 -0.003164157 5 1 -0.000570404 0.000740405 0.002773975 6 7 -0.000282878 -0.000420844 -0.000749216 7 7 0.000427282 0.000654829 -0.000344889 8 7 -0.000159386 0.000246950 -0.001399378 9 7 0.000080070 0.000633520 0.000156616 10 7 -0.000148784 0.000226985 0.000509796 11 6 -0.001090707 -0.002125819 -0.001116826 12 6 0.000525510 0.001579843 0.002898652 13 6 0.000889168 0.000666994 0.000842586 14 6 0.001053038 -0.000997365 0.000648871 15 6 -0.000897449 0.000523405 -0.000783440 16 6 0.000238663 -0.000010069 0.000129711 17 6 0.001454773 0.000858449 0.000575830 18 6 -0.001315351 -0.000963620 0.000498792 19 6 0.000459296 0.002156907 -0.000257904 20 6 0.000978897 -0.002148009 -0.000225269 21 6 0.000874684 0.000171256 0.000080560 22 6 0.000338524 0.000027597 -0.001160792 23 6 -0.000567795 -0.000710879 0.000668259 24 6 -0.000079596 -0.000539627 -0.000265528 25 6 -0.000094481 0.000140961 0.000138023 26 6 -0.000182897 -0.001028329 0.000111914 27 6 -0.000421512 -0.000677589 0.000743475 28 6 0.000162707 -0.000230611 -0.000570649 29 6 0.000221582 0.001332105 0.000191514 30 6 0.000104259 0.000357042 -0.000055275 31 6 0.000265057 -0.000337881 -0.000867298 32 1 0.000013871 0.000060473 0.000284835 33 1 0.000037928 -0.000494629 0.000211940 34 1 0.000214108 0.000181063 0.000099893 35 1 0.000178481 -0.000107903 -0.000405981 36 1 -0.000086248 -0.000400341 -0.000394012 37 1 0.000302374 0.000177469 -0.000262979 38 1 -0.000026750 0.000543000 0.000193594 39 1 0.000187462 0.000029992 -0.000492487 40 1 0.000038875 -0.000372207 -0.000311836 41 1 -0.000217519 0.000008078 0.000450754 42 1 -0.000142911 -0.000505140 0.000065002 43 1 -0.000439833 0.000578206 -0.000126139 ------------------------------------------------------------------- Cartesian Forces: Max 0.003164157 RMS 0.000789780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002926499 RMS 0.000448221 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=-1.77277039D-04 EMin= 5.27079158D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01322712 RMS(Int)= 0.00004823 Iteration 2 RMS(Cart)= 0.00008465 RMS(Int)= 0.00000376 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29430 -0.00002 0.00000 -0.00009 -0.00009 3.29421 R2 3.24247 -0.00035 0.00000 -0.00114 -0.00114 3.24133 R3 2.53065 0.00130 0.00000 0.00227 0.00227 2.53292 R4 2.55497 -0.00104 0.00000 -0.00190 -0.00190 2.55307 R5 1.85347 -0.00293 0.00000 -0.00571 -0.00571 1.84776 R6 2.60489 -0.00035 0.00000 -0.00070 -0.00070 2.60419 R7 2.55715 0.00100 0.00000 0.00207 0.00207 2.55922 R8 2.49298 0.00217 0.00000 0.00364 0.00363 2.49662 R9 2.56096 0.00046 0.00000 0.00059 0.00059 2.56155 R10 2.49712 -0.00033 0.00000 -0.00055 -0.00055 2.49657 R11 2.53803 -0.00136 0.00000 -0.00253 -0.00253 2.53550 R12 2.74362 0.00024 0.00000 0.00062 0.00062 2.74425 R13 2.45741 0.00063 0.00000 0.00100 0.00100 2.45841 R14 2.60032 0.00091 0.00000 0.00191 0.00191 2.60223 R15 2.19078 0.00058 0.00000 0.00045 0.00045 2.19123 R16 2.04202 -0.00025 0.00000 -0.00068 -0.00068 2.04133 R17 2.04113 -0.00037 0.00000 -0.00102 -0.00102 2.04011 R18 2.86871 -0.00036 0.00000 -0.00118 -0.00118 2.86754 R19 2.05533 -0.00049 0.00000 -0.00140 -0.00140 2.05393 R20 2.06804 -0.00071 0.00000 -0.00208 -0.00208 2.06596 R21 2.94582 0.00067 0.00000 0.00244 0.00244 2.94826 R22 2.78604 -0.00045 0.00000 -0.00189 -0.00189 2.78415 R23 2.80845 -0.00062 0.00000 -0.00206 -0.00206 2.80639 R24 2.78914 -0.00050 0.00000 -0.00149 -0.00149 2.78766 R25 2.98343 0.00001 0.00000 0.00089 0.00090 2.98433 R26 2.54307 -0.00007 0.00000 -0.00023 -0.00023 2.54284 R27 2.04552 -0.00022 0.00000 -0.00061 -0.00061 2.04491 R28 2.74978 -0.00044 0.00000 -0.00115 -0.00115 2.74863 R29 2.53792 0.00106 0.00000 0.00203 0.00203 2.53995 R30 2.05689 -0.00033 0.00000 -0.00096 -0.00096 2.05594 R31 2.51148 0.00130 0.00000 0.00229 0.00229 2.51377 R32 2.79130 -0.00005 0.00000 -0.00015 -0.00015 2.79115 R33 2.05212 -0.00049 0.00000 -0.00139 -0.00139 2.05074 R34 2.58369 -0.00012 0.00000 -0.00024 -0.00024 2.58345 R35 2.04219 -0.00040 0.00000 -0.00112 -0.00112 2.04107 R36 2.78839 0.00006 0.00000 0.00018 0.00018 2.78856 R37 2.64494 0.00040 0.00000 0.00087 0.00087 2.64581 R38 2.64437 0.00048 0.00000 0.00105 0.00105 2.64542 R39 2.61859 -0.00038 0.00000 -0.00078 -0.00078 2.61780 R40 2.05106 -0.00056 0.00000 -0.00158 -0.00158 2.04948 R41 2.64375 0.00042 0.00000 0.00092 0.00092 2.64467 R42 2.04986 -0.00044 0.00000 -0.00125 -0.00125 2.04861 R43 2.64298 0.00026 0.00000 0.00056 0.00056 2.64354 R44 2.71379 -0.00039 0.00000 -0.00097 -0.00097 2.71282 R45 2.61963 -0.00041 0.00000 -0.00087 -0.00087 2.61876 R46 2.05002 -0.00041 0.00000 -0.00117 -0.00117 2.04885 R47 2.04836 -0.00040 0.00000 -0.00114 -0.00114 2.04723 A1 1.55079 0.00081 0.00000 0.00289 0.00288 1.55367 A2 1.86633 -0.00010 0.00000 -0.00062 -0.00062 1.86572 A3 1.79181 0.00068 0.00000 0.00419 0.00419 1.79600 A4 1.79084 0.00095 0.00000 0.00318 0.00318 1.79402 A5 1.90687 0.00053 0.00000 0.00153 0.00153 1.90839 A6 2.09400 -0.00018 0.00000 -0.00043 -0.00043 2.09358 A7 2.28212 -0.00035 0.00000 -0.00110 -0.00110 2.28102 A8 1.95122 -0.00019 0.00000 -0.00026 -0.00026 1.95096 A9 2.00509 -0.00130 0.00000 -0.00530 -0.00530 1.99979 A10 2.15507 0.00081 0.00000 0.00364 0.00364 2.15871 A11 2.12303 0.00049 0.00000 0.00165 0.00165 2.12469 A12 1.93012 -0.00085 0.00000 -0.00359 -0.00359 1.92653 A13 2.20842 0.00072 0.00000 0.00364 0.00363 2.21205 A14 2.14460 0.00014 0.00000 -0.00001 -0.00002 2.14459 A15 1.93140 -0.00121 0.00000 -0.00561 -0.00561 1.92579 A16 1.88525 0.00054 0.00000 0.00425 0.00426 1.88951 A17 1.90221 0.00039 0.00000 0.00071 0.00070 1.90290 A18 1.95784 0.00038 0.00000 0.00260 0.00261 1.96045 A19 1.87789 0.00012 0.00000 -0.00161 -0.00161 1.87628 A20 1.90869 -0.00022 0.00000 -0.00039 -0.00039 1.90830 A21 1.97137 0.00013 0.00000 0.00056 0.00054 1.97191 A22 2.01749 -0.00068 0.00000 -0.00622 -0.00622 2.01127 A23 2.00158 -0.00003 0.00000 0.00328 0.00328 2.00485 A24 2.12045 0.00050 0.00000 0.00167 0.00166 2.12211 A25 2.10680 0.00003 0.00000 0.00046 0.00046 2.10725 A26 2.03690 -0.00014 0.00000 -0.00133 -0.00134 2.03556 A27 2.16313 0.00036 0.00000 0.00377 0.00377 2.16690 A28 1.94159 -0.00012 0.00000 -0.00043 -0.00043 1.94116 A29 2.07753 -0.00003 0.00000 -0.00169 -0.00170 2.07584 A30 2.09247 0.00018 0.00000 0.00062 0.00062 2.09310 A31 2.10162 0.00028 0.00000 0.00043 0.00043 2.10205 A32 2.08047 -0.00034 0.00000 -0.00146 -0.00146 2.07901 A33 2.10094 0.00006 0.00000 0.00104 0.00104 2.10198 A34 2.11352 -0.00015 0.00000 -0.00029 -0.00030 2.11323 A35 2.07709 -0.00012 0.00000 -0.00014 -0.00014 2.07696 A36 2.07640 0.00029 0.00000 0.00086 0.00087 2.07727 A37 2.01479 -0.00001 0.00000 0.00046 0.00045 2.01524 A38 2.07019 0.00002 0.00000 0.00057 0.00056 2.07074 A39 2.17707 0.00002 0.00000 0.00069 0.00067 2.17774 A40 2.16290 -0.00091 0.00000 -0.00311 -0.00310 2.15980 A41 2.06803 0.00031 0.00000 0.00157 0.00156 2.06959 A42 2.13121 -0.00080 0.00000 -0.00285 -0.00286 2.12834 A43 2.07454 0.00051 0.00000 0.00232 0.00232 2.07686 A44 2.19181 -0.00041 0.00000 -0.00046 -0.00046 2.19135 A45 2.03283 0.00009 0.00000 -0.00201 -0.00201 2.03081 A46 2.14347 -0.00078 0.00000 -0.00373 -0.00373 2.13974 A47 1.93356 0.00035 0.00000 0.00168 0.00168 1.93525 A48 1.93759 0.00034 0.00000 0.00240 0.00240 1.93999 A49 1.99368 -0.00055 0.00000 -0.00204 -0.00204 1.99164 A50 2.19710 -0.00007 0.00000 -0.00037 -0.00037 2.19673 A51 2.09233 0.00063 0.00000 0.00243 0.00243 2.09476 A52 1.93439 -0.00048 0.00000 -0.00235 -0.00235 1.93204 A53 2.10414 0.00009 0.00000 0.00022 0.00022 2.10437 A54 2.24459 0.00039 0.00000 0.00211 0.00212 2.24671 A55 1.99460 0.00042 0.00000 0.00184 0.00184 1.99643 A56 2.07606 0.00025 0.00000 0.00094 0.00094 2.07700 A57 2.21248 -0.00067 0.00000 -0.00276 -0.00276 2.20972 A58 2.12200 -0.00056 0.00000 -0.00227 -0.00227 2.11973 A59 2.08641 0.00021 0.00000 0.00080 0.00080 2.08721 A60 2.07477 0.00035 0.00000 0.00147 0.00147 2.07624 A61 2.10899 -0.00022 0.00000 -0.00088 -0.00088 2.10811 A62 2.09979 0.00025 0.00000 0.00132 0.00132 2.10111 A63 2.07432 -0.00003 0.00000 -0.00042 -0.00042 2.07390 A64 2.09119 -0.00035 0.00000 -0.00145 -0.00145 2.08973 A65 2.10156 -0.00012 0.00000 -0.00112 -0.00112 2.10044 A66 2.09042 0.00047 0.00000 0.00258 0.00258 2.09300 A67 2.09137 0.00076 0.00000 0.00313 0.00313 2.09450 A68 2.09453 -0.00031 0.00000 -0.00130 -0.00130 2.09323 A69 2.09728 -0.00044 0.00000 -0.00183 -0.00183 2.09545 A70 2.09302 -0.00054 0.00000 -0.00237 -0.00237 2.09065 A71 2.08961 0.00054 0.00000 0.00284 0.00284 2.09245 A72 2.10056 0.00001 0.00000 -0.00047 -0.00047 2.10008 A73 2.10699 0.00001 0.00000 0.00011 0.00011 2.10710 A74 2.07561 0.00030 0.00000 0.00182 0.00182 2.07743 A75 2.10058 -0.00030 0.00000 -0.00193 -0.00193 2.09865 A76 3.14075 0.00001 0.00000 0.00038 0.00038 3.14113 A77 3.14171 -0.00000 0.00000 -0.00003 -0.00003 3.14168 D1 0.01099 -0.00010 0.00000 -0.00545 -0.00545 0.00554 D2 3.13942 -0.00006 0.00000 -0.00326 -0.00326 3.13616 D3 -0.01188 0.00009 0.00000 0.00502 0.00502 -0.00685 D4 3.11921 0.00007 0.00000 0.00394 0.00394 3.12315 D5 -0.84343 0.00003 0.00000 0.00437 0.00436 -0.83907 D6 1.70980 0.00015 0.00000 -0.00093 -0.00091 1.70889 D7 2.93331 -0.00015 0.00000 -0.00157 -0.00158 2.93173 D8 -0.00861 0.00000 0.00000 -0.00017 -0.00016 -0.00877 D9 3.13364 0.00002 0.00000 0.00092 0.00092 3.13456 D10 0.00863 -0.00004 0.00000 -0.00182 -0.00182 0.00680 D11 -3.12290 -0.00013 0.00000 -0.00517 -0.00518 -3.12808 D12 0.00077 -0.00007 0.00000 -0.00303 -0.00304 -0.00227 D13 3.12329 -0.00007 0.00000 -0.00312 -0.00312 3.12017 D14 0.00497 0.00004 0.00000 0.00199 0.00199 0.00696 D15 -3.13726 0.00002 0.00000 0.00093 0.00093 -3.13633 D16 -0.00626 0.00008 0.00000 0.00321 0.00321 -0.00306 D17 3.12569 0.00016 0.00000 0.00644 0.00644 3.13213 D18 -3.12605 0.00008 0.00000 0.00329 0.00329 -3.12276 D19 0.00591 0.00017 0.00000 0.00652 0.00652 0.01243 D20 -0.86171 0.00024 0.00000 0.01336 0.01336 -0.84835 D21 -3.01110 0.00017 0.00000 0.01087 0.01087 -3.00023 D22 1.19999 -0.00009 0.00000 0.00851 0.00851 1.20850 D23 2.25611 0.00025 0.00000 0.01329 0.01329 2.26940 D24 0.10672 0.00018 0.00000 0.01080 0.01081 0.11753 D25 -1.96538 -0.00009 0.00000 0.00844 0.00844 -1.95693 D26 -0.00685 0.00008 0.00000 0.00428 0.00427 -0.00258 D27 -3.13614 0.00005 0.00000 0.00225 0.00224 -3.13390 D28 -0.00270 -0.00001 0.00000 -0.00024 -0.00024 -0.00294 D29 -3.13405 -0.00004 0.00000 -0.00238 -0.00238 -3.13643 D30 1.16527 -0.00030 0.00000 -0.01528 -0.01528 1.14999 D31 -1.34898 0.00004 0.00000 -0.00662 -0.00662 -1.35559 D32 -2.65407 -0.00013 0.00000 -0.00781 -0.00781 -2.66187 D33 -3.01116 -0.00019 0.00000 -0.01200 -0.01200 -3.02316 D34 0.75778 0.00015 0.00000 -0.00334 -0.00334 0.75444 D35 -0.54731 -0.00002 0.00000 -0.00453 -0.00453 -0.55184 D36 -0.91120 -0.00015 0.00000 -0.01196 -0.01197 -0.92317 D37 2.85774 0.00019 0.00000 -0.00330 -0.00331 2.85443 D38 1.55265 0.00002 0.00000 -0.00449 -0.00449 1.54815 D39 -0.04465 0.00026 0.00000 0.00821 0.00820 -0.03645 D40 -2.59000 0.00012 0.00000 0.00464 0.00463 -2.58537 D41 2.45427 0.00020 0.00000 0.00167 0.00168 2.45594 D42 -0.09109 0.00006 0.00000 -0.00189 -0.00189 -0.09298 D43 0.07452 0.00013 0.00000 0.00457 0.00457 0.07910 D44 2.65918 0.00027 0.00000 0.00510 0.00511 2.66429 D45 -2.37848 -0.00010 0.00000 -0.00202 -0.00202 -2.38050 D46 0.20618 0.00004 0.00000 -0.00149 -0.00149 0.20469 D47 -2.92735 -0.00025 0.00000 -0.00250 -0.00250 -2.92985 D48 0.23284 -0.00027 0.00000 -0.00328 -0.00327 0.22957 D49 -0.30917 0.00003 0.00000 0.00209 0.00209 -0.30709 D50 2.85102 0.00002 0.00000 0.00132 0.00131 2.85233 D51 2.23595 0.00016 0.00000 0.00004 0.00004 2.23599 D52 -0.88704 0.00014 0.00000 -0.00074 -0.00074 -0.88778 D53 0.12020 0.00001 0.00000 -0.00486 -0.00486 0.11535 D54 3.11798 0.00011 0.00000 0.00282 0.00283 3.12081 D55 -2.45308 -0.00011 0.00000 -0.00789 -0.00790 -2.46097 D56 0.54470 0.00000 0.00000 -0.00021 -0.00021 0.54449 D57 1.29075 -0.00015 0.00000 -0.00492 -0.00492 1.28583 D58 -1.99466 -0.00004 0.00000 0.00276 0.00276 -1.99190 D59 -0.20295 -0.00017 0.00000 -0.00234 -0.00234 -0.20529 D60 -2.55073 -0.00027 0.00000 -0.00413 -0.00413 -2.55485 D61 2.29029 -0.00014 0.00000 -0.00503 -0.00503 2.28526 D62 -0.05749 -0.00024 0.00000 -0.00681 -0.00681 -0.06430 D63 3.13938 -0.00014 0.00000 -0.00421 -0.00421 3.13517 D64 -0.19637 -0.00009 0.00000 -0.00165 -0.00165 -0.19801 D65 -0.02103 -0.00012 0.00000 -0.00346 -0.00346 -0.02449 D66 2.92641 -0.00008 0.00000 -0.00089 -0.00089 2.92551 D67 -2.81986 0.00004 0.00000 0.00223 0.00223 -2.81763 D68 0.53069 -0.00012 0.00000 -0.00620 -0.00620 0.52449 D69 0.51178 -0.00000 0.00000 -0.00026 -0.00026 0.51152 D70 -2.42085 -0.00016 0.00000 -0.00869 -0.00869 -2.42954 D71 -0.27920 0.00008 0.00000 0.00208 0.00208 -0.27712 D72 2.63893 0.00025 0.00000 0.01108 0.01108 2.65001 D73 2.73173 0.00017 0.00000 0.00665 0.00663 2.73836 D74 -0.26060 -0.00005 0.00000 -0.00172 -0.00172 -0.26232 D75 -0.10239 0.00007 0.00000 -0.00124 -0.00124 -0.10363 D76 3.02536 0.00010 0.00000 0.00103 0.00103 3.02639 D77 1.22455 -0.00012 0.00000 -0.00212 -0.00212 1.22243 D78 -1.93088 -0.00008 0.00000 0.00016 0.00016 -1.93073 D79 -2.71242 -0.00001 0.00000 -0.00062 -0.00062 -2.71304 D80 0.41533 0.00002 0.00000 0.00166 0.00166 0.41699 D81 0.01094 -0.00007 0.00000 -0.00387 -0.00387 0.00707 D82 3.14133 -0.00003 0.00000 -0.00151 -0.00151 3.13983 D83 -3.11908 -0.00005 0.00000 -0.00266 -0.00265 -3.12173 D84 0.01132 -0.00001 0.00000 -0.00030 -0.00030 0.01103 D85 -2.96059 0.00002 0.00000 0.00161 0.00161 -2.95898 D86 0.18185 0.00002 0.00000 0.00159 0.00159 0.18344 D87 0.19267 -0.00001 0.00000 -0.00085 -0.00085 0.19182 D88 -2.94808 -0.00001 0.00000 -0.00087 -0.00087 -2.94895 D89 -3.13159 -0.00001 0.00000 -0.00047 -0.00047 -3.13206 D90 0.02363 -0.00003 0.00000 -0.00139 -0.00139 0.02224 D91 0.00916 -0.00001 0.00000 -0.00045 -0.00045 0.00871 D92 -3.11880 -0.00003 0.00000 -0.00138 -0.00138 -3.12017 D93 3.13327 0.00002 0.00000 0.00072 0.00072 3.13399 D94 -0.00809 0.00002 0.00000 0.00109 0.00109 -0.00699 D95 -0.00750 0.00002 0.00000 0.00070 0.00070 -0.00680 D96 3.13433 0.00002 0.00000 0.00108 0.00108 3.13540 D97 -0.00449 -0.00000 0.00000 -0.00011 -0.00011 -0.00460 D98 -3.13984 -0.00001 0.00000 -0.00027 -0.00027 -3.14011 D99 3.12366 0.00002 0.00000 0.00082 0.00082 3.12448 D100 -0.01168 0.00001 0.00000 0.00065 0.00065 -0.01103 D101 -0.00195 0.00001 0.00000 0.00043 0.00043 -0.00152 D102 -3.13984 0.00000 0.00000 0.00010 0.00010 -3.13974 D103 3.13343 0.00001 0.00000 0.00058 0.00058 3.13401 D104 -0.00446 0.00000 0.00000 0.00025 0.00025 -0.00420 D105 0.00359 -0.00000 0.00000 -0.00018 -0.00018 0.00341 D106 -3.13946 -0.00001 0.00000 -0.00050 -0.00050 -3.13996 D107 3.14147 0.00000 0.00000 0.00015 0.00015 -3.14157 D108 -0.00158 -0.00000 0.00000 -0.00017 -0.00017 -0.00175 D109 0.00120 -0.00001 0.00000 -0.00039 -0.00039 0.00081 D110 -3.14063 -0.00002 0.00000 -0.00077 -0.00077 -3.14140 D111 -3.13893 -0.00000 0.00000 -0.00007 -0.00007 -3.13900 D112 0.00243 -0.00001 0.00000 -0.00045 -0.00045 0.00197 Item Value Threshold Converged? Maximum Force 0.002926 0.000002 NO RMS Force 0.000448 0.000001 NO Maximum Displacement 0.061418 0.000006 NO RMS Displacement 0.013223 0.000004 NO Predicted change in Energy=-8.890753D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649559 5.289753 7.263512 2 9 0 -1.124517 8.028014 3.884055 3 9 0 3.869599 9.728177 3.920450 4 8 0 3.116722 5.663373 4.842475 5 1 0 3.322749 5.433447 3.914700 6 7 0 5.302649 7.383721 0.941167 7 7 0 4.435681 5.993603 2.485133 8 7 0 4.993164 7.074679 3.083389 9 7 0 2.040430 7.524696 8.462030 10 7 0 -0.453015 9.361208 15.422077 11 6 0 4.643302 6.229898 1.201999 12 6 0 5.500663 7.889132 2.145655 13 6 0 4.947605 7.207436 4.528783 14 6 0 3.539272 6.960572 5.036981 15 6 0 2.426063 8.047394 4.920098 16 6 0 1.064240 7.570278 4.569028 17 6 0 0.106755 8.445122 4.210498 18 6 0 0.340208 9.867051 4.408556 19 6 0 1.625306 10.255891 4.346186 20 6 0 2.655545 9.418150 4.425651 21 6 0 3.069311 7.584596 6.286130 22 6 0 2.290654 6.908817 7.343765 23 6 0 1.008594 5.496991 8.840932 24 6 0 1.314034 6.737539 9.327466 25 6 0 0.935679 7.283682 10.645078 26 6 0 0.391179 6.468545 11.644755 27 6 0 0.030408 6.997980 12.872985 28 6 0 0.216350 8.362489 13.122266 29 6 0 0.766243 9.185645 12.133853 30 6 0 1.121579 8.646064 10.907884 31 6 0 -0.153881 8.915239 14.394366 32 1 0 4.308141 5.545202 0.436655 33 1 0 5.989616 8.822135 2.382135 34 1 0 0.847463 6.511392 4.621475 35 1 0 -0.477579 10.483706 4.775448 36 1 0 3.698754 8.365038 6.701315 37 1 0 0.440809 4.707685 9.311255 38 1 0 0.255603 5.406301 11.473049 39 1 0 -0.389309 6.360008 13.642437 40 1 0 0.910864 10.242189 12.329558 41 1 0 1.548193 9.276675 10.137191 42 1 0 5.313977 8.196374 4.791671 43 1 0 5.596339 6.450109 4.976909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.158906 0.000000 3 F 5.983666 5.275706 0.000000 4 O 2.855447 4.949566 4.235515 0.000000 5 H 3.746299 5.148874 4.329410 0.977794 0.000000 6 N 7.596171 7.098181 4.052929 4.791459 4.070070 7 N 5.575911 6.083718 4.040746 2.721354 1.896326 8 N 5.642613 6.243072 3.000688 2.933804 2.484956 9 N 2.565968 5.588209 5.369092 4.210000 5.166805 10 N 9.357336 11.634185 12.292562 11.762013 12.731984 11 C 6.825563 6.610173 4.497393 3.988041 3.120408 12 C 6.912325 6.850864 3.031889 4.232023 3.728702 13 C 4.693970 6.161144 2.808256 2.415505 2.482800 14 C 3.364534 4.921342 3.002565 1.378080 1.907488 15 C 3.701234 3.698700 2.430663 2.483262 2.940679 16 C 3.578217 2.338668 3.598225 2.814914 3.177272 17 C 4.653762 1.340364 3.986145 4.146977 4.415915 18 C 5.551291 2.408854 3.565689 5.056503 5.366218 19 C 5.759680 3.569108 2.344480 4.854054 5.130640 20 C 5.109709 4.063826 1.351026 3.805887 4.072357 21 C 2.870065 4.853327 3.291177 2.403640 3.211753 22 C 1.743219 4.988546 4.707542 2.913755 3.873038 23 C 1.715236 5.960442 7.092209 4.523222 5.443079 24 C 2.543338 6.102670 6.686602 4.951631 5.918921 25 C 3.990033 7.107030 7.733309 6.407226 7.376955 26 C 4.708329 8.059637 9.076866 7.372102 8.331823 27 C 6.083246 9.121167 10.116386 8.706066 9.671512 28 C 6.769106 9.341004 9.994236 9.178906 10.149300 29 C 6.299083 8.542496 8.796883 8.431805 9.389845 30 C 4.982473 7.400075 7.585963 7.047427 8.004417 31 C 8.200343 10.592259 11.249542 10.607077 11.577273 32 H 7.330709 6.896571 5.461357 4.565599 3.616667 33 H 7.425743 7.314184 2.771606 4.927938 4.576478 34 H 3.019292 2.594733 4.469055 2.432594 2.790795 35 H 6.139409 2.691382 4.494419 6.013244 6.378754 36 H 3.738000 5.595935 3.101701 3.330622 4.062122 37 H 2.448087 6.552048 8.125437 5.295643 6.160772 38 H 4.435865 8.146836 9.422385 7.226105 8.157007 39 H 6.781823 9.927175 11.135525 9.498257 10.453075 40 H 7.123000 8.965037 8.929246 9.049186 9.987544 41 H 4.915674 6.914061 6.651364 6.599261 7.525878 42 H 5.290217 6.504331 2.278525 3.353595 3.516793 43 H 4.706596 6.989566 3.852723 2.604904 2.707601 6 7 8 9 10 6 N 0.000000 7 N 2.251198 0.000000 8 N 2.186413 1.355515 0.000000 9 N 8.199106 6.618517 6.152312 0.000000 10 N 15.707796 14.233925 13.679631 7.617893 0.000000 11 C 1.354281 1.321127 2.091814 7.820454 15.426865 12 C 1.321152 2.200560 1.341728 7.211284 14.624522 13 C 3.609449 2.431453 1.452193 4.901301 12.347845 14 C 4.479313 2.872370 2.437898 3.780969 11.382074 15 C 4.954503 3.766388 3.302981 3.601002 10.968444 16 C 5.582140 4.265576 4.229561 4.013787 11.103970 17 C 6.229961 5.265590 5.198604 4.760442 11.262861 18 C 6.543358 5.956178 5.586002 4.980767 11.053629 19 C 5.776363 5.434044 4.801796 4.957008 11.304655 20 C 4.825732 4.319956 3.571833 4.500655 11.427500 21 C 5.796273 4.341176 3.770780 2.407639 9.951313 22 C 7.091608 5.389347 5.047958 1.300936 8.876996 23 C 9.187216 7.237936 7.177409 2.306477 7.770453 24 C 9.308953 7.557489 7.255216 1.377042 6.866614 25 C 10.641725 8.972124 8.584055 2.458507 5.391132 26 C 11.812149 10.024083 9.738719 3.737006 4.832010 27 C 13.050425 11.327960 10.975930 4.875873 3.509474 28 C 13.236601 11.686016 11.191759 5.074147 2.595114 29 C 12.210738 10.805170 10.209502 4.226652 3.511386 30 C 10.881650 9.431944 8.870240 2.843230 4.834119 31 C 14.598214 13.093123 12.562562 6.476204 1.159551 32 H 2.150286 2.100855 3.132691 8.571322 16.180030 33 H 2.148802 3.228919 2.130324 7.365090 14.554662 34 H 5.844169 4.208013 4.457560 4.147267 11.245697 35 H 7.597543 7.038942 6.664350 5.356025 10.705667 36 H 6.059272 4.893155 4.053384 2.560534 9.709851 37 H 10.042760 8.013022 8.069257 3.348958 7.732809 38 H 11.844973 9.929784 9.778260 4.091386 5.633671 39 H 13.955954 12.161424 11.873301 5.839242 3.489753 40 H 12.536111 11.286609 10.591976 4.859883 3.492845 41 H 10.111680 8.813066 8.153081 2.473438 5.651725 42 H 3.935341 3.308129 2.068659 4.963749 12.149920 43 H 4.152722 2.786480 2.083106 5.093652 12.416549 11 12 13 14 15 11 C 0.000000 12 C 2.092514 0.000000 13 C 3.480758 2.539662 0.000000 14 C 4.057075 3.615113 1.517435 0.000000 15 C 4.695072 4.144363 2.686416 1.560154 0.000000 16 C 5.093446 5.065200 3.900487 2.591622 1.485076 17 C 5.876950 5.802322 5.006696 3.830031 2.457826 18 C 6.482862 5.971866 5.321289 4.367671 2.814892 19 C 5.933198 5.046016 4.512659 3.872931 2.418273 20 C 4.950562 3.953602 3.186131 2.682236 1.475165 21 C 5.491908 4.811211 2.599713 1.473310 1.579239 22 C 6.611896 6.187529 3.882355 2.623543 2.681204 23 C 8.491263 8.409979 6.085725 4.797545 4.887404 24 C 8.795734 8.392403 6.037466 4.838356 4.730457 25 C 10.199445 9.666738 7.315082 6.191433 5.964889 26 C 11.277795 10.879236 8.481982 7.335888 7.201009 27 C 12.573013 12.074496 9.687538 8.585830 8.371908 28 C 12.893356 12.191555 9.877594 8.853192 8.500452 29 C 11.969689 11.129230 8.901358 7.937646 7.489251 30 C 10.603990 9.824764 7.576349 6.569142 6.157408 31 C 14.292046 13.529881 11.237058 10.247964 9.857537 32 H 1.080228 3.136367 4.462897 4.874159 5.468495 33 H 3.150393 1.079580 2.881170 4.064211 4.443016 34 H 5.116683 5.447947 4.159836 2.760479 2.222714 35 H 7.555650 7.027589 6.342508 5.349390 3.793109 36 H 5.974402 4.922134 2.760356 2.183568 2.212098 37 H 9.259488 9.331106 7.030789 5.739807 5.863203 38 H 11.199316 10.985234 8.572152 7.390616 7.391038 39 H 13.420455 13.007920 10.595257 9.478835 9.319485 40 H 12.403715 11.415560 9.292852 8.417792 7.874837 41 H 9.934798 9.022856 6.876917 5.944819 5.431376 42 H 4.147599 2.670327 1.086893 2.176456 2.894605 43 H 3.899580 3.177411 1.093260 2.120308 3.550380 16 17 18 19 20 16 C 0.000000 17 C 1.345613 0.000000 18 C 2.413532 1.454513 0.000000 19 C 2.752630 2.367128 1.344085 0.000000 20 C 2.442835 2.736678 2.358515 1.330232 0.000000 21 C 2.639878 3.718265 4.022796 3.603381 2.644713 22 C 3.104962 4.116675 4.601178 4.542144 3.865913 23 C 4.748766 5.562887 6.260201 6.574968 6.130468 24 C 4.837208 5.527813 5.910825 6.106458 5.745704 25 C 6.084163 6.590893 6.776620 6.998974 6.796702 26 C 7.192547 7.697787 7.994687 8.314816 8.120528 27 C 8.387612 8.782865 8.942824 9.266282 9.170933 28 C 8.631593 8.912825 8.843517 9.087888 9.093691 29 C 7.741110 7.985164 7.766983 7.907665 7.939767 30 C 6.429752 6.776816 6.659025 6.775040 6.705857 31 C 9.991497 10.198044 10.043230 10.292170 10.369237 32 H 5.630305 6.348470 7.085116 6.683758 5.800249 33 H 5.532539 6.171962 6.092130 4.996035 3.955657 34 H 1.082120 2.111129 3.400455 3.834332 3.428813 35 H 3.302708 2.194639 1.087956 2.158307 3.327798 36 H 3.481229 4.371846 4.335045 3.663488 2.715875 37 H 5.574210 6.332278 7.117980 7.539067 7.138814 38 H 7.280260 7.874086 8.355388 8.728504 8.456978 39 H 9.268458 9.672397 9.904348 10.278952 10.177059 40 H 8.209048 8.354351 7.950387 8.015288 8.136013 41 H 5.843838 6.155884 5.884303 5.873716 5.819616 42 H 4.301375 5.245455 5.260829 4.248101 2.948553 43 H 4.686264 5.890925 6.294874 5.536325 4.214430 21 22 23 24 25 21 C 0.000000 22 C 1.477015 0.000000 23 C 3.889943 2.424549 0.000000 24 C 3.612232 2.217700 1.367102 0.000000 25 C 4.862443 3.588196 2.540183 1.475644 0.000000 26 C 6.093670 4.722326 3.030931 2.508754 1.400101 27 C 7.277754 5.974022 4.412173 3.779713 2.421717 28 C 7.448306 6.309277 5.212347 4.271520 2.796019 29 C 6.485625 5.518398 4.950579 3.764187 2.421285 30 C 5.126498 4.133729 3.768517 2.485404 1.399896 31 C 8.826271 7.727384 6.623927 5.707069 4.231582 32 H 6.317451 7.323788 9.028909 9.456895 10.890717 33 H 5.029997 6.477722 8.808134 8.628107 9.807413 34 H 2.976484 3.106705 4.342671 4.734468 6.073550 35 H 4.823633 5.199923 6.603348 6.161535 6.833009 36 H 1.085204 2.125104 4.476674 3.902859 4.935299 37 H 4.933256 3.483953 1.080087 2.209772 2.942744 38 H 6.290154 4.842517 2.739208 2.737882 2.161620 39 H 8.220518 6.867071 5.074780 4.654341 3.404840 40 H 6.945842 6.154131 5.890414 4.632244 3.404534 41 H 4.472985 3.736473 4.032055 2.675388 2.145960 42 H 2.765178 4.160705 6.497653 6.221027 7.366469 43 H 3.063820 4.091451 6.073426 6.111308 7.385440 26 27 28 29 30 26 C 0.000000 27 C 1.385282 0.000000 28 C 2.408449 1.399500 0.000000 29 C 2.786130 2.423561 1.398903 0.000000 30 C 2.412063 2.787195 2.409012 1.385788 0.000000 31 C 3.720721 2.454475 1.435563 2.455538 3.722205 32 H 11.908680 13.231473 13.623678 12.752345 11.376123 33 H 11.076011 12.202362 12.202143 11.068504 9.819226 34 H 7.038217 8.306128 8.722862 7.974588 6.644616 35 H 8.003977 8.830541 8.640051 7.574838 6.598562 36 H 6.242942 7.308565 7.304502 6.227799 4.941258 37 H 2.923751 4.254386 5.285053 5.303310 4.303894 38 H 1.084541 2.131661 3.385338 3.870512 3.400793 39 H 2.147482 1.084079 2.155767 3.405195 3.871255 40 H 3.870325 3.405203 2.154996 1.084206 2.147830 41 H 3.390726 3.870490 3.394145 2.146251 1.083346 42 H 8.613019 9.729331 9.767918 8.692996 7.428761 43 H 8.458971 9.676144 9.947277 9.057308 7.747397 31 32 33 34 35 31 C 0.000000 32 H 15.036106 0.000000 33 H 13.492403 4.165398 0.000000 34 H 10.113881 5.515662 6.065964 0.000000 35 H 9.751331 8.131240 7.093193 4.190314 0.000000 36 H 8.621401 6.897014 4.910429 3.986428 5.063544 37 H 6.625345 9.716800 9.784205 5.041107 7.401311 38 H 4.584149 11.757735 11.277923 6.965313 8.436555 39 H 2.673954 14.040037 13.173730 9.106607 9.779375 40 H 2.675427 13.230432 11.258842 8.563727 7.684445 41 H 4.599047 10.753678 8.948393 6.209746 5.857385 42 H 11.073662 5.196785 2.579521 4.776807 6.226899 43 H 11.306210 4.805436 3.537518 4.762553 7.294037 36 37 38 39 40 36 H 0.000000 37 H 5.549975 0.000000 38 H 6.586263 2.279412 0.000000 39 H 8.301300 4.709396 2.455956 0.000000 40 H 6.555390 6.321539 4.954674 4.299469 0.000000 41 H 4.154664 4.773274 4.293612 4.954555 2.478887 42 H 2.506818 7.506354 8.832467 10.688114 8.966187 43 H 3.200213 6.957160 8.474245 10.532211 9.507628 41 42 43 41 H 0.000000 42 H 6.627425 0.000000 43 H 7.141811 1.778619 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): 0.3229616 0.0641154 0.0617837 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 2861.3770256603 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 = 2861.3429656154 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.001067 0.004329 -0.002590 Rot= 1.000000 -0.000100 0.000009 0.000018 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= 36645075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3282. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1178 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3282. Iteration 1 A^-1*A deviation from orthogonality is 3.68D-15 for 2258 2167. Error on total polarization charges = 0.00562 SCF Done: E(RwB97XD) = -1754.30468034 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 0.000340417 -0.000308013 0.000045681 2 9 -0.000422112 -0.000229838 -0.000010809 3 9 -0.000059646 -0.000443885 -0.000026274 4 8 -0.000201637 0.000451626 0.001340013 5 1 0.000103342 -0.000242721 -0.000302439 6 7 0.000203900 0.000137107 -0.000985541 7 7 0.000089954 0.000373097 -0.000057643 8 7 0.000030518 -0.000396845 -0.000707704 9 7 0.000009938 0.000038117 0.000405799 10 7 -0.000017366 0.000016046 0.000053681 11 6 0.000651316 0.000923863 0.000518076 12 6 -0.000675112 -0.000588187 0.000141313 13 6 -0.000069069 -0.000158384 0.000321251 14 6 -0.000200568 -0.001041642 0.000132765 15 6 -0.000370616 0.001363684 -0.000573465 16 6 0.000025091 -0.000258942 0.000025789 17 6 0.000555860 0.000676348 0.000216775 18 6 -0.000481808 -0.001031176 -0.000214044 19 6 0.000192452 0.001691954 -0.000042342 20 6 0.000375390 -0.001273278 0.000314131 21 6 0.000212900 -0.000440473 0.000183562 22 6 -0.000423632 -0.000152572 -0.000135423 23 6 -0.000142461 0.000221006 -0.000247569 24 6 0.000305097 0.000141289 -0.000067311 25 6 0.000011888 0.000215998 0.000018332 26 6 0.000056316 -0.000036263 -0.000134527 27 6 -0.000041886 0.000165014 0.000195725 28 6 0.000029053 -0.000140468 -0.000161122 29 6 -0.000087751 0.000113105 0.000248215 30 6 0.000005061 -0.000331264 -0.000158193 31 6 -0.000005308 0.000033102 0.000046426 32 1 0.000033461 0.000087062 0.000071979 33 1 -0.000023255 0.000024866 0.000010138 34 1 0.000003291 0.000082524 -0.000088449 35 1 0.000016202 0.000032779 -0.000044874 36 1 -0.000004568 0.000074440 -0.000103249 37 1 0.000003895 -0.000007406 -0.000113874 38 1 0.000002611 0.000022072 0.000006792 39 1 0.000008059 0.000027243 -0.000002103 40 1 -0.000007823 -0.000039772 -0.000001728 41 1 0.000010055 0.000006075 -0.000037475 42 1 -0.000165208 0.000125550 -0.000171797 43 1 0.000123758 0.000077163 0.000091513 ------------------------------------------------------------------- Cartesian Forces: Max 0.001691954 RMS 0.000385068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002084392 RMS 0.000360695 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= -3.97D-05 DEPred=-8.89D-05 R= 4.46D-01 Trust test= 4.46D-01 RLast= 5.48D-02 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00581 0.01027 0.01072 0.01089 0.01213 Eigenvalues --- 0.01435 0.01568 0.01612 0.01612 0.01642 Eigenvalues --- 0.01722 0.01773 0.01787 0.01880 0.01975 Eigenvalues --- 0.02021 0.02097 0.02104 0.02105 0.02153 Eigenvalues --- 0.02158 0.02173 0.02187 0.02188 0.02211 Eigenvalues --- 0.02213 0.02217 0.02276 0.02382 0.02455 Eigenvalues --- 0.02494 0.02520 0.02543 0.02564 0.02645 Eigenvalues --- 0.02733 0.02850 0.04509 0.04556 0.05117 Eigenvalues --- 0.05778 0.09120 0.09233 0.11200 0.12584 Eigenvalues --- 0.14389 0.15729 0.15807 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16045 0.17344 0.19248 0.20494 0.21035 Eigenvalues --- 0.22024 0.22412 0.22611 0.22961 0.23236 Eigenvalues --- 0.23512 0.23824 0.23976 0.24211 0.24346 Eigenvalues --- 0.24604 0.24819 0.24939 0.24999 0.24999 Eigenvalues --- 0.25000 0.25000 0.30065 0.30286 0.30528 Eigenvalues --- 0.32162 0.32893 0.33457 0.33936 0.34691 Eigenvalues --- 0.34899 0.35011 0.35065 0.35160 0.35312 Eigenvalues --- 0.35391 0.35421 0.35477 0.35609 0.35740 Eigenvalues --- 0.35852 0.35934 0.35980 0.36709 0.38927 Eigenvalues --- 0.40328 0.41930 0.42525 0.45747 0.45931 Eigenvalues --- 0.46754 0.47165 0.47934 0.48266 0.49038 Eigenvalues --- 0.49637 0.50087 0.51628 0.53079 0.54312 Eigenvalues --- 0.54836 0.55801 0.56828 0.58093 0.60658 Eigenvalues --- 0.61551 0.64190 1.28169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.49931128D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.47004 0.52996 Iteration 1 RMS(Cart)= 0.02743913 RMS(Int)= 0.00020180 Iteration 2 RMS(Cart)= 0.00041800 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29421 -0.00005 0.00005 -0.00018 -0.00014 3.29407 R2 3.24133 -0.00004 0.00061 -0.00144 -0.00084 3.24049 R3 2.53292 0.00046 -0.00120 0.00320 0.00200 2.53492 R4 2.55307 -0.00014 0.00101 -0.00243 -0.00142 2.55165 R5 1.84776 0.00037 0.00303 -0.00630 -0.00327 1.84449 R6 2.60419 -0.00031 0.00037 -0.00124 -0.00086 2.60333 R7 2.55922 -0.00045 -0.00110 0.00192 0.00082 2.56004 R8 2.49662 -0.00010 -0.00193 0.00419 0.00227 2.49888 R9 2.56155 -0.00078 -0.00032 -0.00024 -0.00055 2.56100 R10 2.49657 0.00029 0.00029 -0.00034 -0.00005 2.49652 R11 2.53550 0.00005 0.00134 -0.00294 -0.00160 2.53390 R12 2.74425 0.00097 -0.00033 0.00238 0.00205 2.74629 R13 2.45841 0.00019 -0.00053 0.00138 0.00085 2.45926 R14 2.60223 -0.00035 -0.00101 0.00180 0.00079 2.60302 R15 2.19123 0.00006 -0.00024 0.00056 0.00032 2.19156 R16 2.04133 -0.00012 0.00036 -0.00102 -0.00065 2.04068 R17 2.04011 0.00001 0.00054 -0.00118 -0.00064 2.03947 R18 2.86754 0.00053 0.00062 -0.00027 0.00036 2.86789 R19 2.05393 0.00002 0.00074 -0.00163 -0.00089 2.05304 R20 2.06596 0.00006 0.00110 -0.00235 -0.00125 2.06471 R21 2.94826 -0.00015 -0.00129 0.00353 0.00224 2.95051 R22 2.78415 -0.00018 0.00100 -0.00261 -0.00160 2.78255 R23 2.80639 -0.00018 0.00109 -0.00293 -0.00184 2.80455 R24 2.78766 -0.00077 0.00079 -0.00324 -0.00246 2.78520 R25 2.98433 0.00070 -0.00048 0.00183 0.00134 2.98567 R26 2.54284 -0.00000 0.00012 -0.00030 -0.00018 2.54266 R27 2.04491 -0.00009 0.00032 -0.00088 -0.00055 2.04436 R28 2.74863 -0.00028 0.00061 -0.00173 -0.00112 2.74751 R29 2.53995 0.00069 -0.00107 0.00327 0.00219 2.54214 R30 2.05594 -0.00001 0.00051 -0.00115 -0.00064 2.05530 R31 2.51377 0.00085 -0.00121 0.00365 0.00243 2.51621 R32 2.79115 -0.00005 0.00008 -0.00028 -0.00020 2.79096 R33 2.05074 0.00001 0.00074 -0.00162 -0.00089 2.04985 R34 2.58345 0.00014 0.00013 -0.00013 0.00000 2.58345 R35 2.04107 -0.00005 0.00060 -0.00141 -0.00082 2.04025 R36 2.78856 0.00010 -0.00009 0.00039 0.00030 2.78886 R37 2.64581 0.00001 -0.00046 0.00105 0.00059 2.64640 R38 2.64542 -0.00021 -0.00056 0.00095 0.00039 2.64582 R39 2.61780 0.00020 0.00042 -0.00065 -0.00024 2.61757 R40 2.04948 -0.00002 0.00084 -0.00191 -0.00108 2.04841 R41 2.64467 -0.00014 -0.00049 0.00090 0.00041 2.64508 R42 2.04861 -0.00002 0.00066 -0.00151 -0.00085 2.04776 R43 2.64354 -0.00008 -0.00030 0.00056 0.00026 2.64380 R44 2.71282 0.00011 0.00051 -0.00096 -0.00045 2.71237 R45 2.61876 0.00023 0.00046 -0.00072 -0.00026 2.61850 R46 2.04885 -0.00004 0.00062 -0.00145 -0.00083 2.04802 R47 2.04723 0.00003 0.00060 -0.00128 -0.00068 2.04655 A1 1.55367 -0.00026 -0.00153 0.00274 0.00122 1.55489 A2 1.86572 0.00026 0.00033 0.00031 0.00064 1.86636 A3 1.79600 -0.00099 -0.00222 0.00227 0.00005 1.79606 A4 1.79402 -0.00026 -0.00168 0.00299 0.00130 1.79533 A5 1.90839 -0.00028 -0.00081 0.00098 0.00017 1.90856 A6 2.09358 0.00156 0.00023 0.00356 0.00378 2.09736 A7 2.28102 -0.00128 0.00058 -0.00455 -0.00397 2.27705 A8 1.95096 -0.00012 0.00014 -0.00063 -0.00049 1.95047 A9 1.99979 0.00076 0.00281 -0.00411 -0.00131 1.99848 A10 2.15871 -0.00039 -0.00193 0.00318 0.00125 2.15996 A11 2.12469 -0.00037 -0.00088 0.00094 0.00006 2.12474 A12 1.92653 0.00077 0.00190 -0.00212 -0.00021 1.92631 A13 2.21205 -0.00038 -0.00193 0.00327 0.00135 2.21340 A14 2.14459 -0.00040 0.00001 -0.00112 -0.00112 2.14347 A15 1.92579 0.00208 0.00297 -0.00020 0.00276 1.92855 A16 1.88951 -0.00115 -0.00226 -0.00234 -0.00460 1.88491 A17 1.90290 -0.00013 -0.00037 0.00526 0.00489 1.90779 A18 1.96045 -0.00079 -0.00138 -0.00229 -0.00368 1.95677 A19 1.87628 -0.00029 0.00086 0.00087 0.00171 1.87799 A20 1.90830 0.00030 0.00021 -0.00102 -0.00080 1.90749 A21 1.97191 0.00111 -0.00029 0.00512 0.00485 1.97676 A22 2.01127 0.00020 0.00330 -0.00456 -0.00126 2.01001 A23 2.00485 -0.00044 -0.00174 0.00112 -0.00061 2.00424 A24 2.12211 -0.00113 -0.00088 -0.00200 -0.00288 2.11922 A25 2.10725 -0.00064 -0.00024 -0.00297 -0.00321 2.10404 A26 2.03556 0.00032 0.00071 0.00007 0.00078 2.03634 A27 2.16690 -0.00045 -0.00200 0.00039 -0.00161 2.16529 A28 1.94116 0.00012 0.00023 0.00003 0.00026 1.94142 A29 2.07584 0.00006 0.00090 -0.00169 -0.00078 2.07505 A30 2.09310 -0.00001 -0.00033 0.00227 0.00194 2.09504 A31 2.10205 -0.00016 -0.00023 -0.00038 -0.00061 2.10144 A32 2.07901 0.00012 0.00077 -0.00112 -0.00035 2.07866 A33 2.10198 0.00005 -0.00055 0.00152 0.00097 2.10296 A34 2.11323 -0.00024 0.00016 -0.00094 -0.00078 2.11244 A35 2.07696 -0.00001 0.00007 -0.00015 -0.00008 2.07688 A36 2.07727 0.00026 -0.00046 0.00165 0.00119 2.07846 A37 2.01524 0.00026 -0.00024 0.00160 0.00136 2.01660 A38 2.07074 -0.00009 -0.00029 0.00032 0.00003 2.07077 A39 2.17774 -0.00017 -0.00036 0.00016 -0.00020 2.17754 A40 2.15980 -0.00100 0.00164 -0.00600 -0.00436 2.15544 A41 2.06959 -0.00079 -0.00083 -0.00036 -0.00118 2.06840 A42 2.12834 0.00019 0.00152 -0.00311 -0.00158 2.12676 A43 2.07686 0.00059 -0.00123 0.00405 0.00283 2.07969 A44 2.19135 0.00035 0.00024 -0.00061 -0.00037 2.19098 A45 2.03081 -0.00036 0.00107 -0.00221 -0.00115 2.02967 A46 2.13974 0.00057 0.00198 -0.00358 -0.00161 2.13813 A47 1.93525 -0.00054 -0.00089 0.00052 -0.00038 1.93487 A48 1.93999 0.00004 -0.00127 0.00301 0.00174 1.94173 A49 1.99164 0.00023 0.00108 -0.00181 -0.00073 1.99091 A50 2.19673 -0.00006 0.00019 -0.00062 -0.00042 2.19631 A51 2.09476 -0.00017 -0.00129 0.00242 0.00113 2.09589 A52 1.93204 0.00021 0.00125 -0.00222 -0.00098 1.93106 A53 2.10437 -0.00020 -0.00012 -0.00039 -0.00051 2.10386 A54 2.24671 -0.00001 -0.00112 0.00264 0.00152 2.24823 A55 1.99643 -0.00007 -0.00097 0.00191 0.00094 1.99738 A56 2.07700 -0.00008 -0.00050 0.00094 0.00045 2.07744 A57 2.20972 0.00015 0.00146 -0.00286 -0.00139 2.20833 A58 2.11973 0.00011 0.00120 -0.00240 -0.00119 2.11854 A59 2.08721 -0.00005 -0.00042 0.00081 0.00039 2.08760 A60 2.07624 -0.00006 -0.00078 0.00158 0.00081 2.07705 A61 2.10811 0.00002 0.00047 -0.00099 -0.00052 2.10759 A62 2.10111 -0.00001 -0.00070 0.00154 0.00084 2.10195 A63 2.07390 -0.00001 0.00022 -0.00055 -0.00032 2.07358 A64 2.08973 0.00000 0.00077 -0.00171 -0.00094 2.08879 A65 2.10044 0.00002 0.00060 -0.00125 -0.00065 2.09978 A66 2.09300 -0.00002 -0.00137 0.00296 0.00159 2.09459 A67 2.09450 -0.00001 -0.00166 0.00368 0.00202 2.09652 A68 2.09323 0.00001 0.00069 -0.00151 -0.00082 2.09241 A69 2.09545 -0.00000 0.00097 -0.00217 -0.00120 2.09426 A70 2.09065 -0.00001 0.00125 -0.00284 -0.00158 2.08907 A71 2.09245 -0.00000 -0.00150 0.00335 0.00185 2.09430 A72 2.10008 0.00001 0.00025 -0.00052 -0.00027 2.09982 A73 2.10710 0.00005 -0.00006 0.00027 0.00022 2.10732 A74 2.07743 -0.00005 -0.00096 0.00200 0.00104 2.07847 A75 2.09865 -0.00001 0.00102 -0.00228 -0.00126 2.09740 A76 3.14113 -0.00001 -0.00020 -0.00005 -0.00025 3.14087 A77 3.14168 0.00000 0.00002 0.00005 0.00007 3.14175 D1 0.00554 0.00020 0.00289 0.00067 0.00356 0.00910 D2 3.13616 0.00010 0.00173 -0.00079 0.00094 3.13710 D3 -0.00685 -0.00019 -0.00266 -0.00086 -0.00353 -0.01038 D4 3.12315 -0.00007 -0.00209 0.00170 -0.00039 3.12276 D5 -0.83907 0.00004 -0.00231 0.00444 0.00213 -0.83694 D6 1.70889 -0.00011 0.00048 0.00167 0.00215 1.71103 D7 2.93173 0.00022 0.00084 0.00110 0.00194 2.93367 D8 -0.00877 0.00003 0.00009 0.00055 0.00063 -0.00814 D9 3.13456 -0.00004 -0.00049 -0.00005 -0.00053 3.13402 D10 0.00680 0.00004 0.00097 -0.00085 0.00012 0.00692 D11 -3.12808 -0.00002 0.00274 -0.00643 -0.00369 -3.13176 D12 -0.00227 0.00011 0.00161 -0.00053 0.00108 -0.00118 D13 3.12017 0.00006 0.00166 -0.00156 0.00009 3.12026 D14 0.00696 -0.00008 -0.00105 -0.00002 -0.00107 0.00589 D15 -3.13633 -0.00002 -0.00049 0.00056 0.00007 -3.13626 D16 -0.00306 -0.00010 -0.00170 0.00091 -0.00078 -0.00384 D17 3.13213 -0.00004 -0.00341 0.00626 0.00285 3.13498 D18 -3.12276 -0.00009 -0.00174 0.00196 0.00022 -3.12254 D19 0.01243 -0.00003 -0.00345 0.00731 0.00386 0.01628 D20 -0.84835 -0.00048 -0.00708 0.00474 -0.00234 -0.85070 D21 -3.00023 -0.00006 -0.00576 0.00927 0.00350 -2.99673 D22 1.20850 0.00032 -0.00451 0.00885 0.00435 1.21285 D23 2.26940 -0.00051 -0.00704 0.00356 -0.00349 2.26591 D24 0.11753 -0.00010 -0.00573 0.00809 0.00235 0.11988 D25 -1.95693 0.00028 -0.00447 0.00767 0.00320 -1.95373 D26 -0.00258 -0.00015 -0.00226 -0.00026 -0.00252 -0.00510 D27 -3.13390 -0.00006 -0.00119 0.00112 -0.00006 -3.13396 D28 -0.00294 -0.00000 0.00013 -0.00043 -0.00030 -0.00325 D29 -3.13643 0.00005 0.00126 -0.00073 0.00053 -3.13589 D30 1.14999 0.00090 0.00810 0.02477 0.03287 1.18286 D31 -1.35559 0.00048 0.00351 0.02848 0.03198 -1.32361 D32 -2.66187 0.00085 0.00414 0.03023 0.03436 -2.62751 D33 -3.02316 0.00035 0.00636 0.02009 0.02645 -2.99671 D34 0.75444 -0.00007 0.00177 0.02379 0.02556 0.78001 D35 -0.55184 0.00030 0.00240 0.02554 0.02794 -0.52390 D36 -0.92317 0.00005 0.00634 0.01802 0.02436 -0.89881 D37 2.85443 -0.00037 0.00175 0.02172 0.02347 2.87791 D38 1.54815 -0.00000 0.00238 0.02347 0.02585 1.57400 D39 -0.03645 -0.00032 -0.00435 0.00603 0.00169 -0.03476 D40 -2.58537 -0.00035 -0.00246 0.00508 0.00263 -2.58274 D41 2.45594 0.00040 -0.00089 0.00550 0.00461 2.46055 D42 -0.09298 0.00037 0.00100 0.00455 0.00555 -0.08742 D43 0.07910 -0.00001 -0.00242 0.00212 -0.00030 0.07879 D44 2.66429 0.00003 -0.00271 0.00339 0.00068 2.66497 D45 -2.38050 -0.00050 0.00107 -0.00481 -0.00373 -2.38423 D46 0.20469 -0.00045 0.00079 -0.00354 -0.00274 0.20195 D47 -2.92985 0.00011 0.00133 0.00030 0.00163 -2.92823 D48 0.22957 0.00007 0.00173 -0.00109 0.00064 0.23021 D49 -0.30709 -0.00007 -0.00111 0.00125 0.00015 -0.30694 D50 2.85233 -0.00010 -0.00070 -0.00014 -0.00083 2.85150 D51 2.23599 0.00018 -0.00002 0.00306 0.00304 2.23902 D52 -0.88778 0.00014 0.00039 0.00167 0.00205 -0.88572 D53 0.11535 0.00024 0.00257 -0.00324 -0.00067 0.11468 D54 3.12081 0.00018 -0.00150 0.00121 -0.00029 3.12052 D55 -2.46097 0.00015 0.00418 -0.00415 0.00003 -2.46094 D56 0.54449 0.00008 0.00011 0.00030 0.00041 0.54490 D57 1.28583 -0.00013 0.00261 -0.00444 -0.00183 1.28400 D58 -1.99190 -0.00020 -0.00146 0.00002 -0.00145 -1.99335 D59 -0.20529 0.00013 0.00124 -0.00073 0.00051 -0.20478 D60 -2.55485 0.00008 0.00219 -0.00222 -0.00003 -2.55489 D61 2.28526 0.00044 0.00266 0.00030 0.00296 2.28823 D62 -0.06430 0.00040 0.00361 -0.00119 0.00242 -0.06188 D63 3.13517 0.00005 0.00223 -0.00350 -0.00127 3.13390 D64 -0.19801 0.00011 0.00087 -0.00013 0.00074 -0.19727 D65 -0.02449 0.00009 0.00183 -0.00212 -0.00029 -0.02478 D66 2.92551 0.00015 0.00047 0.00125 0.00172 2.92724 D67 -2.81763 -0.00002 -0.00118 0.00184 0.00066 -2.81698 D68 0.52449 -0.00003 0.00329 -0.00874 -0.00545 0.51904 D69 0.51152 -0.00005 0.00014 -0.00137 -0.00123 0.51029 D70 -2.42954 -0.00006 0.00461 -0.01194 -0.00734 -2.43688 D71 -0.27712 0.00001 -0.00110 0.00261 0.00151 -0.27561 D72 2.65001 0.00003 -0.00587 0.01396 0.00809 2.65810 D73 2.73836 -0.00013 -0.00352 0.00305 -0.00046 2.73791 D74 -0.26232 0.00002 0.00091 -0.00180 -0.00089 -0.26321 D75 -0.10363 -0.00002 0.00066 0.00335 0.00401 -0.09963 D76 3.02639 -0.00011 -0.00055 0.00178 0.00123 3.02762 D77 1.22243 0.00024 0.00112 0.00296 0.00409 1.22652 D78 -1.93073 0.00014 -0.00008 0.00140 0.00132 -1.92941 D79 -2.71304 0.00006 0.00033 0.00348 0.00380 -2.70924 D80 0.41699 -0.00004 -0.00088 0.00191 0.00103 0.41802 D81 0.00707 0.00015 0.00205 0.00092 0.00297 0.01004 D82 3.13983 0.00010 0.00080 0.00127 0.00207 -3.14129 D83 -3.12173 0.00003 0.00141 -0.00188 -0.00047 -3.12220 D84 0.01103 -0.00003 0.00016 -0.00153 -0.00137 0.00965 D85 -2.95898 -0.00002 -0.00085 0.00120 0.00035 -2.95863 D86 0.18344 -0.00002 -0.00084 0.00094 0.00010 0.18353 D87 0.19182 0.00004 0.00045 0.00084 0.00128 0.19310 D88 -2.94895 0.00003 0.00046 0.00057 0.00103 -2.94792 D89 -3.13206 -0.00001 0.00025 -0.00080 -0.00055 -3.13261 D90 0.02224 -0.00000 0.00074 -0.00180 -0.00106 0.02118 D91 0.00871 -0.00000 0.00024 -0.00053 -0.00030 0.00842 D92 -3.12017 0.00000 0.00073 -0.00154 -0.00081 -3.12098 D93 3.13399 0.00000 -0.00038 0.00100 0.00062 3.13461 D94 -0.00699 0.00001 -0.00058 0.00151 0.00093 -0.00607 D95 -0.00680 -0.00000 -0.00037 0.00075 0.00038 -0.00642 D96 3.13540 -0.00000 -0.00057 0.00125 0.00068 3.13608 D97 -0.00460 0.00000 0.00006 -0.00010 -0.00005 -0.00465 D98 -3.14011 0.00000 0.00014 -0.00022 -0.00008 -3.14019 D99 3.12448 -0.00000 -0.00043 0.00090 0.00047 3.12495 D100 -0.01103 0.00000 -0.00035 0.00078 0.00044 -0.01059 D101 -0.00152 0.00000 -0.00023 0.00055 0.00032 -0.00121 D102 -3.13974 0.00001 -0.00005 0.00030 0.00024 -3.13950 D103 3.13401 -0.00000 -0.00031 0.00065 0.00034 3.13435 D104 -0.00420 0.00000 -0.00013 0.00040 0.00026 -0.00394 D105 0.00341 -0.00000 0.00009 -0.00033 -0.00024 0.00317 D106 -3.13996 0.00000 0.00026 -0.00054 -0.00027 -3.14023 D107 -3.14157 -0.00001 -0.00008 -0.00008 -0.00016 3.14145 D108 -0.00175 -0.00000 0.00009 -0.00029 -0.00020 -0.00195 D109 0.00081 0.00000 0.00021 -0.00032 -0.00011 0.00070 D110 -3.14140 0.00000 0.00041 -0.00083 -0.00042 3.14137 D111 -3.13900 -0.00000 0.00004 -0.00012 -0.00008 -3.13908 D112 0.00197 -0.00000 0.00024 -0.00063 -0.00038 0.00159 Item Value Threshold Converged? Maximum Force 0.002084 0.000002 NO RMS Force 0.000361 0.000001 NO Maximum Displacement 0.182728 0.000006 NO RMS Displacement 0.027473 0.000004 NO Predicted change in Energy=-7.559618D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.649881 5.278787 7.276914 2 9 0 -1.123275 8.011383 3.888662 3 9 0 3.876910 9.687801 3.904929 4 8 0 3.111295 5.637902 4.854205 5 1 0 3.316453 5.401338 3.929735 6 7 0 5.297285 7.457642 0.950011 7 7 0 4.421949 6.028300 2.451997 8 7 0 4.988434 7.085780 3.082443 9 7 0 2.043193 7.519110 8.463884 10 7 0 -0.452075 9.382089 15.415904 11 6 0 4.629762 6.300683 1.176095 12 6 0 5.500378 7.924773 2.170321 13 6 0 4.947780 7.179289 4.532138 14 6 0 3.539294 6.933931 5.041206 15 6 0 2.428267 8.024142 4.919359 16 6 0 1.064718 7.550200 4.574862 17 6 0 0.110825 8.426658 4.211090 18 6 0 0.350092 9.848806 4.395831 19 6 0 1.637287 10.233946 4.328911 20 6 0 2.662620 9.388740 4.414154 21 6 0 3.073013 7.565537 6.286920 22 6 0 2.292337 6.897666 7.347938 23 6 0 1.004892 5.495064 8.850994 24 6 0 1.314073 6.736809 9.332088 25 6 0 0.935343 7.288604 10.647411 26 6 0 0.388502 6.476648 11.648835 27 6 0 0.027795 7.010295 12.875118 28 6 0 0.216636 8.375534 13.119398 29 6 0 0.768447 9.196109 12.129714 30 6 0 1.123393 8.651729 10.905910 31 6 0 -0.153165 8.932693 14.389429 32 1 0 4.288097 5.641898 0.391613 33 1 0 5.998653 8.844440 2.436196 34 1 0 0.844305 6.492803 4.635506 35 1 0 -0.466233 10.472903 4.752241 36 1 0 3.705996 8.345527 6.696305 37 1 0 0.435428 4.708796 9.323380 38 1 0 0.250595 5.414764 11.480377 39 1 0 -0.393527 6.375072 13.645332 40 1 0 0.914923 10.252661 12.321516 41 1 0 1.550970 9.279856 10.134226 42 1 0 5.320231 8.159646 4.815853 43 1 0 5.593223 6.409643 4.962048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.161175 0.000000 3 F 5.980748 5.273754 0.000000 4 O 2.852054 4.949471 4.229536 0.000000 5 H 3.741135 5.150263 4.323018 0.976062 0.000000 6 N 7.621067 7.082788 3.965175 4.830397 4.126843 7 N 5.614798 6.061859 3.974924 2.764205 1.949079 8 N 5.657274 6.233756 2.946604 2.959585 2.520073 9 N 2.565665 5.585830 5.371202 4.208274 5.163784 10 N 9.354061 11.627839 12.301875 11.758657 12.727147 11 C 6.866146 6.586498 4.414282 4.034045 3.180587 12 C 6.921334 6.843462 2.958510 4.259194 3.772636 13 C 4.692743 6.161505 2.798712 2.419148 2.487011 14 C 3.362703 4.922276 2.998151 1.377623 1.906271 15 C 3.701476 3.698100 2.428043 2.482925 2.940635 16 C 3.578103 2.338989 3.595354 2.814853 3.178696 17 C 4.655864 1.341422 3.983417 4.146514 4.416761 18 C 5.556543 2.409180 3.564457 5.056289 5.366239 19 C 5.765802 3.571317 2.343917 4.855126 5.131573 20 C 5.110063 4.062788 1.350277 3.803122 4.069586 21 C 2.869602 4.853787 3.290006 2.402065 3.209259 22 C 1.743147 4.987320 4.706383 2.911426 3.869358 23 C 1.714793 5.956987 7.091621 4.520139 5.437913 24 C 2.542112 6.098860 6.688090 4.948640 5.914257 25 C 3.988756 7.102182 7.737572 6.404750 7.372831 26 C 4.705278 8.053643 9.080119 7.367774 8.325485 27 C 6.080228 9.115017 10.121710 8.702097 9.665604 28 C 6.765992 9.334583 10.001304 9.175352 10.144191 29 C 6.298571 8.537981 8.806327 8.431062 9.387880 30 C 4.982323 7.395900 7.594013 7.046846 8.002598 31 C 8.196942 10.585652 11.257728 10.603435 11.572118 32 H 7.382371 6.864893 5.374178 4.615150 3.676991 33 H 7.420125 7.316112 2.714816 4.946261 4.613004 34 H 3.016591 2.595233 4.465249 2.432679 2.793014 35 H 6.150671 2.690084 4.494131 6.015508 6.380126 36 H 3.737594 5.596103 3.102047 3.328399 4.058806 37 H 2.446999 6.547732 8.123663 5.291221 6.153968 38 H 4.432335 8.140276 9.423185 7.220772 8.149348 39 H 6.777470 9.919811 11.139401 9.492687 10.445331 40 H 7.122330 8.960502 8.940435 9.048800 9.986225 41 H 4.917577 6.911416 6.661873 6.601293 7.526988 42 H 5.275191 6.511561 2.290898 3.352620 3.522583 43 H 4.710348 6.987780 3.848318 2.601381 2.695557 6 7 8 9 10 6 N 0.000000 7 N 2.250598 0.000000 8 N 2.186535 1.355224 0.000000 9 N 8.188479 6.635042 6.149970 0.000000 10 N 15.685047 14.250154 13.674298 7.617587 0.000000 11 C 1.354716 1.321100 2.092650 7.828587 15.430240 12 C 1.322352 2.199764 1.340881 7.192053 14.594551 13 C 3.609885 2.434802 1.453277 4.900075 12.347758 14 C 4.483602 2.881537 2.441274 3.780935 11.382392 15 C 4.930306 3.747804 3.287741 3.600971 10.968949 16 C 5.573396 4.253673 4.223570 4.010346 11.098859 17 C 6.202661 5.237588 5.182940 4.758565 11.259554 18 C 6.485835 5.912256 5.556394 4.984288 11.059083 19 C 5.702668 5.381878 4.763907 4.963173 11.314261 20 C 4.761395 4.270580 3.533622 4.503279 11.434154 21 C 5.782874 4.346190 3.763998 2.408704 9.953112 22 C 7.090611 5.409370 5.049632 1.301384 8.876724 23 C 9.203363 7.273774 7.188544 2.307528 7.767223 24 C 9.308319 7.582647 7.258152 1.377458 6.865100 25 C 10.634598 8.994976 8.584720 2.459320 5.389447 26 C 11.812000 10.052440 9.742355 3.737465 4.831041 27 C 13.045146 11.354046 10.977711 4.876445 3.508742 28 C 13.219285 11.704170 11.188118 5.073813 2.595047 29 C 12.186813 10.818563 10.203671 4.227956 3.510456 30 C 10.861268 9.446243 8.865516 2.844706 4.832760 31 C 14.577419 13.109899 12.557669 6.475669 1.159722 32 H 2.151092 2.100572 3.133023 8.586331 16.192207 33 H 2.150319 3.227521 2.128629 7.330429 14.504268 34 H 5.860275 4.216991 4.465135 4.140908 11.235905 35 H 7.534381 6.995709 6.634321 5.366414 10.719318 36 H 6.028303 4.888383 4.036287 2.563633 9.715730 37 H 10.065143 8.052909 8.082649 3.349852 7.729565 38 H 11.854579 9.964350 9.785945 4.091566 5.632209 39 H 13.954515 12.190152 11.876247 5.838992 3.490058 40 H 12.503134 11.293886 10.582207 4.860722 3.493110 41 H 10.084897 8.822232 8.146028 2.476399 5.649669 42 H 3.929131 3.307168 2.065911 4.945442 12.131569 43 H 4.157201 2.796008 2.087067 5.108472 12.436405 11 12 13 14 15 11 C 0.000000 12 C 2.093830 0.000000 13 C 3.483692 2.537576 0.000000 14 C 4.065614 3.615190 1.517625 0.000000 15 C 4.672143 4.123706 2.685454 1.561342 0.000000 16 C 5.081580 5.059368 3.900971 2.592449 1.484104 17 C 5.843951 5.784800 5.005511 3.830369 2.456462 18 C 6.424286 5.931294 5.318236 4.368525 2.814656 19 C 5.862228 4.991519 4.509057 3.874931 2.420229 20 C 4.887818 3.902673 3.180810 2.681014 1.473865 21 C 5.490343 4.792446 2.596767 1.472463 1.579949 22 C 6.626583 6.176908 3.880647 2.622447 2.680564 23 C 8.526006 8.410961 6.085680 4.796667 4.886715 24 C 8.815000 8.380174 6.036484 4.837575 4.729782 25 C 10.214233 9.649109 7.314927 6.191597 5.964932 26 C 11.300334 10.866028 8.481043 7.334668 7.200085 27 C 12.591616 12.057285 9.687112 8.585257 8.371634 28 C 12.900511 12.165664 9.877032 8.852991 8.500319 29 C 11.969755 11.099414 8.902671 7.939898 7.491177 30 C 10.606194 9.797805 7.577532 6.571313 6.159168 31 C 14.296715 13.501298 11.236559 10.247856 9.857559 32 H 1.079882 3.137666 4.465725 4.883521 5.443762 33 H 3.151574 1.079239 2.875768 4.060120 4.425680 34 H 5.131678 5.459550 4.161785 2.760824 2.221376 35 H 7.494359 6.982816 6.340968 5.352762 3.795061 36 H 5.958813 4.886857 2.754226 2.181684 2.212107 37 H 9.300795 9.336084 7.029982 5.737788 5.861597 38 H 11.231215 10.978957 8.570596 7.388256 7.389050 39 H 13.443245 12.992904 10.593707 9.476834 9.317969 40 H 12.395103 11.379465 9.294298 8.420463 7.877083 41 H 9.929881 8.992099 6.879977 5.949423 5.435191 42 H 4.144916 2.662040 1.086423 2.173683 2.896986 43 H 3.908141 3.177731 1.092599 2.121266 3.553221 16 17 18 19 20 16 C 0.000000 17 C 1.345519 0.000000 18 C 2.413779 1.453920 0.000000 19 C 2.755144 2.368598 1.345244 0.000000 20 C 2.441177 2.734684 2.357919 1.331521 0.000000 21 C 2.639058 3.718220 4.025399 3.607702 2.645703 22 C 3.102064 4.115414 4.603964 4.546908 3.866478 23 C 4.744731 5.560783 6.263570 6.580741 6.131421 24 C 4.832700 5.525217 5.914425 6.112791 5.747817 25 C 6.079558 6.587960 6.780811 7.006511 6.800555 26 C 7.186855 7.694134 7.998687 8.322141 8.123577 27 C 8.382181 8.779428 8.947588 9.274699 9.175360 28 C 8.626095 8.909083 8.848105 9.096405 9.098939 29 C 7.737738 7.983053 7.772644 7.917355 7.947004 30 C 6.426429 6.774701 6.664242 6.784129 6.712325 31 C 9.986003 10.194329 10.048111 10.301116 10.375102 32 H 5.615279 6.308161 7.017102 6.604242 5.732524 33 H 5.531064 6.163710 6.062604 4.953243 3.916337 34 H 1.081827 2.111379 3.400654 3.836531 3.426619 35 H 3.304159 2.193846 1.087617 2.158959 3.328578 36 H 3.479859 4.371286 4.337526 3.667457 2.717562 37 H 5.569381 6.329563 7.120936 7.544300 7.138820 38 H 7.273859 7.869789 8.358315 8.734465 8.458242 39 H 9.261794 9.667900 9.908233 10.286438 10.180220 40 H 8.205875 8.352238 7.956043 8.025203 8.144150 41 H 5.842489 6.155120 5.890246 5.883826 5.828108 42 H 4.305681 5.251185 5.266114 4.254868 2.955491 43 H 4.685951 5.889735 6.295940 5.538554 4.214693 21 22 23 24 25 21 C 0.000000 22 C 1.476911 0.000000 23 C 3.890817 2.425692 0.000000 24 C 3.612991 2.218046 1.367105 0.000000 25 C 4.864175 3.588981 2.539436 1.475801 0.000000 26 C 6.094457 4.722240 3.028425 2.508322 1.400414 27 C 7.279148 5.974157 4.409560 3.779202 2.421525 28 C 7.449680 6.308912 5.209388 4.270070 2.794401 29 C 6.489070 5.520006 4.950116 3.764648 2.421498 30 C 5.129902 4.135496 3.768456 2.486000 1.400105 31 C 8.827683 7.726862 6.620623 5.705382 4.229725 32 H 6.319135 7.345099 9.075358 9.485554 10.914852 33 H 5.002304 6.453830 8.792361 8.598880 9.771478 34 H 2.974066 3.101290 4.334929 4.726320 6.065030 35 H 4.830557 5.208615 6.613839 6.172754 6.845232 36 H 1.084735 2.125879 4.479262 3.905973 4.940125 37 H 4.933346 3.484484 1.079655 2.210188 2.942513 38 H 6.289981 4.841979 2.736616 2.737505 2.161941 39 H 8.220725 6.866159 5.071062 4.653044 3.404111 40 H 6.949412 6.155464 5.889597 4.632194 3.404215 41 H 4.478533 3.740034 4.033551 2.677057 2.146494 42 H 2.750817 4.143934 6.481089 6.202431 7.347994 43 H 3.072920 4.102010 6.083842 6.124983 7.402146 26 27 28 29 30 26 C 0.000000 27 C 1.385157 0.000000 28 C 2.407874 1.399718 0.000000 29 C 2.787663 2.425278 1.399039 0.000000 30 C 2.413085 2.787907 2.407908 1.385652 0.000000 31 C 3.719733 2.453874 1.435325 2.454601 3.720678 32 H 11.942726 13.261244 13.639870 12.759443 11.385292 33 H 11.043231 12.164964 12.156578 11.020119 9.774526 34 H 7.028143 8.296125 8.712925 7.967231 6.637531 35 H 8.016460 8.843916 8.653010 7.588264 6.611447 36 H 6.247081 7.313668 7.309764 6.234951 4.948168 37 H 2.921515 4.251813 5.282290 5.303055 4.304001 38 H 1.083971 2.130882 3.384331 3.871482 3.401431 39 H 2.146599 1.083628 2.156561 3.406689 3.871518 40 H 3.871420 3.406818 2.155882 1.083765 2.147180 41 H 3.391658 3.870847 3.392565 2.145071 1.082987 42 H 8.593257 9.709925 9.748956 8.676725 7.412448 43 H 8.473885 9.692856 9.965680 9.078453 7.767614 31 32 33 34 35 31 C 0.000000 32 H 15.049684 0.000000 33 H 13.443676 4.166845 0.000000 34 H 10.103812 5.531218 6.077374 0.000000 35 H 9.764510 8.059612 7.057670 4.191937 0.000000 36 H 8.626821 6.884591 4.863509 3.983561 5.070761 37 H 6.622130 9.771908 9.771711 5.032496 7.411696 38 H 4.582731 11.803123 11.251670 6.954633 8.447865 39 H 2.674487 14.075376 13.137826 9.095221 9.792067 40 H 2.675704 13.227246 11.204774 8.556651 7.697404 41 H 4.596885 10.753841 8.901188 6.205075 5.870113 42 H 11.054819 5.194059 2.567483 4.779624 6.232043 43 H 11.325293 4.814733 3.531649 4.760857 7.298706 36 37 38 39 40 36 H 0.000000 37 H 5.551932 0.000000 38 H 6.589121 2.277102 0.000000 39 H 8.305285 4.705626 2.454407 0.000000 40 H 6.562793 6.320853 4.955208 4.301189 0.000000 41 H 4.163701 4.774567 4.294418 4.954463 2.476922 42 H 2.485238 7.489156 8.812007 10.667307 8.951113 43 H 3.211997 6.965410 8.486582 10.547122 9.529798 41 42 43 41 H 0.000000 42 H 6.614173 0.000000 43 H 7.164451 1.777192 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): 0.3244301 0.0640723 0.0618357 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 2862.6355494024 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 = 2862.6014217223 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-67601.chk" B after Tr= 0.022799 -0.020600 0.013677 Rot= 0.999999 0.000457 -0.000142 -0.000915 Ang= 0.12 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= 36498432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2489. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2428 2270. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 464. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3336 1233. Error on total polarization charges = 0.00562 SCF Done: E(RwB97XD) = -1754.30464292 A.U. after 12 cycles NFock= 12 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 0.000098765 -0.000448588 -0.000431422 2 9 0.000282682 0.000062942 0.000246508 3 9 0.000145354 0.000150362 0.000248232 4 8 0.000843392 -0.000211760 0.000440139 5 1 -0.000213463 0.000103103 -0.001244727 6 7 0.000463012 0.000709859 -0.000087396 7 7 -0.000834915 -0.000906558 0.001936411 8 7 0.000019782 -0.001316937 -0.000158710 9 7 -0.000234992 -0.000333595 0.000200767 10 7 0.000087931 -0.000122903 -0.000300777 11 6 0.000917566 0.001793147 0.001666841 12 6 -0.000247537 -0.001171048 -0.001779229 13 6 -0.000996189 0.000283273 -0.001123914 14 6 -0.000122846 -0.000206825 -0.000067048 15 6 0.000204458 0.000881614 -0.000267909 16 6 -0.000055953 -0.000351228 -0.000038492 17 6 -0.000236194 0.000251938 -0.000113301 18 6 0.000287220 -0.000710066 -0.000494715 19 6 0.000111747 0.000580565 0.000162576 20 6 -0.000490658 -0.000106844 0.000311059 21 6 -0.000310667 -0.000435407 0.000394312 22 6 -0.000418991 -0.000238975 0.000648004 23 6 0.000505684 0.000547940 -0.000459403 24 6 0.000205437 0.000539319 0.000008530 25 6 0.000046728 0.000153070 -0.000035611 26 6 0.000186735 0.000618994 -0.000221433 27 6 0.000225357 0.000613317 -0.000274208 28 6 -0.000060723 0.000006185 0.000155057 29 6 -0.000227555 -0.000734973 0.000151662 30 6 -0.000065251 -0.000589607 -0.000145660 31 6 -0.000196097 0.000237446 0.000653561 32 1 0.000013461 -0.000009362 -0.000147075 33 1 0.000020076 0.000241476 -0.000282656 34 1 -0.000167639 -0.000087691 -0.000058296 35 1 -0.000121543 0.000135219 0.000132547 36 1 0.000079551 0.000259208 0.000171981 37 1 -0.000160944 -0.000156724 0.000075780 38 1 0.000021675 -0.000342167 -0.000120709 39 1 -0.000114725 0.000000670 0.000315719 40 1 -0.000033258 0.000200647 0.000193211 41 1 0.000147767 0.000014284 -0.000324512 42 1 0.000088288 0.000462947 0.000105780 43 1 0.000307474 -0.000366264 -0.000041474 ------------------------------------------------------------------- Cartesian Forces: Max 0.001936411 RMS 0.000512396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002172293 RMS 0.000426563 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= 3.74D-05 DEPred=-7.56D-05 R=-4.95D-01 Trust test=-4.95D-01 RLast= 8.97D-02 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00883 0.01016 0.01072 0.01089 0.01204 Eigenvalues --- 0.01432 0.01566 0.01612 0.01612 0.01639 Eigenvalues --- 0.01677 0.01746 0.01787 0.01867 0.02010 Eigenvalues --- 0.02027 0.02097 0.02102 0.02105 0.02153 Eigenvalues --- 0.02158 0.02187 0.02188 0.02209 0.02213 Eigenvalues --- 0.02217 0.02230 0.02277 0.02381 0.02447 Eigenvalues --- 0.02491 0.02514 0.02546 0.02556 0.02613 Eigenvalues --- 0.02729 0.02927 0.04538 0.04750 0.05365 Eigenvalues --- 0.06375 0.09143 0.09231 0.11494 0.12713 Eigenvalues --- 0.13653 0.15747 0.15856 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16042 Eigenvalues --- 0.16075 0.17483 0.18798 0.20540 0.20646 Eigenvalues --- 0.22018 0.22477 0.22923 0.23148 0.23185 Eigenvalues --- 0.23515 0.23806 0.24133 0.24222 0.24551 Eigenvalues --- 0.24732 0.24931 0.24994 0.24999 0.25000 Eigenvalues --- 0.25000 0.29236 0.30284 0.30522 0.31232 Eigenvalues --- 0.31630 0.33336 0.33694 0.34332 0.34838 Eigenvalues --- 0.34902 0.35019 0.35140 0.35188 0.35306 Eigenvalues --- 0.35388 0.35424 0.35512 0.35579 0.35742 Eigenvalues --- 0.35853 0.35933 0.35986 0.36814 0.40244 Eigenvalues --- 0.41867 0.41945 0.42530 0.45485 0.45869 Eigenvalues --- 0.46164 0.46774 0.47949 0.48388 0.48685 Eigenvalues --- 0.49629 0.49760 0.51738 0.53119 0.54203 Eigenvalues --- 0.54835 0.55781 0.56854 0.58121 0.60912 Eigenvalues --- 0.63667 0.64241 1.28184 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.65232969D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37217 0.32795 0.29988 Iteration 1 RMS(Cart)= 0.01841188 RMS(Int)= 0.00009404 Iteration 2 RMS(Cart)= 0.00019818 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29407 -0.00004 0.00011 -0.00016 -0.00005 3.29402 R2 3.24049 0.00018 0.00087 -0.00069 0.00018 3.24067 R3 2.53492 -0.00034 -0.00194 0.00190 -0.00003 2.53489 R4 2.55165 0.00007 0.00146 -0.00148 -0.00002 2.55164 R5 1.84449 0.00111 0.00377 -0.00286 0.00091 1.84540 R6 2.60333 0.00002 0.00075 -0.00088 -0.00012 2.60321 R7 2.56004 -0.00023 -0.00114 0.00079 -0.00035 2.55970 R8 2.49888 -0.00165 -0.00251 0.00152 -0.00099 2.49789 R9 2.56100 -0.00131 0.00017 -0.00132 -0.00115 2.55985 R10 2.49652 0.00022 0.00020 0.00003 0.00023 2.49674 R11 2.53390 0.00084 0.00176 -0.00120 0.00056 2.53446 R12 2.74629 -0.00109 -0.00147 0.00098 -0.00050 2.74580 R13 2.45926 -0.00020 -0.00083 0.00078 -0.00005 2.45921 R14 2.60302 -0.00089 -0.00107 0.00025 -0.00081 2.60220 R15 2.19156 -0.00034 -0.00034 0.00026 -0.00008 2.19147 R16 2.04068 0.00011 0.00062 -0.00058 0.00004 2.04072 R17 2.03947 0.00014 0.00071 -0.00056 0.00015 2.03961 R18 2.86789 -0.00031 0.00013 -0.00013 0.00000 2.86790 R19 2.05304 0.00047 0.00098 -0.00048 0.00049 2.05353 R20 2.06471 0.00042 0.00141 -0.00093 0.00047 2.06519 R21 2.95051 0.00054 -0.00214 0.00306 0.00092 2.95143 R22 2.78255 0.00064 0.00157 -0.00129 0.00029 2.78284 R23 2.80455 0.00020 0.00177 -0.00170 0.00008 2.80463 R24 2.78520 0.00003 0.00199 -0.00247 -0.00048 2.78472 R25 2.98567 -0.00006 -0.00111 0.00163 0.00051 2.98619 R26 2.54266 -0.00002 0.00018 -0.00019 -0.00001 2.54266 R27 2.04436 0.00012 0.00053 -0.00047 0.00006 2.04442 R28 2.74751 -0.00021 0.00105 -0.00137 -0.00032 2.74719 R29 2.54214 0.00004 -0.00198 0.00229 0.00030 2.54244 R30 2.05530 0.00021 0.00069 -0.00048 0.00021 2.05551 R31 2.51621 0.00000 -0.00222 0.00252 0.00030 2.51651 R32 2.79096 0.00007 0.00017 -0.00013 0.00004 2.79100 R33 2.04985 0.00030 0.00097 -0.00067 0.00031 2.05016 R34 2.58345 0.00017 0.00007 0.00010 0.00017 2.58362 R35 2.04025 0.00023 0.00085 -0.00065 0.00020 2.04045 R36 2.78886 0.00006 -0.00024 0.00036 0.00012 2.78898 R37 2.64640 -0.00025 -0.00063 0.00044 -0.00019 2.64621 R38 2.64582 -0.00053 -0.00056 0.00005 -0.00051 2.64530 R39 2.61757 0.00044 0.00038 0.00004 0.00042 2.61799 R40 2.04841 0.00035 0.00115 -0.00081 0.00034 2.04875 R41 2.64508 -0.00041 -0.00053 0.00015 -0.00038 2.64470 R42 2.04776 0.00027 0.00091 -0.00065 0.00026 2.04802 R43 2.64380 -0.00025 -0.00033 0.00010 -0.00023 2.64357 R44 2.71237 0.00038 0.00057 -0.00017 0.00040 2.71277 R45 2.61850 0.00051 0.00042 0.00006 0.00048 2.61899 R46 2.04802 0.00023 0.00087 -0.00067 0.00020 2.04822 R47 2.04655 0.00030 0.00077 -0.00045 0.00032 2.04687 A1 1.55489 -0.00068 -0.00163 0.00052 -0.00111 1.55378 A2 1.86636 -0.00036 -0.00022 -0.00024 -0.00046 1.86590 A3 1.79606 -0.00104 -0.00129 -0.00131 -0.00260 1.79346 A4 1.79533 -0.00156 -0.00177 -0.00072 -0.00249 1.79283 A5 1.90856 0.00069 -0.00056 0.00133 0.00077 1.90933 A6 2.09736 -0.00217 -0.00225 0.00043 -0.00182 2.09554 A7 2.27705 0.00148 0.00282 -0.00177 0.00105 2.27810 A8 1.95047 0.00007 0.00039 -0.00051 -0.00012 1.95035 A9 1.99848 0.00161 0.00241 0.00080 0.00321 2.00170 A10 2.15996 -0.00091 -0.00188 0.00003 -0.00185 2.15811 A11 2.12474 -0.00070 -0.00053 -0.00083 -0.00136 2.12338 A12 1.92631 0.00029 0.00121 -0.00011 0.00111 1.92742 A13 2.21340 -0.00048 -0.00194 0.00065 -0.00128 2.21212 A14 2.14347 0.00018 0.00071 -0.00054 0.00017 2.14364 A15 1.92855 -0.00109 -0.00005 0.00022 0.00017 1.92872 A16 1.88491 0.00100 0.00161 0.00034 0.00195 1.88686 A17 1.90779 -0.00049 -0.00328 0.00049 -0.00279 1.90501 A18 1.95677 0.00038 0.00153 -0.00078 0.00075 1.95752 A19 1.87799 0.00027 -0.00059 0.00005 -0.00054 1.87745 A20 1.90749 -0.00010 0.00062 -0.00029 0.00033 1.90782 A21 1.97676 -0.00113 -0.00320 0.00225 -0.00095 1.97580 A22 2.01001 0.00070 0.00266 -0.00093 0.00172 2.01173 A23 2.00424 0.00053 -0.00060 0.00016 -0.00044 2.00380 A24 2.11922 0.00019 0.00131 -0.00294 -0.00162 2.11760 A25 2.10404 0.00059 0.00188 0.00007 0.00196 2.10600 A26 2.03634 -0.00029 -0.00009 -0.00038 -0.00047 2.03588 A27 2.16529 0.00019 -0.00012 0.00046 0.00034 2.16563 A28 1.94142 0.00015 -0.00003 0.00062 0.00058 1.94200 A29 2.07505 -0.00000 0.00100 0.00016 0.00116 2.07622 A30 2.09504 -0.00025 -0.00141 -0.00047 -0.00187 2.09317 A31 2.10144 -0.00027 0.00025 -0.00065 -0.00039 2.10105 A32 2.07866 0.00030 0.00066 -0.00004 0.00061 2.07927 A33 2.10296 -0.00003 -0.00092 0.00071 -0.00021 2.10275 A34 2.11244 -0.00011 0.00058 -0.00116 -0.00058 2.11187 A35 2.07688 -0.00000 0.00009 -0.00031 -0.00021 2.07667 A36 2.07846 0.00010 -0.00101 0.00156 0.00054 2.07900 A37 2.01660 0.00038 -0.00099 0.00209 0.00111 2.01771 A38 2.07077 -0.00017 -0.00018 -0.00050 -0.00067 2.07010 A39 2.17754 -0.00024 -0.00008 -0.00090 -0.00096 2.17658 A40 2.15544 -0.00041 0.00367 -0.00478 -0.00113 2.15431 A41 2.06840 -0.00002 0.00028 -0.00098 -0.00070 2.06770 A42 2.12676 -0.00013 0.00185 -0.00187 -0.00001 2.12675 A43 2.07969 0.00017 -0.00247 0.00347 0.00100 2.08069 A44 2.19098 -0.00011 0.00037 0.00016 0.00053 2.19151 A45 2.02967 0.00020 0.00132 -0.00091 0.00042 2.03009 A46 2.13813 0.00021 0.00213 -0.00147 0.00066 2.13879 A47 1.93487 -0.00018 -0.00027 -0.00090 -0.00117 1.93370 A48 1.94173 -0.00012 -0.00181 0.00129 -0.00052 1.94121 A49 1.99091 0.00047 0.00107 -0.00022 0.00085 1.99176 A50 2.19631 0.00014 0.00037 -0.00023 0.00014 2.19646 A51 2.09589 -0.00061 -0.00144 0.00042 -0.00101 2.09487 A52 1.93106 0.00047 0.00132 -0.00037 0.00095 1.93201 A53 2.10386 -0.00024 0.00025 -0.00088 -0.00063 2.10323 A54 2.24823 -0.00023 -0.00159 0.00127 -0.00032 2.24791 A55 1.99738 -0.00033 -0.00114 0.00052 -0.00062 1.99676 A56 2.07744 -0.00018 -0.00056 0.00028 -0.00028 2.07716 A57 2.20833 0.00051 0.00170 -0.00081 0.00089 2.20922 A58 2.11854 0.00041 0.00143 -0.00073 0.00069 2.11923 A59 2.08760 -0.00015 -0.00048 0.00023 -0.00025 2.08735 A60 2.07705 -0.00026 -0.00095 0.00050 -0.00044 2.07661 A61 2.10759 0.00015 0.00059 -0.00035 0.00024 2.10784 A62 2.10195 -0.00016 -0.00093 0.00061 -0.00031 2.10164 A63 2.07358 0.00001 0.00033 -0.00026 0.00007 2.07364 A64 2.08879 0.00022 0.00102 -0.00069 0.00033 2.08912 A65 2.09978 0.00010 0.00075 -0.00043 0.00032 2.10011 A66 2.09459 -0.00032 -0.00177 0.00112 -0.00065 2.09394 A67 2.09652 -0.00048 -0.00221 0.00149 -0.00072 2.09580 A68 2.09241 0.00020 0.00091 -0.00060 0.00031 2.09271 A69 2.09426 0.00028 0.00130 -0.00089 0.00041 2.09467 A70 2.08907 0.00033 0.00170 -0.00120 0.00050 2.08957 A71 2.09430 -0.00034 -0.00201 0.00137 -0.00064 2.09366 A72 2.09982 0.00000 0.00031 -0.00017 0.00014 2.09995 A73 2.10732 0.00004 -0.00017 0.00025 0.00009 2.10740 A74 2.07847 -0.00022 -0.00120 0.00069 -0.00051 2.07796 A75 2.09740 0.00018 0.00137 -0.00094 0.00043 2.09782 A76 3.14087 0.00002 0.00004 0.00022 0.00026 3.14113 A77 3.14175 -0.00000 -0.00003 0.00003 -0.00000 3.14175 D1 0.00910 0.00002 -0.00060 0.00333 0.00273 0.01182 D2 3.13710 0.00000 0.00039 0.00071 0.00109 3.13820 D3 -0.01038 -0.00001 0.00071 -0.00314 -0.00243 -0.01281 D4 3.12276 -0.00004 -0.00093 -0.00078 -0.00171 3.12104 D5 -0.83694 -0.00018 -0.00265 -0.00189 -0.00454 -0.84148 D6 1.71103 -0.00047 -0.00107 -0.00532 -0.00640 1.70463 D7 2.93367 -0.00038 -0.00074 -0.00532 -0.00606 2.92761 D8 -0.00814 -0.00002 -0.00035 0.00048 0.00013 -0.00801 D9 3.13402 -0.00000 0.00006 -0.00043 -0.00037 3.13365 D10 0.00692 0.00002 0.00047 0.00026 0.00073 0.00765 D11 -3.13176 0.00006 0.00387 -0.00327 0.00060 -3.13116 D12 -0.00118 0.00002 0.00023 0.00110 0.00133 0.00014 D13 3.12026 0.00006 0.00088 0.00045 0.00134 3.12160 D14 0.00589 -0.00000 0.00008 -0.00098 -0.00090 0.00499 D15 -3.13626 -0.00002 -0.00032 -0.00009 -0.00041 -3.13668 D16 -0.00384 -0.00003 -0.00047 -0.00089 -0.00136 -0.00520 D17 3.13498 -0.00007 -0.00372 0.00248 -0.00124 3.13374 D18 -3.12254 -0.00002 -0.00112 -0.00020 -0.00132 -3.12386 D19 0.01628 -0.00006 -0.00437 0.00317 -0.00120 0.01508 D20 -0.85070 0.00044 -0.00254 0.00562 0.00309 -0.84761 D21 -2.99673 0.00000 -0.00546 0.00623 0.00077 -2.99596 D22 1.21285 -0.00019 -0.00528 0.00611 0.00083 1.21367 D23 2.26591 0.00046 -0.00180 0.00488 0.00308 2.26899 D24 0.11988 0.00002 -0.00472 0.00548 0.00076 0.12065 D25 -1.95373 -0.00016 -0.00454 0.00536 0.00082 -1.95291 D26 -0.00510 -0.00003 0.00030 -0.00251 -0.00221 -0.00731 D27 -3.13396 -0.00002 -0.00063 -0.00006 -0.00069 -3.13465 D28 -0.00325 0.00002 0.00026 -0.00000 0.00026 -0.00299 D29 -3.13589 0.00004 0.00038 0.00107 0.00145 -3.13444 D30 1.18286 -0.00119 -0.01606 -0.00823 -0.02428 1.15858 D31 -1.32361 -0.00103 -0.01810 -0.00548 -0.02358 -1.34719 D32 -2.62751 -0.00105 -0.01923 -0.00447 -0.02370 -2.65122 D33 -2.99671 -0.00042 -0.01301 -0.00817 -0.02118 -3.01789 D34 0.78001 -0.00026 -0.01505 -0.00542 -0.02047 0.75953 D35 -0.52390 -0.00028 -0.01618 -0.00442 -0.02060 -0.54450 D36 -0.89881 -0.00014 -0.01171 -0.00898 -0.02068 -0.91949 D37 2.87791 0.00002 -0.01375 -0.00622 -0.01997 2.85793 D38 1.57400 0.00000 -0.01488 -0.00522 -0.02010 1.55391 D39 -0.03476 0.00005 -0.00352 0.00063 -0.00288 -0.03765 D40 -2.58274 -0.00009 -0.00304 -0.00089 -0.00393 -2.58667 D41 2.46055 -0.00073 -0.00340 -0.00113 -0.00453 2.45603 D42 -0.08742 -0.00087 -0.00292 -0.00265 -0.00557 -0.09299 D43 0.07879 -0.00016 -0.00118 -0.00021 -0.00139 0.07740 D44 2.66497 -0.00025 -0.00196 0.00131 -0.00065 2.66432 D45 -2.38423 0.00029 0.00295 -0.00476 -0.00182 -2.38605 D46 0.20195 0.00020 0.00217 -0.00325 -0.00108 0.20087 D47 -2.92823 0.00001 -0.00027 0.00161 0.00134 -2.92689 D48 0.23021 0.00000 0.00058 0.00017 0.00075 0.23096 D49 -0.30694 0.00017 -0.00072 0.00294 0.00222 -0.30472 D50 2.85150 0.00016 0.00013 0.00150 0.00163 2.85313 D51 2.23902 -0.00007 -0.00192 0.00326 0.00134 2.24037 D52 -0.88572 -0.00008 -0.00107 0.00182 0.00076 -0.88497 D53 0.11468 -0.00024 0.00187 -0.00518 -0.00330 0.11138 D54 3.12052 -0.00008 -0.00067 -0.00030 -0.00097 3.11955 D55 -2.46094 -0.00025 0.00235 -0.00634 -0.00399 -2.46493 D56 0.54490 -0.00009 -0.00019 -0.00145 -0.00165 0.54325 D57 1.28400 -0.00010 0.00262 -0.00691 -0.00429 1.27971 D58 -1.99335 0.00006 0.00008 -0.00203 -0.00195 -1.99530 D59 -0.20478 -0.00016 0.00038 -0.00222 -0.00184 -0.20662 D60 -2.55489 0.00004 0.00126 -0.00152 -0.00026 -2.55515 D61 2.28823 -0.00028 -0.00035 -0.00148 -0.00183 2.28639 D62 -0.06188 -0.00008 0.00052 -0.00077 -0.00025 -0.06213 D63 3.13390 0.00009 0.00206 -0.00066 0.00140 3.13530 D64 -0.19727 0.00001 0.00003 -0.00014 -0.00011 -0.19738 D65 -0.02478 0.00010 0.00122 0.00078 0.00200 -0.02278 D66 2.92724 0.00002 -0.00081 0.00131 0.00049 2.92773 D67 -2.81698 -0.00017 -0.00108 -0.00272 -0.00380 -2.82078 D68 0.51904 -0.00000 0.00528 -0.00626 -0.00098 0.51806 D69 0.51029 -0.00009 0.00085 -0.00313 -0.00228 0.50801 D70 -2.43688 0.00008 0.00721 -0.00667 0.00054 -2.43634 D71 -0.27561 0.00016 -0.00157 0.00441 0.00284 -0.27277 D72 2.65810 -0.00000 -0.00840 0.00828 -0.00012 2.65798 D73 2.73791 0.00013 -0.00170 0.00328 0.00159 2.73949 D74 -0.26321 -0.00004 0.00108 -0.00186 -0.00078 -0.26399 D75 -0.09963 -0.00002 -0.00214 0.00547 0.00333 -0.09630 D76 3.02762 -0.00003 -0.00108 0.00271 0.00162 3.02925 D77 1.22652 0.00020 -0.00193 0.00616 0.00423 1.23075 D78 -1.92941 0.00019 -0.00087 0.00340 0.00252 -1.92689 D79 -2.70924 -0.00002 -0.00220 0.00459 0.00239 -2.70685 D80 0.41802 -0.00003 -0.00115 0.00183 0.00068 0.41870 D81 0.01004 -0.00000 -0.00070 0.00250 0.00179 0.01183 D82 -3.14129 -0.00003 -0.00085 0.00133 0.00049 -3.14080 D83 -3.12220 0.00003 0.00109 -0.00010 0.00100 -3.12121 D84 0.00965 0.00001 0.00095 -0.00126 -0.00031 0.00934 D85 -2.95863 0.00000 -0.00070 0.00068 -0.00002 -2.95865 D86 0.18353 -0.00000 -0.00054 0.00038 -0.00016 0.18338 D87 0.19310 0.00003 -0.00055 0.00189 0.00134 0.19444 D88 -2.94792 0.00003 -0.00039 0.00159 0.00120 -2.94672 D89 -3.13261 0.00001 0.00048 -0.00048 0.00001 -3.13260 D90 0.02118 0.00002 0.00108 -0.00082 0.00026 0.02144 D91 0.00842 0.00001 0.00032 -0.00018 0.00014 0.00856 D92 -3.12098 0.00002 0.00092 -0.00052 0.00040 -3.12058 D93 3.13461 -0.00001 -0.00061 0.00050 -0.00011 3.13451 D94 -0.00607 -0.00001 -0.00091 0.00082 -0.00009 -0.00616 D95 -0.00642 -0.00001 -0.00045 0.00021 -0.00024 -0.00666 D96 3.13608 -0.00001 -0.00075 0.00052 -0.00023 3.13586 D97 -0.00465 0.00000 0.00006 -0.00005 0.00001 -0.00464 D98 -3.14019 0.00001 0.00013 -0.00002 0.00011 -3.14008 D99 3.12495 -0.00001 -0.00054 0.00030 -0.00024 3.12470 D100 -0.01059 -0.00001 -0.00047 0.00033 -0.00015 -0.01074 D101 -0.00121 -0.00001 -0.00033 0.00025 -0.00008 -0.00128 D102 -3.13950 0.00000 -0.00018 0.00028 0.00010 -3.13940 D103 3.13435 -0.00001 -0.00039 0.00022 -0.00017 3.13418 D104 -0.00394 -0.00000 -0.00024 0.00024 0.00000 -0.00394 D105 0.00317 0.00000 0.00020 -0.00022 -0.00002 0.00315 D106 -3.14023 0.00001 0.00032 -0.00019 0.00013 -3.14010 D107 3.14145 -0.00001 0.00006 -0.00025 -0.00019 3.14126 D108 -0.00195 -0.00000 0.00018 -0.00022 -0.00004 -0.00199 D109 0.00070 0.00001 0.00019 -0.00001 0.00018 0.00088 D110 3.14137 0.00001 0.00049 -0.00033 0.00016 3.14153 D111 -3.13908 0.00000 0.00007 -0.00004 0.00003 -3.13905 D112 0.00159 0.00000 0.00038 -0.00036 0.00002 0.00161 Item Value Threshold Converged? Maximum Force 0.002172 0.000002 NO RMS Force 0.000427 0.000001 NO Maximum Displacement 0.122113 0.000006 NO RMS Displacement 0.018385 0.000004 NO Predicted change in Energy=-8.164749D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.657872 5.280532 7.272734 2 9 0 -1.123385 8.026454 3.889230 3 9 0 3.875973 9.711015 3.924484 4 8 0 3.114542 5.652321 4.848292 5 1 0 3.314092 5.421585 3.920617 6 7 0 5.299084 7.410394 0.939517 7 7 0 4.430272 6.004412 2.470461 8 7 0 4.988942 7.078011 3.078941 9 7 0 2.044421 7.520301 8.464356 10 7 0 -0.458249 9.371428 15.416888 11 6 0 4.639673 6.254032 1.190046 12 6 0 5.495811 7.902483 2.150455 13 6 0 4.945841 7.198616 4.526300 14 6 0 3.539460 6.948756 5.038989 15 6 0 2.427002 8.038788 4.922472 16 6 0 1.064393 7.564667 4.574346 17 6 0 0.110201 8.441920 4.213295 18 6 0 0.347253 9.863424 4.404392 19 6 0 1.634000 10.251649 4.343765 20 6 0 2.659971 9.406711 4.426442 21 6 0 3.073078 7.574498 6.287800 22 6 0 2.294278 6.901623 7.347062 23 6 0 1.010303 5.493975 8.846248 24 6 0 1.316931 6.735155 9.330673 25 6 0 0.936136 7.284465 10.646511 26 6 0 0.390644 6.470816 11.647156 27 6 0 0.028104 7.002757 12.873892 28 6 0 0.213571 8.367968 13.119743 29 6 0 0.764087 9.190052 12.130765 30 6 0 1.121047 8.647466 10.906460 31 6 0 -0.158032 8.923311 14.390285 32 1 0 4.304045 5.577278 0.418330 33 1 0 5.986562 8.831331 2.398107 34 1 0 0.844724 6.506778 4.629466 35 1 0 -0.470759 10.484271 4.762944 36 1 0 3.704566 8.354466 6.699956 37 1 0 0.441512 4.705769 9.316452 38 1 0 0.255411 5.408554 11.477768 39 1 0 -0.392153 6.366154 13.643739 40 1 0 0.908132 10.246825 12.323791 41 1 0 1.547879 9.276951 10.135233 42 1 0 5.310082 8.186850 4.793887 43 1 0 5.597680 6.441183 4.968707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.169485 0.000000 3 F 5.979961 5.275658 0.000000 4 O 2.852724 4.951397 4.231571 0.000000 5 H 3.741610 5.145632 4.326076 0.976545 0.000000 6 N 7.609492 7.094254 4.028415 4.810568 4.096646 7 N 5.592141 6.078212 4.019992 2.740291 1.920547 8 N 5.649324 6.238322 2.980998 2.945602 2.501458 9 N 2.566311 5.587751 5.363231 4.208376 5.163549 10 N 9.356315 11.624898 12.287235 11.759754 12.727767 11 C 6.843825 6.606051 4.473379 4.008846 3.147404 12 C 6.916802 6.844886 3.006966 4.244054 3.748097 13 C 4.693899 6.158464 2.796238 2.418338 2.487427 14 C 3.363475 4.921940 2.997572 1.377557 1.906252 15 C 3.704493 3.697700 2.427312 2.484641 2.939454 16 C 3.584800 2.338590 3.596403 2.816954 3.175107 17 C 4.663671 1.341404 3.984351 4.148632 4.412822 18 C 5.563094 2.408865 3.564464 5.058491 5.363404 19 C 5.769873 3.572292 2.344040 4.858021 5.131401 20 C 5.111843 4.062941 1.350268 3.805264 4.070007 21 C 2.869701 4.854657 3.285515 2.401805 3.208843 22 C 1.743122 4.990217 4.701966 2.911604 3.869245 23 C 1.714890 5.961384 7.086554 4.520679 5.438245 24 C 2.543085 6.101795 6.680668 4.949311 5.914628 25 C 3.989865 7.103029 7.727641 6.405364 7.373103 26 C 4.707251 8.055912 9.071167 7.369811 8.327475 27 C 6.082365 9.115812 10.111017 8.704023 9.667416 28 C 6.767997 9.333084 9.988481 9.176452 10.144867 29 C 6.299497 8.534601 8.791944 8.430574 9.386713 30 C 4.982810 7.393555 7.580814 7.046014 8.001110 31 C 8.199200 10.583403 11.243961 10.604657 11.572885 32 H 7.353445 6.892213 5.437292 4.587496 3.642838 33 H 7.423457 7.309077 2.749228 4.935383 4.592003 34 H 3.025186 2.594382 4.466834 2.435171 2.788887 35 H 6.157029 2.688896 4.493886 6.017425 6.376942 36 H 3.737125 5.596149 3.094002 3.328419 4.059431 37 H 2.446767 6.552144 8.119195 5.292023 6.154603 38 H 4.434591 8.144961 9.416567 7.223849 8.152682 39 H 6.780183 9.921781 11.129641 9.495596 10.448328 40 H 7.123156 8.955385 8.924322 9.047695 9.984233 41 H 4.917048 6.907384 6.646942 6.598797 7.523616 42 H 5.284885 6.498741 2.266188 3.353683 3.520407 43 H 4.709325 6.989354 3.840114 2.608213 2.711613 6 7 8 9 10 6 N 0.000000 7 N 2.252866 0.000000 8 N 2.187190 1.354613 0.000000 9 N 8.199275 6.626989 6.153740 0.000000 10 N 15.703082 14.242346 13.680518 7.617593 0.000000 11 C 1.354533 1.321219 2.090181 7.826516 15.430813 12 C 1.321826 2.200102 1.341177 7.205796 14.615296 13 C 3.610352 2.432778 1.453014 4.902040 12.350312 14 C 4.484981 2.877963 2.441207 3.780866 11.382083 15 C 4.950521 3.763527 3.299278 3.600019 10.965098 16 C 5.582866 4.264959 4.227902 4.011808 11.097005 17 C 6.221428 5.257559 5.191254 4.760474 11.256447 18 C 6.522526 5.941642 5.573206 4.985370 11.052871 19 C 5.752780 5.419172 4.788256 4.960642 11.303377 20 C 4.807165 4.305283 3.558469 4.499133 11.424292 21 C 5.795357 4.345023 3.770121 2.408001 9.951858 22 C 7.095374 5.398954 5.050662 1.301359 8.876848 23 C 9.196884 7.253095 7.183353 2.306781 7.769466 24 C 9.312625 7.568976 7.258469 1.377027 6.866091 25 C 10.643162 8.983057 8.586965 2.458804 5.390382 26 C 11.816477 10.037324 9.743067 3.737194 4.831671 27 C 13.052919 11.340509 10.979828 4.876207 3.509127 28 C 13.233945 11.695050 11.193117 5.073774 2.595216 29 C 12.205630 10.812525 10.210075 4.227278 3.510784 30 C 10.877789 9.439428 8.870956 2.843764 4.833451 31 C 14.594252 13.101707 12.563557 6.475791 1.159678 32 H 2.149896 2.099909 3.130518 8.580197 16.187395 33 H 2.149226 3.227807 2.129062 7.352458 14.536710 34 H 5.854363 4.215428 4.461500 4.144018 11.237100 35 H 7.573532 7.024579 6.651827 5.367653 10.711913 36 H 6.051150 4.892651 4.048544 2.562229 9.713297 37 H 10.054056 8.028965 8.075469 3.349176 7.732610 38 H 11.853300 9.945657 9.784360 4.091538 5.632970 39 H 13.959866 12.174924 11.877621 5.839089 3.490000 40 H 12.527070 11.291220 10.590639 4.860074 3.492931 41 H 10.105284 8.818528 8.152761 2.474713 5.650606 42 H 3.931815 3.306873 2.067291 4.957940 12.145988 43 H 4.154864 2.791925 2.085024 5.099971 12.426790 11 12 13 14 15 11 C 0.000000 12 C 2.091112 0.000000 13 C 3.480886 2.538215 0.000000 14 C 4.062939 3.616702 1.517626 0.000000 15 C 4.691724 4.137662 2.684659 1.561829 0.000000 16 C 5.094495 5.062295 3.898966 2.592527 1.484144 17 C 5.868816 5.792331 5.002718 3.830290 2.456219 18 C 6.464101 5.952577 5.316303 4.369003 2.814793 19 C 5.912779 5.024218 4.508061 3.875979 2.420848 20 C 4.932835 3.935073 3.179757 2.681465 1.473612 21 C 5.494083 4.805708 2.598348 1.472615 1.580221 22 C 6.620355 6.185165 3.882743 2.622957 2.681305 23 C 8.506905 8.411559 6.087380 4.796690 4.886627 24 C 8.805788 8.389352 6.038691 4.837749 4.729054 25 C 10.207973 9.662067 7.317246 6.191470 5.962911 26 C 11.289482 10.876568 8.484463 7.335622 7.199074 27 C 12.583299 12.070519 9.690448 8.585933 8.369776 28 C 12.898712 12.183760 9.879728 8.852926 8.497228 29 C 11.972456 11.119965 8.903975 7.938475 7.486667 30 C 10.607448 9.816374 7.578566 6.569746 6.155008 31 C 14.296480 13.521149 11.239319 10.247783 9.854150 32 H 1.079902 3.134828 4.462741 4.880167 5.465310 33 H 3.148966 1.079317 2.877162 4.062838 4.435201 34 H 5.127878 5.452165 4.160342 2.761278 2.221826 35 H 7.535053 7.006474 6.339643 5.353309 3.795109 36 H 5.970373 4.910275 2.757088 2.182222 2.211622 37 H 9.276861 9.333618 7.031985 5.738028 5.861591 38 H 11.214892 10.985456 8.574810 7.390201 7.389577 39 H 13.432286 13.004768 10.597870 9.478329 9.316965 40 H 12.402704 11.403486 9.294920 8.418402 7.871589 41 H 9.935472 9.012880 6.879372 5.946309 5.429437 42 H 4.144020 2.665162 1.086684 2.174409 2.889742 43 H 3.902702 3.176211 1.092851 2.121047 3.550730 16 17 18 19 20 16 C 0.000000 17 C 1.345516 0.000000 18 C 2.414013 1.453749 0.000000 19 C 2.756354 2.369410 1.345404 0.000000 20 C 2.441489 2.734516 2.357486 1.331680 0.000000 21 C 2.640234 3.719493 4.026975 3.607956 2.644298 22 C 3.104867 4.118641 4.606786 4.547354 3.865129 23 C 4.747613 5.564604 6.265924 6.580030 6.129077 24 C 4.834720 5.527821 5.915623 6.110279 5.743906 25 C 6.079980 6.588486 6.779518 7.001128 6.794468 26 C 7.188539 7.695856 7.998082 8.317461 8.118377 27 C 8.382845 8.779742 8.945262 9.268078 9.168704 28 C 8.625138 8.907355 8.843733 9.087555 9.090509 29 C 7.735084 7.979574 7.766854 7.907029 7.937122 30 C 6.424277 6.772187 6.659895 6.775359 6.703386 31 C 9.984633 10.191899 10.042768 10.291182 10.365954 32 H 5.631832 6.340052 7.065121 6.662426 5.782084 33 H 5.528851 6.162642 6.073894 4.974704 3.938452 34 H 1.081860 2.111279 3.400766 3.837791 3.427237 35 H 3.303989 2.193359 1.087729 2.158665 3.328038 36 H 3.480304 4.371566 4.337986 3.665812 2.714270 37 H 5.572149 6.333309 7.123105 7.543635 7.136709 38 H 7.277397 7.873688 8.359842 8.732129 8.455080 39 H 9.263468 9.669252 9.906723 10.280655 10.174429 40 H 8.201968 8.347126 7.948488 8.012972 8.132826 41 H 5.838591 6.150898 5.884556 5.873547 5.817550 42 H 4.296648 5.238407 5.252835 4.240234 2.940436 43 H 4.687049 5.889484 6.292628 5.533621 4.209339 21 22 23 24 25 21 C 0.000000 22 C 1.476932 0.000000 23 C 3.889636 2.424380 0.000000 24 C 3.612150 2.217573 1.367193 0.000000 25 C 4.863024 3.588520 2.540138 1.475864 0.000000 26 C 6.093953 4.722312 3.030394 2.508780 1.400313 27 C 7.278417 5.974246 4.411695 3.779826 2.421798 28 C 7.448612 6.308990 5.211275 4.270894 2.795167 29 C 6.487040 5.519257 4.950723 3.764660 2.421543 30 C 5.127739 4.134459 3.768454 2.485641 1.399835 31 C 8.826643 7.727097 6.622817 5.706418 4.230705 32 H 6.320985 7.334875 9.049059 9.470660 10.902889 33 H 5.019733 6.469071 8.802249 8.617417 9.794680 34 H 2.975845 3.105227 4.339865 4.730379 6.067782 35 H 4.832260 5.211378 6.615887 6.173804 6.843572 36 H 1.084896 2.125656 4.477502 3.904311 4.938057 37 H 4.932290 3.483247 1.079762 2.210196 2.943363 38 H 6.290177 4.842413 2.738989 2.738012 2.161809 39 H 8.220569 6.866715 5.073805 4.653994 3.404559 40 H 6.947050 6.154641 5.890104 4.632245 3.404354 41 H 4.475189 3.738073 4.032540 2.676075 2.146074 42 H 2.758793 4.155188 6.493173 6.215715 7.361991 43 H 3.065620 4.096468 6.080835 6.118659 7.394496 26 27 28 29 30 26 C 0.000000 27 C 1.385379 0.000000 28 C 2.408122 1.399516 0.000000 29 C 2.787037 2.424493 1.398916 0.000000 30 C 2.412452 2.787540 2.408371 1.385908 0.000000 31 C 3.720286 2.454103 1.435538 2.454972 3.721447 32 H 11.924750 13.246006 13.632529 12.757922 11.382373 33 H 11.064865 12.189707 12.185877 11.051133 9.803015 34 H 7.032457 8.299603 8.714768 7.967179 6.637737 35 H 8.015124 8.840661 8.647724 7.581862 6.606852 36 H 6.245399 7.311701 7.307592 6.232039 4.945210 37 H 2.924066 4.254696 5.284760 5.304074 4.304285 38 H 1.084150 2.131270 3.384667 3.871031 3.400922 39 H 2.147107 1.083764 2.156092 3.405933 3.871286 40 H 3.870900 3.406030 2.155471 1.083872 2.147582 41 H 3.391090 3.870649 3.393218 2.145700 1.083156 42 H 8.608888 9.725628 9.763561 8.689204 7.424536 43 H 8.468518 9.686459 9.956934 9.067247 7.756600 31 32 33 34 35 31 C 0.000000 32 H 15.043989 0.000000 33 H 13.475044 4.164041 0.000000 34 H 10.105381 5.528521 6.068031 0.000000 35 H 9.758078 8.108822 7.072598 4.191510 0.000000 36 H 8.624640 6.894271 4.892934 3.984918 5.071629 37 H 6.625020 9.739367 9.779127 5.037266 7.413350 38 H 4.583362 11.778416 11.269504 6.960792 8.448615 39 H 2.674172 14.056602 13.161661 9.099821 9.789463 40 H 2.675592 13.231663 11.238917 8.555384 7.689221 41 H 4.597897 10.756498 8.931047 6.203366 5.864641 42 H 11.069485 5.193022 2.571525 4.773793 6.220709 43 H 11.316153 4.808925 3.531574 4.765499 7.294850 36 37 38 39 40 36 H 0.000000 37 H 5.550366 0.000000 38 H 6.588062 2.280313 0.000000 39 H 8.303771 4.709276 2.455151 0.000000 40 H 6.559618 6.321797 4.954863 4.300304 0.000000 41 H 4.159737 4.773903 4.293876 4.954399 2.477845 42 H 2.497774 7.501633 8.828527 10.684114 8.962149 43 H 3.200274 6.964239 8.483751 10.542291 9.516934 41 42 43 41 H 0.000000 42 H 6.623630 0.000000 43 H 7.150906 1.777815 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): 0.3234895 0.0641084 0.0617878 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 2861.6560005322 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 = 2861.6219241010 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.013309 0.012974 -0.008050 Rot= 1.000000 -0.000306 0.000123 0.000616 Ang= -0.08 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 4.88D-15 for 63. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 995 511. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 63. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2876 575. Error on total polarization charges = 0.00562 SCF Done: E(RwB97XD) = -1754.30472902 A.U. after 11 cycles NFock= 11 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 -0.000121296 -0.000034649 -0.000336517 2 9 0.000214383 0.000072167 0.000117577 3 9 0.000290067 0.000185157 -0.000163995 4 8 0.000104337 0.000385625 0.001006210 5 1 0.000190754 -0.000359402 -0.001025332 6 7 0.000000559 -0.000054886 0.000341120 7 7 -0.000029538 -0.000101706 0.000092296 8 7 -0.000175802 -0.000087787 0.000616648 9 7 -0.000212230 -0.000196281 -0.000066441 10 7 0.000061973 -0.000099734 -0.000219119 11 6 0.000208696 0.000617634 0.000120234 12 6 0.000000170 -0.000432485 -0.000696437 13 6 -0.000179488 -0.000097719 -0.000155453 14 6 -0.000225341 -0.000265648 -0.000109543 15 6 -0.000246524 0.000550438 -0.000239035 16 6 0.000142571 -0.000202640 0.000049672 17 6 -0.000309213 0.000272943 -0.000084363 18 6 0.000248406 -0.000706268 -0.000181048 19 6 0.000127392 0.000547680 0.000005759 20 6 -0.000506773 -0.000269069 0.000261453 21 6 0.000092273 -0.000251412 0.000134419 22 6 -0.000000338 -0.000184773 0.000403722 23 6 0.000436057 0.000207874 -0.000135692 24 6 -0.000029375 0.000300336 0.000004665 25 6 0.000016379 0.000014865 -0.000012782 26 6 0.000099018 0.000406157 -0.000081243 27 6 0.000160763 0.000316431 -0.000264157 28 6 -0.000042881 0.000042605 0.000137189 29 6 -0.000108933 -0.000505286 0.000009624 30 6 -0.000050578 -0.000248421 -0.000036086 31 6 -0.000123204 0.000167534 0.000408300 32 1 -0.000022214 -0.000062259 -0.000159843 33 1 0.000003007 0.000226428 -0.000073955 34 1 -0.000114195 -0.000093664 0.000031953 35 1 -0.000115290 0.000116778 0.000035793 36 1 0.000064071 0.000196282 0.000104424 37 1 -0.000104622 -0.000115830 0.000107323 38 1 0.000014968 -0.000235909 -0.000086851 39 1 -0.000076812 -0.000016776 0.000199715 40 1 -0.000017532 0.000147531 0.000118094 41 1 0.000088171 0.000014395 -0.000188103 42 1 0.000015204 0.000091137 0.000008426 43 1 0.000232959 -0.000257394 0.000001375 ------------------------------------------------------------------- Cartesian Forces: Max 0.001025332 RMS 0.000261688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001097978 RMS 0.000144526 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= -8.61D-05 DEPred=-8.16D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 6.87D-02 DXNew= 2.5227D-01 2.0618D-01 Trust test= 1.05D+00 RLast= 6.87D-02 DXMaxT set to 2.06D-01 ITU= 1 -1 0 0 Eigenvalues --- 0.00861 0.01038 0.01088 0.01099 0.01178 Eigenvalues --- 0.01448 0.01584 0.01612 0.01612 0.01634 Eigenvalues --- 0.01681 0.01786 0.01789 0.01865 0.02004 Eigenvalues --- 0.02093 0.02098 0.02104 0.02129 0.02153 Eigenvalues --- 0.02158 0.02187 0.02188 0.02213 0.02213 Eigenvalues --- 0.02217 0.02234 0.02334 0.02385 0.02459 Eigenvalues --- 0.02495 0.02538 0.02550 0.02588 0.02662 Eigenvalues --- 0.02729 0.02914 0.04546 0.04853 0.05448 Eigenvalues --- 0.06450 0.09164 0.09242 0.11515 0.12629 Eigenvalues --- 0.13541 0.15742 0.15932 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16073 Eigenvalues --- 0.16216 0.17472 0.18484 0.20385 0.20631 Eigenvalues --- 0.22014 0.22489 0.23013 0.23157 0.23333 Eigenvalues --- 0.23591 0.23787 0.24201 0.24373 0.24547 Eigenvalues --- 0.24717 0.24991 0.24998 0.24999 0.25000 Eigenvalues --- 0.25253 0.29414 0.30215 0.30519 0.30577 Eigenvalues --- 0.32211 0.33345 0.33782 0.34400 0.34897 Eigenvalues --- 0.35012 0.35045 0.35198 0.35300 0.35372 Eigenvalues --- 0.35384 0.35427 0.35533 0.35536 0.35745 Eigenvalues --- 0.35871 0.35946 0.36101 0.36318 0.40185 Eigenvalues --- 0.41929 0.42225 0.42541 0.45763 0.45879 Eigenvalues --- 0.46742 0.47420 0.47946 0.48228 0.48936 Eigenvalues --- 0.49618 0.50607 0.51850 0.53348 0.54268 Eigenvalues --- 0.55071 0.55912 0.56996 0.58133 0.60520 Eigenvalues --- 0.62432 0.64256 1.28317 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.84219206D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84846 0.13830 0.15688 -0.14364 Iteration 1 RMS(Cart)= 0.00517503 RMS(Int)= 0.00000649 Iteration 2 RMS(Cart)= 0.00001136 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29402 -0.00007 -0.00000 -0.00019 -0.00019 3.29383 R2 3.24067 0.00013 -0.00018 0.00044 0.00026 3.24094 R3 2.53489 -0.00025 0.00030 -0.00041 -0.00011 2.53478 R4 2.55164 0.00036 -0.00025 0.00058 0.00032 2.55196 R5 1.84540 0.00110 -0.00092 0.00224 0.00132 1.84673 R6 2.60321 -0.00011 -0.00007 -0.00021 -0.00028 2.60293 R7 2.55970 -0.00037 0.00034 -0.00081 -0.00047 2.55922 R8 2.49789 -0.00052 0.00064 -0.00119 -0.00055 2.49734 R9 2.55985 -0.00006 0.00027 -0.00053 -0.00026 2.55958 R10 2.49674 0.00015 -0.00011 0.00032 0.00020 2.49695 R11 2.53446 0.00036 -0.00043 0.00083 0.00041 2.53486 R12 2.74580 -0.00025 0.00014 -0.00062 -0.00048 2.74532 R13 2.45921 -0.00020 0.00014 -0.00029 -0.00015 2.45906 R14 2.60220 -0.00040 0.00039 -0.00105 -0.00066 2.60154 R15 2.19147 -0.00025 0.00007 -0.00020 -0.00012 2.19135 R16 2.04072 0.00016 -0.00010 0.00037 0.00028 2.04100 R17 2.03961 0.00018 -0.00016 0.00048 0.00032 2.03993 R18 2.86790 -0.00001 -0.00017 0.00008 -0.00010 2.86780 R19 2.05353 0.00009 -0.00026 0.00044 0.00017 2.05371 R20 2.06519 0.00032 -0.00035 0.00098 0.00062 2.06581 R21 2.95143 0.00032 0.00018 0.00135 0.00153 2.95296 R22 2.78284 0.00014 -0.00029 0.00025 -0.00004 2.78280 R23 2.80463 0.00003 -0.00028 0.00017 -0.00012 2.80451 R24 2.78472 0.00010 -0.00011 0.00006 -0.00005 2.78467 R25 2.98619 0.00017 0.00003 0.00081 0.00085 2.98703 R26 2.54266 0.00007 -0.00003 0.00010 0.00007 2.54273 R27 2.04442 0.00012 -0.00009 0.00029 0.00020 2.04462 R28 2.74719 -0.00025 -0.00010 -0.00060 -0.00070 2.74649 R29 2.54244 0.00006 0.00022 0.00013 0.00035 2.54279 R30 2.05551 0.00017 -0.00016 0.00048 0.00032 2.05583 R31 2.51651 0.00002 0.00025 0.00008 0.00033 2.51684 R32 2.79100 -0.00002 -0.00002 -0.00002 -0.00004 2.79095 R33 2.05016 0.00022 -0.00023 0.00064 0.00041 2.05057 R34 2.58362 0.00005 -0.00006 0.00016 0.00010 2.58372 R35 2.04045 0.00019 -0.00018 0.00051 0.00033 2.04079 R36 2.78898 -0.00002 0.00000 0.00001 0.00001 2.78899 R37 2.64621 -0.00018 0.00015 -0.00041 -0.00026 2.64595 R38 2.64530 -0.00026 0.00022 -0.00067 -0.00045 2.64485 R39 2.61799 0.00018 -0.00017 0.00049 0.00031 2.61830 R40 2.04875 0.00024 -0.00026 0.00071 0.00045 2.04920 R41 2.64470 -0.00019 0.00018 -0.00052 -0.00033 2.64437 R42 2.04802 0.00018 -0.00021 0.00054 0.00033 2.04835 R43 2.64357 -0.00013 0.00011 -0.00033 -0.00022 2.64335 R44 2.71277 0.00021 -0.00019 0.00060 0.00040 2.71318 R45 2.61899 0.00022 -0.00019 0.00059 0.00039 2.61938 R46 2.04822 0.00016 -0.00019 0.00047 0.00028 2.04850 R47 2.04687 0.00018 -0.00020 0.00055 0.00035 2.04722 A1 1.55378 -0.00030 0.00057 -0.00134 -0.00078 1.55301 A2 1.86590 0.00020 -0.00003 0.00086 0.00083 1.86673 A3 1.79346 -0.00002 0.00099 -0.00164 -0.00064 1.79282 A4 1.79283 -0.00015 0.00082 -0.00139 -0.00057 1.79226 A5 1.90933 -0.00018 0.00010 -0.00024 -0.00014 1.90919 A6 2.09554 0.00011 0.00016 -0.00018 -0.00001 2.09553 A7 2.27810 0.00008 -0.00026 0.00041 0.00015 2.27824 A8 1.95035 0.00008 -0.00001 0.00005 0.00003 1.95038 A9 2.00170 0.00020 -0.00123 0.00209 0.00086 2.00256 A10 2.15811 -0.00016 0.00079 -0.00150 -0.00071 2.15740 A11 2.12338 -0.00003 0.00044 -0.00060 -0.00015 2.12323 A12 1.92742 0.00015 -0.00068 0.00117 0.00049 1.92791 A13 2.21212 -0.00019 0.00070 -0.00147 -0.00078 2.21134 A14 2.14364 0.00004 -0.00001 0.00030 0.00029 2.14393 A15 1.92872 -0.00002 -0.00087 0.00048 -0.00039 1.92833 A16 1.88686 -0.00004 0.00038 -0.00046 -0.00009 1.88677 A17 1.90501 -0.00004 0.00046 -0.00101 -0.00055 1.90446 A18 1.95752 -0.00000 0.00031 -0.00024 0.00007 1.95758 A19 1.87745 0.00008 -0.00017 0.00076 0.00059 1.87805 A20 1.90782 0.00001 -0.00010 0.00045 0.00035 1.90817 A21 1.97580 -0.00018 0.00016 -0.00088 -0.00072 1.97508 A22 2.01173 0.00015 -0.00114 0.00197 0.00084 2.01257 A23 2.00380 0.00013 0.00055 -0.00031 0.00023 2.00403 A24 2.11760 0.00003 0.00052 -0.00022 0.00030 2.11790 A25 2.10600 -0.00001 -0.00019 -0.00003 -0.00022 2.10577 A26 2.03588 -0.00010 -0.00013 -0.00052 -0.00066 2.03522 A27 2.16563 0.00008 0.00051 0.00016 0.00067 2.16629 A28 1.94200 0.00004 -0.00015 0.00069 0.00053 1.94253 A29 2.07622 -0.00003 -0.00041 0.00018 -0.00023 2.07598 A30 2.09317 -0.00001 0.00035 -0.00077 -0.00042 2.09275 A31 2.10105 -0.00014 0.00013 -0.00053 -0.00040 2.10065 A32 2.07927 0.00015 -0.00030 0.00087 0.00058 2.07985 A33 2.10275 -0.00002 0.00017 -0.00035 -0.00018 2.10256 A34 2.11187 -0.00002 0.00006 -0.00041 -0.00035 2.11152 A35 2.07667 -0.00001 0.00001 -0.00023 -0.00022 2.07644 A36 2.07900 0.00003 0.00003 0.00032 0.00035 2.07935 A37 2.01771 0.00030 -0.00012 0.00159 0.00146 2.01917 A38 2.07010 -0.00013 0.00018 -0.00077 -0.00060 2.06951 A39 2.17658 -0.00017 0.00024 -0.00115 -0.00091 2.17567 A40 2.15431 -0.00035 -0.00022 -0.00139 -0.00161 2.15270 A41 2.06770 0.00007 0.00035 -0.00033 0.00002 2.06772 A42 2.12675 -0.00022 -0.00039 -0.00064 -0.00103 2.12572 A43 2.08069 0.00015 0.00014 0.00096 0.00110 2.08178 A44 2.19151 -0.00006 -0.00014 0.00055 0.00041 2.19193 A45 2.03009 0.00008 -0.00034 0.00076 0.00042 2.03050 A46 2.13879 0.00001 -0.00061 0.00038 -0.00024 2.13855 A47 1.93370 -0.00004 0.00042 -0.00119 -0.00076 1.93294 A48 1.94121 -0.00002 0.00040 -0.00067 -0.00027 1.94095 A49 1.99176 0.00021 -0.00041 0.00105 0.00063 1.99239 A50 2.19646 0.00005 -0.00007 0.00024 0.00017 2.19663 A51 2.09487 -0.00026 0.00049 -0.00126 -0.00077 2.09410 A52 1.93201 0.00018 -0.00047 0.00116 0.00068 1.93270 A53 2.10323 -0.00005 0.00013 -0.00046 -0.00033 2.10290 A54 2.24791 -0.00012 0.00033 -0.00072 -0.00039 2.24752 A55 1.99676 -0.00016 0.00034 -0.00084 -0.00050 1.99626 A56 2.07716 -0.00007 0.00017 -0.00034 -0.00017 2.07699 A57 2.20922 0.00023 -0.00051 0.00119 0.00068 2.20990 A58 2.11923 0.00019 -0.00042 0.00095 0.00053 2.11976 A59 2.08735 -0.00006 0.00015 -0.00031 -0.00016 2.08718 A60 2.07661 -0.00012 0.00027 -0.00064 -0.00037 2.07624 A61 2.10784 0.00008 -0.00016 0.00037 0.00022 2.10805 A62 2.10164 -0.00010 0.00023 -0.00060 -0.00037 2.10127 A63 2.07364 0.00002 -0.00007 0.00022 0.00015 2.07380 A64 2.08912 0.00013 -0.00025 0.00061 0.00037 2.08949 A65 2.10011 0.00005 -0.00020 0.00052 0.00032 2.10042 A66 2.09394 -0.00019 0.00045 -0.00113 -0.00068 2.09326 A67 2.09580 -0.00029 0.00053 -0.00131 -0.00078 2.09502 A68 2.09271 0.00012 -0.00022 0.00056 0.00034 2.09305 A69 2.09467 0.00017 -0.00031 0.00075 0.00044 2.09511 A70 2.08957 0.00020 -0.00039 0.00096 0.00057 2.09014 A71 2.09366 -0.00020 0.00048 -0.00117 -0.00069 2.09297 A72 2.09995 -0.00000 -0.00008 0.00021 0.00012 2.10008 A73 2.10740 -0.00000 -0.00000 -0.00000 -0.00000 2.10740 A74 2.07796 -0.00011 0.00033 -0.00079 -0.00046 2.07750 A75 2.09782 0.00011 -0.00033 0.00079 0.00046 2.09829 A76 3.14113 -0.00001 0.00002 -0.00030 -0.00029 3.14085 A77 3.14175 -0.00000 -0.00001 0.00000 -0.00000 3.14175 D1 0.01182 -0.00013 -0.00124 -0.00382 -0.00506 0.00676 D2 3.13820 -0.00007 -0.00065 -0.00173 -0.00238 3.13582 D3 -0.01281 0.00013 0.00114 0.00394 0.00508 -0.00773 D4 3.12104 0.00003 0.00083 0.00049 0.00132 3.12236 D5 -0.84148 -0.00003 0.00129 -0.00283 -0.00154 -0.84302 D6 1.70463 -0.00001 0.00081 -0.00164 -0.00083 1.70381 D7 2.92761 0.00005 0.00067 -0.00114 -0.00047 2.92714 D8 -0.00801 -0.00003 -0.00005 -0.00088 -0.00093 -0.00894 D9 3.13365 0.00000 0.00019 -0.00007 0.00013 3.13378 D10 0.00765 0.00001 -0.00037 0.00078 0.00040 0.00806 D11 -3.13116 0.00008 -0.00079 0.00281 0.00202 -3.12914 D12 0.00014 -0.00003 -0.00065 -0.00007 -0.00072 -0.00058 D13 3.12160 -0.00003 -0.00065 -0.00039 -0.00104 3.12056 D14 0.00499 0.00004 0.00044 0.00060 0.00104 0.00603 D15 -3.13668 0.00000 0.00020 -0.00019 0.00000 -3.13667 D16 -0.00520 0.00001 0.00068 -0.00048 0.00020 -0.00500 D17 3.13374 -0.00005 0.00107 -0.00242 -0.00135 3.13239 D18 -3.12386 0.00002 0.00067 -0.00010 0.00057 -3.12329 D19 0.01508 -0.00005 0.00107 -0.00205 -0.00098 0.01410 D20 -0.84761 -0.00002 0.00148 0.00053 0.00202 -0.84559 D21 -2.99596 0.00002 0.00140 0.00084 0.00224 -2.99372 D22 1.21367 0.00004 0.00104 0.00114 0.00218 1.21585 D23 2.26899 -0.00003 0.00149 0.00012 0.00161 2.27061 D24 0.12065 0.00001 0.00141 0.00043 0.00183 0.12248 D25 -1.95291 0.00004 0.00105 0.00073 0.00177 -1.95114 D26 -0.00731 0.00009 0.00098 0.00255 0.00353 -0.00378 D27 -3.13465 0.00003 0.00043 0.00058 0.00101 -3.13364 D28 -0.00299 0.00001 -0.00007 0.00061 0.00054 -0.00245 D29 -3.13444 -0.00001 -0.00057 0.00001 -0.00056 -3.13500 D30 1.15858 0.00010 0.00105 0.00240 0.00345 1.16203 D31 -1.34719 0.00003 0.00220 0.00032 0.00252 -1.34467 D32 -2.65122 0.00006 0.00202 0.00047 0.00248 -2.64873 D33 -3.01789 0.00004 0.00114 0.00198 0.00311 -3.01478 D34 0.75953 -0.00003 0.00229 -0.00010 0.00218 0.76171 D35 -0.54450 -0.00000 0.00210 0.00004 0.00215 -0.54235 D36 -0.91949 0.00011 0.00109 0.00289 0.00398 -0.91551 D37 2.85793 0.00004 0.00224 0.00081 0.00305 2.86098 D38 1.55391 0.00007 0.00206 0.00095 0.00301 1.55692 D39 -0.03765 0.00007 0.00159 -0.00159 0.00000 -0.03764 D40 -2.58667 0.00000 0.00123 -0.00240 -0.00118 -2.58784 D41 2.45603 0.00003 0.00087 -0.00044 0.00043 2.45645 D42 -0.09299 -0.00004 0.00050 -0.00126 -0.00076 -0.09375 D43 0.07740 -0.00006 0.00087 -0.00195 -0.00107 0.07633 D44 2.66432 -0.00006 0.00082 -0.00077 0.00005 2.66437 D45 -2.38605 0.00009 0.00003 0.00022 0.00025 -2.38580 D46 0.20087 0.00009 -0.00001 0.00139 0.00138 0.20224 D47 -2.92689 -0.00002 -0.00058 0.00161 0.00103 -2.92586 D48 0.23096 -0.00000 -0.00059 0.00208 0.00149 0.23245 D49 -0.30472 0.00006 -0.00004 0.00222 0.00218 -0.30254 D50 2.85313 0.00008 -0.00005 0.00268 0.00263 2.85576 D51 2.24037 0.00007 -0.00024 0.00210 0.00186 2.24222 D52 -0.88497 0.00008 -0.00025 0.00256 0.00231 -0.88265 D53 0.11138 0.00001 -0.00019 -0.00127 -0.00146 0.10991 D54 3.11955 0.00000 0.00056 -0.00141 -0.00086 3.11870 D55 -2.46493 -0.00001 -0.00053 -0.00171 -0.00224 -2.46717 D56 0.54325 -0.00002 0.00021 -0.00185 -0.00163 0.54162 D57 1.27971 -0.00001 -0.00003 -0.00196 -0.00199 1.27772 D58 -1.99530 -0.00001 0.00071 -0.00210 -0.00139 -1.99668 D59 -0.20662 -0.00008 -0.00006 -0.00158 -0.00165 -0.20827 D60 -2.55515 -0.00000 -0.00055 0.00059 0.00003 -2.55511 D61 2.28639 -0.00006 -0.00048 -0.00118 -0.00166 2.28473 D62 -0.06213 0.00002 -0.00097 0.00099 0.00002 -0.06211 D63 3.13530 0.00005 -0.00080 0.00183 0.00102 3.13632 D64 -0.19738 0.00003 -0.00023 -0.00012 -0.00035 -0.19774 D65 -0.02278 0.00004 -0.00080 0.00137 0.00057 -0.02221 D66 2.92773 0.00002 -0.00023 -0.00058 -0.00081 2.92692 D67 -2.82078 -0.00002 0.00089 -0.00373 -0.00284 -2.82363 D68 0.51806 -0.00002 -0.00067 -0.00186 -0.00254 0.51552 D69 0.50801 -0.00000 0.00032 -0.00180 -0.00148 0.50653 D70 -2.43634 -0.00000 -0.00123 0.00007 -0.00117 -2.43751 D71 -0.27277 0.00003 -0.00015 0.00213 0.00197 -0.27080 D72 2.65798 0.00004 0.00150 0.00020 0.00171 2.65969 D73 2.73949 0.00000 0.00072 -0.00032 0.00040 2.73989 D74 -0.26399 -0.00001 -0.00012 -0.00021 -0.00032 -0.26432 D75 -0.09630 -0.00002 -0.00074 0.00153 0.00080 -0.09551 D76 3.02925 0.00004 -0.00011 0.00375 0.00364 3.03288 D77 1.23075 0.00004 -0.00100 0.00243 0.00143 1.23218 D78 -1.92689 0.00010 -0.00038 0.00465 0.00427 -1.92262 D79 -2.70685 -0.00005 -0.00050 0.00005 -0.00045 -2.70730 D80 0.41870 0.00001 0.00012 0.00227 0.00239 0.42109 D81 0.01183 -0.00011 -0.00087 -0.00347 -0.00433 0.00750 D82 -3.14080 -0.00009 -0.00032 -0.00282 -0.00314 3.13924 D83 -3.12121 0.00000 -0.00053 0.00035 -0.00018 -3.12139 D84 0.00934 0.00003 0.00002 0.00099 0.00101 0.01036 D85 -2.95865 0.00002 0.00023 0.00127 0.00150 -2.95715 D86 0.18338 0.00002 0.00025 0.00117 0.00142 0.18480 D87 0.19444 -0.00000 -0.00034 0.00060 0.00026 0.19470 D88 -2.94672 -0.00000 -0.00032 0.00050 0.00018 -2.94653 D89 -3.13260 0.00000 -0.00006 0.00016 0.00010 -3.13250 D90 0.02144 0.00001 -0.00023 0.00057 0.00034 0.02178 D91 0.00856 0.00000 -0.00008 0.00025 0.00017 0.00873 D92 -3.12058 0.00001 -0.00025 0.00066 0.00041 -3.12017 D93 3.13451 -0.00000 0.00011 -0.00021 -0.00010 3.13441 D94 -0.00616 -0.00001 0.00016 -0.00032 -0.00016 -0.00632 D95 -0.00666 -0.00001 0.00013 -0.00030 -0.00017 -0.00683 D96 3.13586 -0.00001 0.00018 -0.00041 -0.00023 3.13562 D97 -0.00464 -0.00000 -0.00002 -0.00004 -0.00005 -0.00469 D98 -3.14008 0.00000 -0.00005 0.00011 0.00006 -3.14002 D99 3.12470 -0.00001 0.00015 -0.00044 -0.00030 3.12441 D100 -0.01074 -0.00001 0.00011 -0.00030 -0.00019 -0.01093 D101 -0.00128 -0.00000 0.00007 -0.00013 -0.00007 -0.00135 D102 -3.13940 0.00000 -0.00000 0.00006 0.00006 -3.13934 D103 3.13418 -0.00000 0.00010 -0.00027 -0.00017 3.13401 D104 -0.00394 -0.00000 0.00003 -0.00008 -0.00005 -0.00398 D105 0.00315 0.00000 -0.00002 0.00008 0.00006 0.00321 D106 -3.14010 0.00000 -0.00009 0.00019 0.00010 -3.14000 D107 3.14126 -0.00000 0.00005 -0.00011 -0.00006 3.14120 D108 -0.00199 0.00000 -0.00002 -0.00001 -0.00002 -0.00201 D109 0.00088 0.00000 -0.00008 0.00014 0.00006 0.00093 D110 3.14153 0.00000 -0.00013 0.00025 0.00012 -3.14153 D111 -3.13905 0.00000 -0.00001 0.00004 0.00002 -3.13903 D112 0.00161 0.00000 -0.00006 0.00015 0.00009 0.00169 Item Value Threshold Converged? Maximum Force 0.001098 0.000002 NO RMS Force 0.000145 0.000001 NO Maximum Displacement 0.027874 0.000006 NO RMS Displacement 0.005175 0.000004 NO Predicted change in Energy=-9.145553D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.657812 5.276539 7.272749 2 9 0 -1.122439 8.027248 3.892075 3 9 0 3.878184 9.711298 3.931207 4 8 0 3.114805 5.649000 4.846994 5 1 0 3.313097 5.418487 3.918257 6 7 0 5.297708 7.418275 0.940135 7 7 0 4.424754 6.009463 2.466849 8 7 0 4.988186 7.078421 3.078790 9 7 0 2.044017 7.517275 8.463432 10 7 0 -0.461727 9.378546 15.412465 11 6 0 4.633502 6.264213 1.187228 12 6 0 5.497474 7.904404 2.152663 13 6 0 4.946561 7.193879 4.526357 14 6 0 3.539951 6.945044 5.038764 15 6 0 2.427929 8.036854 4.923921 16 6 0 1.065083 7.563556 4.575870 17 6 0 0.111702 8.441805 4.214957 18 6 0 0.349430 9.862769 4.406426 19 6 0 1.636194 10.251953 4.348283 20 6 0 2.661340 9.405727 4.430808 21 6 0 3.074703 7.569766 6.288482 22 6 0 2.295507 6.896995 7.347488 23 6 0 1.014549 5.489834 8.848199 24 6 0 1.317785 6.732646 9.330718 25 6 0 0.936133 7.283738 10.645571 26 6 0 0.393397 6.471416 11.648596 27 6 0 0.029991 7.005477 12.874341 28 6 0 0.211707 8.371553 13.117172 29 6 0 0.759610 9.192122 12.125653 30 6 0 1.117545 8.647581 10.902266 31 6 0 -0.160767 8.929066 14.386749 32 1 0 4.294372 5.592029 0.412847 33 1 0 5.991211 8.831172 2.402887 34 1 0 0.844077 6.505849 4.631196 35 1 0 -0.469149 10.483743 4.763970 36 1 0 3.706498 8.349473 6.701231 37 1 0 0.447178 4.701171 9.319758 38 1 0 0.261217 5.408116 11.481804 39 1 0 -0.388187 6.369806 13.646333 40 1 0 0.900911 10.249845 12.316335 41 1 0 1.542571 9.276106 10.129004 42 1 0 5.312932 8.180562 4.797110 43 1 0 5.597647 6.433173 4.965059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.169638 0.000000 3 F 5.980222 5.276721 0.000000 4 O 2.854093 4.951986 4.233637 0.000000 5 H 3.743359 5.145901 4.329864 0.977246 0.000000 6 N 7.611693 7.092466 4.027346 4.812374 4.099639 7 N 5.593731 6.072403 4.018291 2.740618 1.921358 8 N 5.650440 6.237102 2.981738 2.946073 2.503200 9 N 2.566667 5.584248 5.359008 4.208998 5.164697 10 N 9.358092 11.618173 12.278634 11.761389 12.729815 11 C 6.845714 6.599647 4.470158 4.009840 3.149165 12 C 6.918379 6.845721 3.008353 4.245395 3.750815 13 C 4.694117 6.158700 2.798755 2.417600 2.487973 14 C 3.364082 4.921783 2.998874 1.377409 1.907190 15 C 3.705323 3.697284 2.427444 2.485873 2.941212 16 C 3.585378 2.338341 3.597489 2.817871 3.176058 17 C 4.664704 1.341348 3.984786 4.149441 4.413322 18 C 5.564277 2.408338 3.563830 5.059373 5.364073 19 C 5.771284 3.573163 2.343668 4.860265 5.134133 20 C 5.112132 4.062933 1.350439 3.806815 4.072539 21 C 2.869713 4.854694 3.284583 2.401840 3.209797 22 C 1.743021 4.989961 4.700653 2.912252 3.870543 23 C 1.715029 5.963922 7.085054 4.521731 5.439922 24 C 2.543837 6.099962 6.677031 4.950490 5.916336 25 C 3.990689 7.099312 7.722137 6.406440 7.374678 26 C 4.708982 8.054936 9.066349 7.371853 8.330153 27 C 6.084149 9.113354 10.104935 8.705999 9.669993 28 C 6.769609 9.327428 9.980978 9.178023 10.146884 29 C 6.299939 8.525893 8.783166 8.430868 9.387330 30 C 4.982892 7.385467 7.572866 7.046053 8.001493 31 C 8.201048 10.577159 11.235808 10.606372 11.575026 32 H 7.355898 6.883107 5.433272 4.588713 3.644299 33 H 7.424912 7.312180 2.752320 4.936961 4.595112 34 H 3.025091 2.593865 4.468858 2.436589 2.790466 35 H 6.158970 2.687258 4.493270 6.018834 6.377886 36 H 3.737201 5.595875 3.091452 3.328791 4.060836 37 H 2.446820 6.556389 8.118476 5.293414 6.156643 38 H 4.436658 8.147291 9.413360 7.226458 8.156061 39 H 6.782619 9.921280 11.124351 9.498362 10.451793 40 H 7.123513 8.944386 8.914291 9.047660 9.984407 41 H 4.916097 6.896464 6.637557 6.597533 7.522590 42 H 5.284131 6.500507 2.269679 3.353066 3.521474 43 H 4.710153 6.989415 3.843371 2.606409 2.710083 6 7 8 9 10 6 N 0.000000 7 N 2.253365 0.000000 8 N 2.187498 1.354473 0.000000 9 N 8.197335 6.625738 6.152649 0.000000 10 N 15.699111 14.241397 13.678877 7.617883 0.000000 11 C 1.354283 1.321326 2.089675 7.824240 15.427825 12 C 1.321534 2.200055 1.341392 7.204307 14.611897 13 C 3.610352 2.432426 1.452761 4.902031 12.350292 14 C 4.484686 2.876271 2.440629 3.780690 11.381961 15 C 4.948618 3.759631 3.298184 3.597984 10.961743 16 C 5.581648 4.260348 4.226978 4.009188 11.093111 17 C 6.218258 5.251151 5.189392 4.757955 11.251244 18 C 6.517375 5.934492 5.570751 4.983198 11.046508 19 C 5.749077 5.414294 4.787355 4.957745 11.295142 20 C 4.804706 4.301322 3.557881 4.495486 11.417139 21 C 5.793920 4.343047 3.768947 2.407380 9.951135 22 C 7.095006 5.398337 5.050269 1.301278 8.877178 23 C 9.197924 7.254043 7.183278 2.306159 7.771168 24 C 9.311915 7.568947 7.257962 1.376678 6.866956 25 C 10.641284 8.982524 8.585887 2.458389 5.391244 26 C 11.816088 10.038412 9.742798 3.736795 4.832117 27 C 13.051610 11.341159 10.979155 4.875896 3.509318 28 C 13.230887 11.694384 11.191785 5.073899 2.595365 29 C 12.200684 10.809954 10.207562 4.226899 3.511346 30 C 10.873317 9.436819 8.868535 2.843212 4.834284 31 C 14.590712 13.100958 12.562108 6.476104 1.159613 32 H 2.149393 2.100042 3.130174 8.578029 16.184768 33 H 2.148690 3.227990 2.129563 7.350977 14.532348 34 H 5.855875 4.213318 4.462224 4.141120 11.233578 35 H 7.568054 7.017566 6.649703 5.366746 10.705698 36 H 6.048909 4.890964 4.047268 2.561591 9.711781 37 H 10.056260 8.030884 8.075998 3.348676 7.734664 38 H 11.854694 9.948169 9.784927 4.091149 5.633565 39 H 13.959805 12.176827 11.877731 5.839073 3.489576 40 H 12.520685 11.287634 10.587540 4.859886 3.493131 41 H 10.098906 8.813997 8.149086 2.473674 5.651784 42 H 3.931612 3.306455 2.067075 4.956578 12.143624 43 H 4.154563 2.792178 2.084657 5.103153 12.431393 11 12 13 14 15 11 C 0.000000 12 C 2.090152 0.000000 13 C 3.480239 2.538262 0.000000 14 C 4.061245 3.616884 1.517574 0.000000 15 C 4.687183 4.137575 2.685549 1.562637 0.000000 16 C 5.089676 5.063023 3.899357 2.592644 1.484082 17 C 5.861376 5.792098 5.003015 3.830385 2.455916 18 C 6.454929 5.951219 5.317046 4.369485 2.814591 19 C 5.905776 5.024064 4.510217 3.877719 2.421748 20 C 4.927407 3.935426 3.181766 2.682634 1.473585 21 C 5.491549 4.804873 2.598120 1.472593 1.580669 22 C 6.619323 6.184955 3.882655 2.623196 2.681509 23 C 8.508053 8.411717 6.086281 4.796571 4.887220 24 C 8.805103 8.388522 6.038431 4.837769 4.727922 25 C 10.206381 9.660256 7.316856 6.191193 5.960698 26 C 11.289891 10.875560 8.484076 7.335871 7.197998 27 C 12.582941 12.068796 9.690047 8.586021 8.367977 28 C 12.896383 12.181052 9.879669 8.852842 8.494293 29 C 11.967825 11.116030 8.903530 7.937485 7.482171 30 C 10.603036 9.812831 7.578050 6.568664 6.150667 31 C 14.293838 13.518081 11.239351 10.247756 9.851016 32 H 1.080050 3.133926 4.462313 4.878412 5.459906 33 H 3.148091 1.079484 2.877698 4.063742 4.436612 34 H 5.126309 5.454648 4.161100 2.761656 2.222218 35 H 7.525594 7.005177 6.341103 5.354511 3.795512 36 H 5.967568 4.908682 2.757396 2.182649 2.211629 37 H 9.279356 9.334530 7.030984 5.738216 5.862895 38 H 11.217311 10.985569 8.574360 7.390874 7.389908 39 H 13.433459 13.003863 10.597764 9.478999 9.316117 40 H 12.396553 11.398673 9.294621 8.417202 7.866187 41 H 9.928781 9.008043 6.878406 5.944234 5.423328 42 H 4.143099 2.665225 1.086774 2.174479 2.891362 43 H 3.902579 3.175551 1.093181 2.121687 3.552548 16 17 18 19 20 16 C 0.000000 17 C 1.345554 0.000000 18 C 2.413970 1.453380 0.000000 19 C 2.757796 2.370335 1.345588 0.000000 20 C 2.441859 2.734300 2.356780 1.331854 0.000000 21 C 2.640388 3.720125 4.028289 3.609405 2.644347 22 C 3.104853 4.119247 4.607915 4.548149 3.864529 23 C 4.749282 5.567424 6.268517 6.581297 6.128579 24 C 4.833513 5.526923 5.914731 6.108319 5.741047 25 C 6.077515 6.585864 6.776618 6.996872 6.789878 26 C 7.188003 7.695504 7.997014 8.314540 8.114814 27 C 8.381378 8.778078 8.942693 9.263540 9.163976 28 C 8.621771 8.903054 8.838540 9.080665 9.084224 29 C 7.729473 7.972570 7.759155 7.898046 7.929240 30 C 6.418812 6.765661 6.653016 6.767400 6.696108 31 C 9.981016 10.187101 10.036880 10.283477 10.359163 32 H 5.625477 6.330245 7.053401 6.653455 5.775387 33 H 5.531314 6.164724 6.075200 4.976882 3.940890 34 H 1.081965 2.111292 3.400604 3.839372 3.428103 35 H 3.304049 2.192786 1.087896 2.158470 3.327624 36 H 3.480215 4.371801 4.338906 3.666327 2.713456 37 H 5.574901 6.337498 7.126885 7.545893 7.137029 38 H 7.279014 7.876084 8.361381 8.731577 8.453285 39 H 9.263387 9.669226 9.905592 10.277301 10.170660 40 H 8.194992 8.338117 7.938553 8.001906 8.123619 41 H 5.830790 6.141612 5.875003 5.863256 5.808431 42 H 4.298123 5.240224 5.255360 4.243879 2.943831 43 H 4.687576 5.890064 6.294281 5.536840 4.212291 21 22 23 24 25 21 C 0.000000 22 C 1.476909 0.000000 23 C 3.888767 2.423447 0.000000 24 C 3.611473 2.217241 1.367245 0.000000 25 C 4.862049 3.588150 2.540627 1.475872 0.000000 26 C 6.093160 4.722147 3.031758 2.509042 1.400175 27 C 7.277516 5.974148 4.413202 3.780227 2.421971 28 C 7.447860 6.309184 5.212772 4.271610 2.795880 29 C 6.485697 5.518827 4.951124 3.764603 2.421514 30 C 5.126320 4.133835 3.768444 2.485324 1.399596 31 C 8.825979 7.727470 6.624592 5.707348 4.231632 32 H 6.318395 7.334006 9.051124 9.470455 10.901756 33 H 5.019463 6.469029 8.801917 8.616238 9.792354 34 H 2.975602 3.104495 4.341022 4.728779 6.065170 35 H 4.834696 5.213698 6.619775 6.174063 6.841643 36 H 1.085113 2.125614 4.475891 3.903112 4.936449 37 H 4.931669 3.482501 1.079938 2.210196 2.943894 38 H 6.289597 4.842279 2.740449 2.738227 2.161656 39 H 8.220066 6.866993 5.075836 4.654731 3.404948 40 H 6.945734 6.154344 5.890550 4.632319 3.404480 41 H 4.473101 3.736832 4.031765 2.675252 2.145725 42 H 2.758066 4.154132 6.490565 6.213796 7.359697 43 H 3.067334 4.098198 6.080580 6.120938 7.397391 26 27 28 29 30 26 C 0.000000 27 C 1.385546 0.000000 28 C 2.408370 1.399340 0.000000 29 C 2.786384 2.423694 1.398799 0.000000 30 C 2.411865 2.787178 2.408846 1.386116 0.000000 31 C 3.720837 2.454376 1.435752 2.455371 3.722222 32 H 11.926147 13.246570 13.630619 12.753237 11.377897 33 H 11.062870 12.186905 12.182356 11.046815 9.799274 34 H 7.031942 8.298302 8.711632 7.961789 6.632354 35 H 8.015038 8.838869 8.642968 7.574465 6.600589 36 H 6.243409 7.309605 7.306049 6.230455 4.943708 37 H 2.925773 4.256634 5.286540 5.304649 4.304402 38 H 1.084388 2.131710 3.385091 3.870611 3.400484 39 H 2.147592 1.083938 2.155661 3.405197 3.871097 40 H 3.870397 3.405260 2.155068 1.084022 2.147969 41 H 3.390582 3.870470 3.393901 2.146320 1.083340 42 H 8.606152 9.722754 9.761270 8.686975 7.422419 43 H 8.470853 9.689328 9.961055 9.071522 7.760499 31 32 33 34 35 31 C 0.000000 32 H 15.041743 0.000000 33 H 13.471056 4.163120 0.000000 34 H 10.102105 5.525764 6.071694 0.000000 35 H 9.752436 8.096436 7.074034 4.191161 0.000000 36 H 8.623158 6.891507 4.891595 3.984652 5.073866 37 H 6.627148 9.743079 9.779381 5.039544 7.418423 38 H 4.584088 11.782274 11.268401 6.962441 8.451315 39 H 2.673901 14.059035 13.159412 9.099983 9.789148 40 H 2.675487 13.225123 11.233888 8.548807 7.679193 41 H 4.598934 10.749350 8.926435 6.195814 5.855681 42 H 11.067195 5.192276 2.572093 4.775233 6.224002 43 H 11.320648 4.809229 3.531290 4.765834 7.297504 36 37 38 39 40 36 H 0.000000 37 H 5.548870 0.000000 38 H 6.586002 2.282279 0.000000 39 H 8.301805 4.711840 2.455964 0.000000 40 H 6.558363 6.322430 4.954592 4.299461 0.000000 41 H 4.158227 4.773342 4.293400 4.954393 2.478773 42 H 2.496965 7.499070 8.825610 10.681308 8.960279 43 H 3.203583 6.963517 8.485057 10.545082 9.521953 41 42 43 41 H 0.000000 42 H 6.621550 0.000000 43 H 7.154875 1.778380 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): 0.3234623 0.0641377 0.0618151 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 2861.7794137376 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 = 2861.7453318992 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000835 0.000342 -0.000220 Rot= 1.000000 -0.000007 0.000039 0.000001 Ang= -0.00 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 3.11D-15 for 593. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3009 2914. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 593. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2601 1373. Error on total polarization charges = 0.00562 SCF Done: E(RwB97XD) = -1754.30473766 A.U. after 11 cycles NFock= 11 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 0.000260947 -0.000038559 0.000074143 2 9 0.000152829 0.000065314 0.000039695 3 9 0.000272755 0.000009631 -0.000051898 4 8 -0.000004825 0.000158292 0.000446300 5 1 0.000063579 -0.000019000 -0.000431199 6 7 -0.000150881 -0.000096556 0.000367353 7 7 -0.000033786 0.000051828 -0.000172512 8 7 0.000004522 0.000127623 0.000364463 9 7 0.000058478 -0.000141043 -0.000081346 10 7 0.000029959 -0.000038528 -0.000100550 11 6 0.000076651 -0.000056102 -0.000192570 12 6 0.000094770 -0.000027670 -0.000254033 13 6 -0.000046696 -0.000010988 -0.000132553 14 6 -0.000076931 -0.000158066 0.000066284 15 6 -0.000137654 0.000320068 -0.000189198 16 6 0.000230309 -0.000150493 0.000043780 17 6 -0.000290105 0.000168166 -0.000037389 18 6 0.000123820 -0.000439677 -0.000006829 19 6 0.000094985 0.000357710 -0.000036386 20 6 -0.000352763 -0.000258297 0.000109701 21 6 0.000029537 -0.000140887 0.000032089 22 6 -0.000188514 0.000113319 0.000030322 23 6 -0.000142651 0.000112146 -0.000104807 24 6 0.000065808 -0.000002085 0.000079176 25 6 0.000020237 -0.000083541 0.000012488 26 6 0.000004669 0.000146327 0.000036045 27 6 0.000073571 0.000029133 -0.000169162 28 6 -0.000015655 0.000077586 0.000092231 29 6 -0.000014182 -0.000210890 -0.000088506 30 6 -0.000023740 0.000036836 0.000030015 31 6 -0.000047084 0.000037135 0.000128369 32 1 -0.000013586 -0.000034439 -0.000065682 33 1 -0.000007313 0.000090326 -0.000006620 34 1 -0.000057223 -0.000026780 0.000031715 35 1 -0.000075162 0.000052332 -0.000015650 36 1 0.000029280 0.000049284 0.000026545 37 1 -0.000070865 -0.000023652 0.000054237 38 1 0.000003260 -0.000086430 -0.000029351 39 1 -0.000027486 -0.000017389 0.000067176 40 1 -0.000002852 0.000065293 0.000036997 41 1 0.000028861 0.000006622 -0.000043047 42 1 0.000012141 0.000060896 0.000006365 43 1 0.000048986 -0.000074796 0.000033799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446300 RMS 0.000136935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000427220 RMS 0.000069232 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= -8.64D-06 DEPred=-9.15D-06 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 3.4676D-01 5.8061D-02 Trust test= 9.45D-01 RLast= 1.94D-02 DXMaxT set to 2.06D-01 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00675 0.01008 0.01088 0.01099 0.01148 Eigenvalues --- 0.01451 0.01576 0.01612 0.01612 0.01631 Eigenvalues --- 0.01675 0.01787 0.01842 0.01856 0.02004 Eigenvalues --- 0.02090 0.02097 0.02105 0.02153 0.02158 Eigenvalues --- 0.02187 0.02188 0.02211 0.02213 0.02217 Eigenvalues --- 0.02230 0.02263 0.02382 0.02435 0.02489 Eigenvalues --- 0.02504 0.02544 0.02559 0.02599 0.02697 Eigenvalues --- 0.02871 0.03378 0.04543 0.05069 0.05465 Eigenvalues --- 0.06436 0.09168 0.09257 0.11072 0.12275 Eigenvalues --- 0.13016 0.15743 0.15759 0.15982 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16019 Eigenvalues --- 0.16486 0.17521 0.17900 0.20177 0.20638 Eigenvalues --- 0.21958 0.22422 0.22710 0.23115 0.23267 Eigenvalues --- 0.23471 0.23849 0.24112 0.24447 0.24544 Eigenvalues --- 0.24842 0.24975 0.24998 0.24999 0.25000 Eigenvalues --- 0.26408 0.29829 0.30341 0.30490 0.31843 Eigenvalues --- 0.32812 0.33243 0.33741 0.34222 0.34852 Eigenvalues --- 0.34915 0.35037 0.35157 0.35284 0.35319 Eigenvalues --- 0.35385 0.35417 0.35443 0.35575 0.35671 Eigenvalues --- 0.35838 0.35904 0.35985 0.36398 0.40169 Eigenvalues --- 0.41924 0.42529 0.42851 0.45729 0.45904 Eigenvalues --- 0.46759 0.47544 0.47929 0.48318 0.49016 Eigenvalues --- 0.49662 0.50271 0.51463 0.52496 0.54286 Eigenvalues --- 0.54678 0.55720 0.56899 0.58040 0.60732 Eigenvalues --- 0.62755 0.64696 1.28160 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.04591091D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38846 0.21880 -0.17868 -0.49322 0.06463 Iteration 1 RMS(Cart)= 0.00517596 RMS(Int)= 0.00000445 Iteration 2 RMS(Cart)= 0.00001032 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29383 -0.00003 -0.00016 -0.00010 -0.00026 3.29357 R2 3.24094 0.00005 -0.00007 0.00024 0.00016 3.24110 R3 2.53478 -0.00017 0.00065 -0.00060 0.00005 2.53483 R4 2.55196 0.00027 -0.00037 0.00071 0.00034 2.55230 R5 1.84673 0.00043 0.00003 0.00091 0.00094 1.84767 R6 2.60293 -0.00015 -0.00051 -0.00010 -0.00061 2.60231 R7 2.55922 -0.00014 -0.00018 -0.00018 -0.00036 2.55887 R8 2.49734 -0.00012 -0.00008 -0.00012 -0.00020 2.49714 R9 2.55958 0.00021 -0.00108 0.00108 0.00000 2.55958 R10 2.49695 0.00001 0.00023 -0.00009 0.00014 2.49708 R11 2.53486 0.00010 -0.00002 0.00018 0.00016 2.53502 R12 2.74532 -0.00004 0.00035 -0.00062 -0.00027 2.74505 R13 2.45906 -0.00013 0.00021 -0.00033 -0.00012 2.45894 R14 2.60154 -0.00002 -0.00054 0.00016 -0.00038 2.60117 R15 2.19135 -0.00011 0.00001 -0.00011 -0.00010 2.19125 R16 2.04100 0.00007 -0.00010 0.00035 0.00025 2.04125 R17 2.03993 0.00007 0.00000 0.00025 0.00026 2.04019 R18 2.86780 0.00000 0.00019 -0.00033 -0.00013 2.86767 R19 2.05371 0.00006 0.00008 0.00007 0.00014 2.05385 R20 2.06581 0.00010 0.00013 0.00031 0.00043 2.06625 R21 2.95296 -0.00004 0.00196 -0.00050 0.00146 2.95441 R22 2.78280 0.00003 -0.00041 0.00008 -0.00033 2.78247 R23 2.80451 -0.00009 -0.00065 0.00001 -0.00064 2.80387 R24 2.78467 -0.00012 -0.00127 0.00048 -0.00078 2.78389 R25 2.98703 0.00011 0.00116 0.00025 0.00141 2.98844 R26 2.54273 0.00010 -0.00004 0.00021 0.00017 2.54290 R27 2.04462 0.00004 -0.00008 0.00021 0.00013 2.04475 R28 2.74649 -0.00015 -0.00087 -0.00017 -0.00105 2.74544 R29 2.54279 0.00010 0.00113 -0.00032 0.00080 2.54360 R30 2.05583 0.00008 0.00004 0.00027 0.00030 2.05613 R31 2.51684 0.00004 0.00121 -0.00047 0.00074 2.51758 R32 2.79095 0.00002 -0.00007 0.00006 -0.00001 2.79094 R33 2.05057 0.00006 0.00005 0.00022 0.00027 2.05084 R34 2.58372 -0.00003 0.00016 -0.00012 0.00004 2.58375 R35 2.04079 0.00008 -0.00003 0.00029 0.00027 2.04106 R36 2.78899 -0.00004 0.00019 -0.00023 -0.00004 2.78896 R37 2.64595 -0.00006 -0.00002 -0.00017 -0.00019 2.64576 R38 2.64485 -0.00001 -0.00038 0.00011 -0.00028 2.64458 R39 2.61830 -0.00003 0.00033 -0.00020 0.00013 2.61843 R40 2.04920 0.00009 0.00002 0.00031 0.00033 2.04953 R41 2.64437 -0.00001 -0.00024 0.00007 -0.00018 2.64419 R42 2.04835 0.00007 -0.00000 0.00024 0.00024 2.04859 R43 2.64335 -0.00002 -0.00015 0.00000 -0.00015 2.64320 R44 2.71318 0.00003 0.00027 -0.00000 0.00027 2.71345 R45 2.61938 -0.00002 0.00039 -0.00019 0.00021 2.61959 R46 2.04850 0.00007 -0.00005 0.00026 0.00021 2.04872 R47 2.04722 0.00005 0.00011 0.00012 0.00023 2.04745 A1 1.55301 0.00000 -0.00064 0.00033 -0.00031 1.55270 A2 1.86673 -0.00013 0.00036 -0.00059 -0.00024 1.86649 A3 1.79282 0.00024 -0.00207 0.00232 0.00024 1.79306 A4 1.79226 0.00012 -0.00138 0.00154 0.00015 1.79241 A5 1.90919 -0.00015 0.00039 -0.00059 -0.00021 1.90898 A6 2.09553 0.00009 0.00054 -0.00033 0.00021 2.09573 A7 2.27824 0.00006 -0.00094 0.00093 -0.00000 2.27824 A8 1.95038 0.00006 -0.00025 0.00035 0.00010 1.95048 A9 2.00256 -0.00017 0.00207 -0.00224 -0.00017 2.00239 A10 2.15740 0.00007 -0.00110 0.00100 -0.00010 2.15730 A11 2.12323 0.00010 -0.00097 0.00124 0.00027 2.12350 A12 1.92791 -0.00005 0.00100 -0.00101 -0.00001 1.92790 A13 2.21134 0.00000 -0.00074 0.00042 -0.00032 2.21102 A14 2.14393 0.00004 -0.00026 0.00058 0.00032 2.14425 A15 1.92833 0.00001 0.00150 -0.00201 -0.00052 1.92782 A16 1.88677 -0.00002 -0.00110 0.00112 0.00003 1.88679 A17 1.90446 0.00001 0.00014 -0.00030 -0.00016 1.90429 A18 1.95758 -0.00002 -0.00126 0.00113 -0.00013 1.95745 A19 1.87805 0.00001 0.00074 -0.00025 0.00049 1.87853 A20 1.90817 0.00001 0.00002 0.00029 0.00031 1.90848 A21 1.97508 0.00002 0.00118 -0.00139 -0.00020 1.97488 A22 2.01257 0.00005 0.00123 -0.00114 0.00009 2.01266 A23 2.00403 0.00001 -0.00065 0.00143 0.00078 2.00481 A24 2.11790 -0.00010 -0.00221 0.00127 -0.00094 2.11696 A25 2.10577 -0.00001 -0.00030 0.00057 0.00026 2.10603 A26 2.03522 -0.00002 -0.00012 -0.00060 -0.00072 2.03450 A27 2.16629 -0.00006 -0.00047 0.00033 -0.00014 2.16616 A28 1.94253 0.00008 0.00070 0.00019 0.00089 1.94342 A29 2.07598 -0.00004 0.00039 -0.00058 -0.00019 2.07579 A30 2.09275 -0.00002 -0.00051 0.00048 -0.00003 2.09272 A31 2.10065 -0.00009 -0.00068 -0.00003 -0.00072 2.09993 A32 2.07985 0.00009 0.00054 0.00019 0.00073 2.08058 A33 2.10256 0.00001 0.00015 -0.00017 -0.00002 2.10254 A34 2.11152 0.00002 -0.00080 0.00048 -0.00032 2.11119 A35 2.07644 -0.00001 -0.00024 -0.00001 -0.00025 2.07619 A36 2.07935 -0.00001 0.00092 -0.00043 0.00049 2.07984 A37 2.01917 0.00018 0.00180 0.00032 0.00212 2.02129 A38 2.06951 -0.00009 -0.00066 -0.00011 -0.00077 2.06873 A39 2.17567 -0.00008 -0.00107 0.00009 -0.00098 2.17469 A40 2.15270 -0.00026 -0.00298 0.00012 -0.00285 2.14985 A41 2.06772 -0.00015 -0.00103 0.00043 -0.00060 2.06712 A42 2.12572 0.00003 -0.00090 -0.00010 -0.00100 2.12472 A43 2.08178 0.00012 0.00209 -0.00026 0.00184 2.08362 A44 2.19193 0.00004 0.00035 -0.00001 0.00035 2.19227 A45 2.03050 -0.00002 0.00005 0.00023 0.00028 2.03078 A46 2.13855 0.00008 -0.00014 -0.00024 -0.00038 2.13818 A47 1.93294 -0.00005 -0.00128 0.00041 -0.00087 1.93207 A48 1.94095 -0.00002 0.00017 -0.00013 0.00004 1.94099 A49 1.99239 -0.00001 0.00058 -0.00036 0.00022 1.99261 A50 2.19663 0.00003 -0.00000 0.00017 0.00017 2.19679 A51 2.09410 -0.00001 -0.00059 0.00019 -0.00040 2.09371 A52 1.93270 -0.00003 0.00058 -0.00036 0.00022 1.93292 A53 2.10290 0.00006 -0.00074 0.00068 -0.00006 2.10283 A54 2.24752 -0.00002 0.00017 -0.00031 -0.00014 2.24738 A55 1.99626 -0.00002 -0.00028 0.00002 -0.00026 1.99600 A56 2.07699 -0.00001 -0.00011 0.00004 -0.00006 2.07692 A57 2.20990 0.00003 0.00039 -0.00007 0.00031 2.21021 A58 2.11976 0.00003 0.00026 0.00002 0.00028 2.12005 A59 2.08718 -0.00002 -0.00010 -0.00002 -0.00013 2.08705 A60 2.07624 -0.00001 -0.00016 0.00000 -0.00016 2.07608 A61 2.10805 0.00001 0.00007 0.00003 0.00010 2.10815 A62 2.10127 -0.00003 -0.00006 -0.00017 -0.00023 2.10103 A63 2.07380 0.00001 -0.00001 0.00015 0.00014 2.07393 A64 2.08949 0.00004 0.00004 0.00020 0.00023 2.08973 A65 2.10042 0.00001 0.00011 0.00009 0.00020 2.10062 A66 2.09326 -0.00005 -0.00015 -0.00028 -0.00043 2.09283 A67 2.09502 -0.00009 -0.00008 -0.00040 -0.00048 2.09453 A68 2.09305 0.00003 0.00005 0.00015 0.00020 2.09325 A69 2.09511 0.00005 0.00003 0.00026 0.00029 2.09540 A70 2.09014 0.00007 -0.00000 0.00037 0.00037 2.09051 A71 2.09297 -0.00006 -0.00005 -0.00038 -0.00043 2.09254 A72 2.10008 -0.00001 0.00005 0.00001 0.00006 2.10014 A73 2.10740 -0.00002 0.00014 -0.00019 -0.00006 2.10734 A74 2.07750 -0.00001 -0.00016 -0.00005 -0.00021 2.07728 A75 2.09829 0.00004 0.00003 0.00024 0.00027 2.09856 A76 3.14085 0.00001 -0.00008 0.00067 0.00059 3.14144 A77 3.14175 0.00000 0.00003 0.00000 0.00003 3.14178 D1 0.00676 0.00013 0.00157 0.00154 0.00311 0.00987 D2 3.13582 0.00008 0.00036 0.00172 0.00208 3.13790 D3 -0.00773 -0.00013 -0.00134 -0.00178 -0.00312 -0.01086 D4 3.12236 -0.00005 -0.00095 -0.00064 -0.00159 3.12077 D5 -0.84302 0.00000 -0.00272 0.00088 -0.00184 -0.84486 D6 1.70381 -0.00009 -0.00323 -0.00049 -0.00372 1.70009 D7 2.92714 -0.00001 -0.00293 -0.00015 -0.00308 2.92406 D8 -0.00894 0.00004 0.00000 0.00103 0.00103 -0.00791 D9 3.13378 0.00000 -0.00046 0.00055 0.00009 3.13387 D10 0.00806 -0.00003 0.00077 -0.00143 -0.00066 0.00739 D11 -3.12914 0.00001 -0.00009 0.00113 0.00104 -3.12810 D12 -0.00058 0.00002 0.00119 -0.00072 0.00047 -0.00011 D13 3.12056 0.00002 0.00065 -0.00044 0.00020 3.12076 D14 0.00603 -0.00004 -0.00073 -0.00021 -0.00095 0.00508 D15 -3.13667 -0.00000 -0.00028 0.00025 -0.00003 -3.13670 D16 -0.00500 0.00000 -0.00129 0.00143 0.00014 -0.00486 D17 3.13239 -0.00003 -0.00047 -0.00102 -0.00149 3.13090 D18 -3.12329 0.00000 -0.00070 0.00114 0.00044 -3.12286 D19 0.01410 -0.00004 0.00012 -0.00131 -0.00119 0.01291 D20 -0.84559 -0.00003 0.00079 0.00062 0.00141 -0.84418 D21 -2.99372 -0.00000 0.00213 -0.00025 0.00189 -2.99183 D22 1.21585 -0.00001 0.00266 -0.00106 0.00160 1.21745 D23 2.27061 -0.00003 0.00014 0.00094 0.00108 2.27169 D24 0.12248 -0.00000 0.00149 0.00007 0.00156 0.12403 D25 -1.95114 -0.00001 0.00201 -0.00075 0.00127 -1.94987 D26 -0.00378 -0.00009 -0.00133 -0.00084 -0.00217 -0.00594 D27 -3.13364 -0.00005 -0.00020 -0.00101 -0.00121 -3.13485 D28 -0.00245 -0.00001 0.00025 -0.00059 -0.00034 -0.00279 D29 -3.13500 0.00001 0.00105 -0.00019 0.00086 -3.13414 D30 1.16203 0.00000 0.00167 -0.00155 0.00013 1.16215 D31 -1.34467 0.00004 0.00080 0.00092 0.00172 -1.34295 D32 -2.64873 0.00003 0.00180 -0.00017 0.00163 -2.64710 D33 -3.01478 -0.00002 0.00046 -0.00075 -0.00029 -3.01507 D34 0.76171 0.00001 -0.00041 0.00172 0.00130 0.76302 D35 -0.54235 0.00000 0.00059 0.00063 0.00122 -0.54113 D36 -0.91551 -0.00002 0.00020 0.00012 0.00032 -0.91519 D37 2.86098 0.00002 -0.00067 0.00259 0.00192 2.86290 D38 1.55692 0.00001 0.00033 0.00150 0.00183 1.55875 D39 -0.03764 0.00005 -0.00156 0.00258 0.00102 -0.03662 D40 -2.58784 0.00002 -0.00201 0.00270 0.00069 -2.58715 D41 2.45645 -0.00000 -0.00072 0.00000 -0.00072 2.45574 D42 -0.09375 -0.00003 -0.00117 0.00013 -0.00104 -0.09479 D43 0.07633 -0.00001 -0.00169 0.00139 -0.00030 0.07603 D44 2.66437 0.00001 -0.00041 0.00156 0.00114 2.66551 D45 -2.38580 -0.00004 -0.00247 0.00099 -0.00148 -2.38728 D46 0.20224 -0.00002 -0.00120 0.00116 -0.00004 0.20220 D47 -2.92586 0.00003 0.00207 0.00043 0.00250 -2.92336 D48 0.23245 0.00004 0.00152 0.00135 0.00287 0.23532 D49 -0.30254 0.00001 0.00212 0.00041 0.00253 -0.30002 D50 2.85576 0.00001 0.00157 0.00133 0.00289 2.85866 D51 2.24222 0.00005 0.00284 0.00073 0.00357 2.24579 D52 -0.88265 0.00005 0.00229 0.00165 0.00394 -0.87872 D53 0.10991 -0.00001 -0.00255 -0.00140 -0.00395 0.10596 D54 3.11870 0.00001 -0.00123 -0.00080 -0.00203 3.11667 D55 -2.46717 -0.00001 -0.00277 -0.00105 -0.00381 -2.47098 D56 0.54162 0.00001 -0.00145 -0.00044 -0.00189 0.53973 D57 1.27772 -0.00004 -0.00384 -0.00097 -0.00481 1.27292 D58 -1.99668 -0.00002 -0.00252 -0.00036 -0.00288 -1.99956 D59 -0.20827 -0.00001 -0.00139 -0.00035 -0.00174 -0.21001 D60 -2.55511 -0.00001 0.00011 -0.00039 -0.00028 -2.55540 D61 2.28473 0.00006 -0.00016 -0.00014 -0.00031 2.28442 D62 -0.06211 0.00006 0.00133 -0.00018 0.00115 -0.06096 D63 3.13632 0.00001 0.00098 -0.00069 0.00028 3.13661 D64 -0.19774 0.00003 0.00022 -0.00048 -0.00027 -0.19800 D65 -0.02221 0.00000 0.00154 -0.00161 -0.00008 -0.02229 D66 2.92692 0.00002 0.00078 -0.00141 -0.00063 2.92629 D67 -2.82363 0.00003 -0.00328 0.00096 -0.00232 -2.82595 D68 0.51552 -0.00002 -0.00351 -0.00061 -0.00413 0.51140 D69 0.50653 0.00000 -0.00247 0.00070 -0.00177 0.50476 D70 -2.43751 -0.00004 -0.00271 -0.00086 -0.00358 -2.44109 D71 -0.27080 -0.00001 0.00300 -0.00078 0.00222 -0.26858 D72 2.65969 0.00004 0.00334 0.00087 0.00421 2.66389 D73 2.73989 0.00002 0.00049 0.00131 0.00180 2.74169 D74 -0.26432 0.00001 -0.00087 0.00064 -0.00023 -0.26454 D75 -0.09551 0.00005 0.00413 0.00072 0.00485 -0.09066 D76 3.03288 0.00000 0.00286 0.00091 0.00377 3.03665 D77 1.23218 0.00005 0.00501 0.00022 0.00524 1.23742 D78 -1.92262 0.00001 0.00374 0.00041 0.00415 -1.91846 D79 -2.70730 0.00004 0.00294 0.00047 0.00341 -2.70389 D80 0.42109 -0.00001 0.00168 0.00065 0.00233 0.42342 D81 0.00750 0.00011 0.00093 0.00174 0.00267 0.01017 D82 3.13924 0.00008 0.00006 0.00131 0.00137 3.14061 D83 -3.12139 0.00002 0.00051 0.00047 0.00097 -3.12041 D84 0.01036 -0.00001 -0.00036 0.00003 -0.00033 0.01002 D85 -2.95715 -0.00001 0.00061 -0.00033 0.00028 -2.95687 D86 0.18480 -0.00001 0.00040 0.00012 0.00052 0.18532 D87 0.19470 0.00002 0.00152 0.00012 0.00164 0.19634 D88 -2.94653 0.00002 0.00130 0.00058 0.00188 -2.94465 D89 -3.13250 0.00001 -0.00016 0.00043 0.00027 -3.13223 D90 0.02178 0.00001 -0.00007 0.00049 0.00042 0.02220 D91 0.00873 -0.00000 0.00005 -0.00002 0.00004 0.00876 D92 -3.12017 0.00000 0.00014 0.00004 0.00018 -3.11999 D93 3.13441 -0.00001 0.00012 -0.00044 -0.00032 3.13409 D94 -0.00632 -0.00001 0.00021 -0.00059 -0.00039 -0.00671 D95 -0.00683 -0.00000 -0.00010 0.00001 -0.00009 -0.00692 D96 3.13562 -0.00000 -0.00001 -0.00015 -0.00015 3.13547 D97 -0.00469 0.00000 -0.00003 0.00007 0.00004 -0.00465 D98 -3.14002 0.00000 0.00007 -0.00003 0.00004 -3.13998 D99 3.12441 0.00000 -0.00011 0.00001 -0.00010 3.12431 D100 -0.01093 -0.00000 -0.00002 -0.00009 -0.00010 -0.01103 D101 -0.00135 -0.00000 0.00004 -0.00011 -0.00007 -0.00142 D102 -3.13934 -0.00000 0.00018 -0.00023 -0.00005 -3.13940 D103 3.13401 -0.00000 -0.00006 -0.00000 -0.00006 3.13395 D104 -0.00398 -0.00000 0.00008 -0.00013 -0.00005 -0.00403 D105 0.00321 0.00000 -0.00008 0.00009 0.00002 0.00323 D106 -3.14000 0.00000 0.00003 0.00002 0.00005 -3.13995 D107 3.14120 0.00000 -0.00022 0.00022 0.00000 3.14120 D108 -0.00201 0.00000 -0.00011 0.00014 0.00004 -0.00197 D109 0.00093 0.00000 0.00011 -0.00004 0.00006 0.00100 D110 -3.14153 0.00000 0.00002 0.00011 0.00013 -3.14140 D111 -3.13903 0.00000 -0.00000 0.00003 0.00003 -3.13900 D112 0.00169 0.00000 -0.00009 0.00019 0.00009 0.00178 Item Value Threshold Converged? Maximum Force 0.000427 0.000002 NO RMS Force 0.000069 0.000001 NO Maximum Displacement 0.022362 0.000006 NO RMS Displacement 0.005176 0.000004 NO Predicted change in Energy=-5.031890D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.666418 5.270599 7.276857 2 9 0 -1.119623 8.027712 3.896229 3 9 0 3.882832 9.710212 3.939788 4 8 0 3.116559 5.647021 4.845684 5 1 0 3.311474 5.419328 3.915013 6 7 0 5.289570 7.424194 0.938276 7 7 0 4.418549 6.013140 2.463692 8 7 0 4.985510 7.079494 3.076916 9 7 0 2.047593 7.513684 8.464744 10 7 0 -0.470287 9.385392 15.406631 11 6 0 4.624758 6.270431 1.184093 12 6 0 5.493714 7.906888 2.151332 13 6 0 4.947837 7.191637 4.524708 14 6 0 3.542303 6.942210 5.039566 15 6 0 2.430325 8.035408 4.927019 16 6 0 1.067471 7.562477 4.579954 17 6 0 0.115060 8.441527 4.218095 18 6 0 0.353687 9.862006 4.407828 19 6 0 1.640532 10.252716 4.351899 20 6 0 2.664318 9.404348 4.435607 21 6 0 3.079099 7.565532 6.290535 22 6 0 2.300364 6.892466 7.349685 23 6 0 1.018285 5.486653 8.850028 24 6 0 1.320888 6.729841 9.332029 25 6 0 0.936949 7.282628 10.645481 26 6 0 0.393788 6.471711 11.649275 27 6 0 0.027985 7.007672 12.873556 28 6 0 0.207542 8.374302 13.114333 29 6 0 0.755898 9.193328 12.121903 30 6 0 1.116357 8.647006 10.899928 31 6 0 -0.167515 8.933780 14.382447 32 1 0 4.282538 5.600788 0.408687 33 1 0 5.988724 8.832996 2.402068 34 1 0 0.845051 6.505080 4.636873 35 1 0 -0.466053 10.483993 4.761417 36 1 0 3.711321 8.345102 6.703266 37 1 0 0.449885 4.698456 9.321453 38 1 0 0.263274 5.407761 11.484186 39 1 0 -0.390560 6.373045 13.646384 40 1 0 0.895615 10.251665 12.310990 41 1 0 1.541926 9.274495 10.125950 42 1 0 5.314984 8.177758 4.796759 43 1 0 5.600053 6.429516 4.959833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.176131 0.000000 3 F 5.979857 5.277997 0.000000 4 O 2.855732 4.951201 4.232889 0.000000 5 H 3.745707 5.141851 4.328828 0.977744 0.000000 6 N 7.612018 7.084594 4.026645 4.811254 4.097965 7 N 5.593938 6.064817 4.016739 2.739180 1.919521 8 N 5.650484 6.232418 2.980121 2.945080 2.502190 9 N 2.566671 5.582723 5.354256 4.210073 5.165633 10 N 9.358967 11.608371 12.269623 11.763268 12.731404 11 C 6.846402 6.591027 4.469497 4.008810 3.147542 12 C 6.918759 6.840723 3.007573 4.244691 3.749760 13 C 4.693871 6.156954 2.796353 2.417115 2.488070 14 C 3.364328 4.921289 2.997884 1.377085 1.907110 15 C 3.708026 3.696582 2.426803 2.486348 2.940145 16 C 3.589530 2.338226 3.598450 2.817507 3.173449 17 C 4.670922 1.341373 3.985364 4.148750 4.409377 18 C 5.570962 2.407698 3.563280 5.058783 5.359921 19 C 5.777330 3.574455 2.343513 4.861575 5.132695 20 C 5.114331 4.062544 1.350617 3.806598 4.070652 21 C 2.869706 4.855468 3.282020 2.402016 3.209874 22 C 1.742884 4.991137 4.698010 2.913302 3.871621 23 C 1.715116 5.963871 7.081987 4.523631 5.442207 24 C 2.544114 6.098236 6.672513 4.952194 5.918103 25 C 3.990992 7.094860 7.716068 6.408085 7.376276 26 C 4.709597 8.051166 9.060768 7.374446 8.333019 27 C 6.084811 9.107683 10.098305 8.708466 9.672622 28 C 6.770335 9.319599 9.973199 9.179924 10.148584 29 C 6.300105 8.516921 8.774502 8.431630 9.387603 30 C 4.982905 7.378003 7.564876 7.046601 8.001592 31 C 8.201928 10.568265 11.227523 10.608382 11.576783 32 H 7.356961 6.872864 5.432846 4.587874 3.642831 33 H 7.425400 7.308186 2.751158 4.936702 4.594540 34 H 3.027887 2.593628 4.470673 2.437133 2.789835 35 H 6.168821 2.684961 4.492952 6.019843 6.374711 36 H 3.736737 5.596267 3.087030 3.329263 4.061328 37 H 2.446972 6.555940 8.115734 5.295605 6.159378 38 H 4.437257 8.145774 9.409050 7.229674 8.159904 39 H 6.783615 9.916400 11.118299 9.501543 10.455344 40 H 7.123739 8.933944 8.904699 9.047990 9.984001 41 H 4.915691 6.888232 6.628596 6.596912 7.521260 42 H 5.283417 6.499048 2.265806 3.352625 3.521429 43 H 4.710114 6.988528 3.840873 2.606352 2.711037 6 7 8 9 10 6 N 0.000000 7 N 2.253141 0.000000 8 N 2.187477 1.354474 0.000000 9 N 8.195495 6.624627 6.152118 0.000000 10 N 15.695718 14.240522 13.678624 7.617927 0.000000 11 C 1.354093 1.321399 2.089858 7.822745 15.425403 12 C 1.321429 2.199961 1.341476 7.203439 14.610210 13 C 3.610175 2.432445 1.452617 4.902960 12.352525 14 C 4.483952 2.875083 2.440017 3.780554 11.381831 15 C 4.945598 3.756405 3.296304 3.596411 10.957111 16 C 5.577371 4.255435 4.224148 4.006821 11.086237 17 C 6.210293 5.243568 5.184468 4.757058 11.243524 18 C 6.507201 5.925920 5.564843 4.984225 11.039917 19 C 5.741850 5.408947 4.783701 4.958174 11.287821 20 C 4.800447 4.297216 3.555125 4.493206 11.410060 21 C 5.792481 4.341517 3.768021 2.407047 9.950539 22 C 7.093959 5.397485 5.049905 1.301215 8.877250 23 C 9.197487 7.254258 7.183650 2.305813 7.772069 24 C 9.310621 7.568568 7.257971 1.376479 6.867390 25 C 10.639323 8.981916 8.585760 2.458156 5.391705 26 C 11.815304 10.039120 9.743647 3.736579 4.832585 27 C 13.050237 11.341579 10.979816 4.875704 3.509743 28 C 13.228231 11.693751 11.191749 5.073967 2.595454 29 C 12.196620 10.807851 10.206356 4.226641 3.511390 30 C 10.869476 9.434606 8.867184 2.842841 4.834565 31 C 14.587816 13.100337 12.562128 6.476310 1.159559 32 H 2.149276 2.100376 3.130526 8.576375 16.181808 33 H 2.148541 3.228132 2.129936 7.350451 14.530747 34 H 5.854754 4.211248 4.461706 4.137146 11.225595 35 H 7.556850 7.009094 6.644373 5.371758 10.701753 36 H 6.047649 4.890011 4.046694 2.561650 9.711674 37 H 10.056334 8.031660 8.076848 3.348451 7.735856 38 H 11.855205 9.949980 9.786541 4.090933 5.634291 39 H 13.959399 12.178246 11.879177 5.839097 3.489851 40 H 12.515593 11.284743 10.585746 4.859754 3.492722 41 H 10.093652 8.810312 8.146483 2.473007 5.652158 42 H 3.931463 3.306413 2.067026 4.956909 12.144839 43 H 4.154360 2.792855 2.084589 5.106838 12.438723 11 12 13 14 15 11 C 0.000000 12 C 2.090126 0.000000 13 C 3.480332 2.538204 0.000000 14 C 4.060501 3.616698 1.517504 0.000000 15 C 4.684035 4.135856 2.685455 1.563408 0.000000 16 C 5.084835 5.060480 3.898438 2.592445 1.483742 17 C 5.852881 5.786819 5.001197 3.829982 2.455190 18 C 6.444682 5.944253 5.315143 4.369391 2.813974 19 C 5.899085 5.019205 4.509804 3.879314 2.423013 20 C 4.923120 3.932656 3.180957 2.682862 1.473172 21 C 5.490183 4.804154 2.598100 1.472418 1.581413 22 C 6.618479 6.184611 3.883183 2.623269 2.681887 23 C 8.508086 8.411868 6.087425 4.796763 4.886717 24 C 8.804288 8.388106 6.039731 4.837874 4.726465 25 C 10.205016 9.659419 7.318427 6.191126 5.957991 26 C 11.289893 10.875657 8.486290 7.336401 7.195927 27 C 12.582424 12.068507 9.692371 8.586392 8.365102 28 C 12.894523 12.179881 9.881840 8.852875 8.490449 29 C 11.964410 11.113690 8.904858 7.936693 7.477355 30 C 10.599738 9.810554 7.579035 6.567754 6.146235 31 C 14.291811 13.516812 11.241748 10.247855 9.846876 32 H 1.080181 3.133984 4.462629 4.877746 5.456500 33 H 3.148111 1.079620 2.878038 4.064042 4.435507 34 H 5.124738 5.454636 4.161346 2.761958 2.222427 35 H 7.514500 6.998060 6.340808 5.356167 3.796314 36 H 5.966565 4.908061 2.757819 2.182790 2.211767 37 H 9.279941 9.335142 7.032517 5.738644 5.862460 38 H 11.218675 10.986596 8.576811 7.391867 7.388983 39 H 13.434012 13.004368 10.600640 9.479910 9.313870 40 H 12.392118 11.395576 9.295723 8.416119 7.860672 41 H 9.923965 9.004527 6.878404 5.942422 5.417885 42 H 4.143147 2.665258 1.086849 2.174380 2.891105 43 H 3.902912 3.175155 1.093411 2.122156 3.553468 16 17 18 19 20 16 C 0.000000 17 C 1.345644 0.000000 18 C 2.413908 1.452826 0.000000 19 C 2.760036 2.371787 1.346013 0.000000 20 C 2.441976 2.733689 2.355682 1.332244 0.000000 21 C 2.640596 3.721277 4.030664 3.612305 2.644626 22 C 3.104892 4.120922 4.611100 4.551195 3.864435 23 C 4.748157 5.567935 6.270451 6.582987 6.127387 24 C 4.831121 5.525958 5.915547 6.108561 5.738705 25 C 6.073383 6.582540 6.775080 6.994685 6.785870 26 C 7.184631 7.692873 7.995891 8.312765 8.111268 27 C 8.376884 8.773854 8.939903 9.260089 9.159328 28 C 8.615926 8.896973 8.833904 9.075359 9.078382 29 C 7.722548 7.965303 7.753442 7.891631 7.922483 30 C 6.412540 6.759564 6.648704 6.762378 6.690082 31 C 9.974695 10.180187 10.031265 10.277184 10.352793 32 H 5.619996 6.320544 7.041803 6.646019 5.770771 33 H 5.529569 6.160449 6.069232 4.972345 3.938705 34 H 1.082034 2.111419 3.400420 3.841716 3.428702 35 H 3.304524 2.191930 1.088056 2.158447 3.327313 36 H 3.480072 4.372467 4.340938 3.668254 2.713023 37 H 5.573674 6.337740 7.128479 7.547444 7.135868 38 H 7.277222 7.875391 8.362017 8.731549 8.451046 39 H 9.259631 9.665759 9.903418 10.274465 10.166587 40 H 8.187197 8.329515 7.931298 7.993874 8.115905 41 H 5.823590 6.134536 5.869754 5.857158 5.801433 42 H 4.297318 5.238667 5.253801 4.243224 2.942955 43 H 4.687452 5.889271 6.293731 5.537531 4.212241 21 22 23 24 25 21 C 0.000000 22 C 1.476903 0.000000 23 C 3.888405 2.423028 0.000000 24 C 3.611145 2.217095 1.367264 0.000000 25 C 4.861522 3.587952 2.540826 1.475852 0.000000 26 C 6.092900 4.722133 3.032511 2.509138 1.400076 27 C 7.277133 5.974122 4.413952 3.780370 2.422010 28 C 7.447427 6.309272 5.213456 4.271957 2.796251 29 C 6.484739 5.518461 4.951107 3.764489 2.421441 30 C 5.125275 4.133341 3.768228 2.485088 1.399449 31 C 8.825624 7.727686 6.625441 5.707838 4.232146 32 H 6.317011 7.333138 9.051222 9.469540 10.900161 33 H 5.019219 6.469047 8.802242 8.616050 9.791728 34 H 2.974916 3.102797 4.337957 4.724556 6.059405 35 H 4.839806 5.220274 6.625210 6.178779 6.843929 36 H 1.085257 2.125749 4.475685 3.903029 4.936299 37 H 4.931465 3.482215 1.080081 2.210267 2.944185 38 H 6.289583 4.842332 2.741360 2.738288 2.161571 39 H 8.220041 6.867263 5.076965 4.655107 3.405149 40 H 6.944695 6.154030 5.890556 4.632311 3.404527 41 H 4.471450 3.735899 4.031120 2.674777 2.145564 42 H 2.757783 4.154195 6.490967 6.214333 7.360434 43 H 3.068633 4.100447 6.084012 6.125157 7.402630 26 27 28 29 30 26 C 0.000000 27 C 1.385615 0.000000 28 C 2.408513 1.399247 0.000000 29 C 2.785983 2.423207 1.398720 0.000000 30 C 2.411542 2.786965 2.409129 1.386225 0.000000 31 C 3.721165 2.454560 1.435895 2.455629 3.722701 32 H 11.926094 13.245887 13.628332 12.749234 11.374107 33 H 11.062993 12.186643 12.181342 11.044795 9.797356 34 H 7.026986 8.292354 8.704466 7.953634 6.624750 35 H 8.017501 8.839439 8.641512 7.572036 6.599990 36 H 6.243287 7.309457 7.306101 6.230220 4.943375 37 H 2.926830 4.257689 5.287392 5.304718 4.304278 38 H 1.084564 2.132000 3.385388 3.870385 3.400267 39 H 2.147878 1.084065 2.155420 3.404763 3.871010 40 H 3.870109 3.404812 2.154830 1.084136 2.148197 41 H 3.390330 3.870380 3.394313 2.146685 1.083464 42 H 8.607307 9.723996 9.762512 8.687599 7.422758 43 H 8.476769 9.695835 9.967811 9.077431 7.765663 31 32 33 34 35 31 C 0.000000 32 H 15.039209 0.000000 33 H 13.469926 4.163149 0.000000 34 H 10.094557 5.523733 6.072143 0.000000 35 H 9.749692 8.083383 7.067989 4.191211 0.000000 36 H 8.623325 6.890521 4.891309 3.983863 5.078985 37 H 6.628183 9.743759 9.780135 5.036401 7.423295 38 H 4.584573 11.783821 11.269333 6.959042 8.455511 39 H 2.673744 14.059547 13.159836 9.094804 9.790212 40 H 2.675443 13.219937 11.231167 8.539995 7.674906 41 H 4.599570 10.743942 8.923412 6.187509 5.854322 42 H 11.068639 5.192485 2.572510 4.775323 6.224176 43 H 11.327923 4.809945 3.531281 4.766556 7.299027 36 37 38 39 40 36 H 0.000000 37 H 5.548864 0.000000 38 H 6.585909 2.283714 0.000000 39 H 8.301887 4.713345 2.456496 0.000000 40 H 6.558182 6.322510 4.954479 4.298979 0.000000 41 H 4.157501 4.772830 4.293180 4.954430 2.479310 42 H 2.496899 7.499839 8.826909 10.682981 8.960780 43 H 3.205673 6.967390 8.490723 10.552100 9.527858 41 42 43 41 H 0.000000 42 H 6.621108 0.000000 43 H 7.158985 1.778822 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): 0.3236806 0.0641698 0.0618352 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 2862.0213872669 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 = 2861.9872994846 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.006502 -0.003069 0.002364 Rot= 1.000000 0.000054 0.000039 -0.000155 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= 36729003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 928 277. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1863 691. Error on total polarization charges = 0.00562 SCF Done: E(RwB97XD) = -1754.30474196 A.U. after 10 cycles NFock= 10 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 -0.000035330 0.000110244 -0.000007119 2 9 0.000139449 0.000067784 0.000010197 3 9 0.000195888 0.000026344 -0.000019152 4 8 -0.000068454 -0.000039628 0.000168330 5 1 0.000026418 0.000049729 -0.000045550 6 7 0.000022560 -0.000071921 0.000226420 7 7 0.000057423 -0.000053377 -0.000218961 8 7 0.000041739 0.000206668 0.000125766 9 7 0.000026002 0.000007697 -0.000143647 10 7 -0.000008182 -0.000015135 0.000007826 11 6 -0.000119358 -0.000109361 -0.000147814 12 6 0.000027143 0.000131339 -0.000142466 13 6 0.000110644 -0.000041507 -0.000034052 14 6 -0.000054563 0.000054878 0.000087477 15 6 -0.000063731 0.000040596 -0.000036399 16 6 0.000212642 -0.000044765 0.000046288 17 6 -0.000291190 0.000018871 -0.000061082 18 6 0.000014239 -0.000108230 0.000069058 19 6 0.000077163 0.000057415 -0.000099318 20 6 -0.000274524 -0.000082758 0.000096788 21 6 0.000065537 -0.000070635 -0.000069894 22 6 0.000048917 0.000125069 0.000002854 23 6 -0.000013428 -0.000140309 0.000098721 24 6 -0.000096397 -0.000063358 0.000016572 25 6 -0.000017366 -0.000107377 -0.000007687 26 6 -0.000040411 -0.000043386 0.000090789 27 6 0.000001520 -0.000133525 -0.000073257 28 6 -0.000019395 0.000052190 0.000078739 29 6 0.000055209 0.000005647 -0.000126429 30 6 0.000001853 0.000206146 0.000077215 31 6 0.000033363 -0.000002443 -0.000094690 32 1 0.000006214 0.000005414 0.000028217 33 1 -0.000017020 -0.000027346 0.000011858 34 1 -0.000005769 0.000018098 0.000053554 35 1 -0.000024953 -0.000010947 -0.000010307 36 1 0.000013296 -0.000046757 -0.000026801 37 1 0.000013542 0.000030404 0.000030421 38 1 0.000005559 0.000024859 0.000010042 39 1 0.000008179 -0.000009621 -0.000023088 40 1 0.000002930 0.000000554 -0.000013341 41 1 -0.000017772 -0.000007491 0.000046094 42 1 0.000033301 -0.000041014 -0.000004425 43 1 -0.000072887 0.000030945 0.000022250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291190 RMS 0.000084988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000215389 RMS 0.000051499 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= -4.30D-06 DEPred=-5.03D-06 R= 8.54D-01 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 3.4676D-01 6.3988D-02 Trust test= 8.54D-01 RLast= 2.13D-02 DXMaxT set to 2.06D-01 ITU= 1 1 1 -1 0 0 Eigenvalues --- 0.00497 0.00987 0.01088 0.01100 0.01134 Eigenvalues --- 0.01452 0.01580 0.01612 0.01613 0.01654 Eigenvalues --- 0.01670 0.01787 0.01843 0.01871 0.01992 Eigenvalues --- 0.02097 0.02105 0.02121 0.02153 0.02158 Eigenvalues --- 0.02187 0.02188 0.02212 0.02213 0.02217 Eigenvalues --- 0.02231 0.02268 0.02382 0.02427 0.02491 Eigenvalues --- 0.02522 0.02555 0.02558 0.02597 0.02760 Eigenvalues --- 0.02851 0.04007 0.04540 0.05199 0.05489 Eigenvalues --- 0.06445 0.09165 0.09261 0.11041 0.12407 Eigenvalues --- 0.12868 0.15743 0.15829 0.15988 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16037 Eigenvalues --- 0.16555 0.17484 0.17814 0.20406 0.20753 Eigenvalues --- 0.21963 0.22373 0.22927 0.23225 0.23292 Eigenvalues --- 0.23816 0.24060 0.24231 0.24477 0.24606 Eigenvalues --- 0.24931 0.24984 0.24999 0.25000 0.25793 Eigenvalues --- 0.26647 0.29698 0.30379 0.30552 0.31573 Eigenvalues --- 0.32525 0.33300 0.33820 0.34470 0.34903 Eigenvalues --- 0.34948 0.35076 0.35221 0.35314 0.35348 Eigenvalues --- 0.35392 0.35396 0.35433 0.35641 0.35719 Eigenvalues --- 0.35892 0.35909 0.36142 0.36305 0.40357 Eigenvalues --- 0.41930 0.42528 0.43674 0.45740 0.46167 Eigenvalues --- 0.46786 0.47462 0.47945 0.48898 0.49116 Eigenvalues --- 0.49939 0.50411 0.51296 0.52700 0.54307 Eigenvalues --- 0.54657 0.56350 0.57190 0.57989 0.61452 Eigenvalues --- 0.62694 0.64893 1.28217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.62997284D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07522 0.31019 -0.18714 -0.05779 -0.15908 RFO-DIIS coefs: 0.01860 Iteration 1 RMS(Cart)= 0.00228064 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29357 0.00000 -0.00012 0.00002 -0.00010 3.29348 R2 3.24110 0.00001 0.00005 -0.00003 0.00003 3.24113 R3 2.53483 -0.00015 0.00019 -0.00021 -0.00001 2.53481 R4 2.55230 0.00019 -0.00002 0.00022 0.00020 2.55250 R5 1.84767 0.00004 0.00041 -0.00024 0.00017 1.84784 R6 2.60231 -0.00001 -0.00029 0.00004 -0.00025 2.60206 R7 2.55887 -0.00000 -0.00020 0.00013 -0.00008 2.55879 R8 2.49714 -0.00004 -0.00017 0.00014 -0.00003 2.49711 R9 2.55958 0.00022 -0.00042 0.00054 0.00012 2.55971 R10 2.49708 -0.00006 0.00014 -0.00014 -0.00000 2.49708 R11 2.53502 0.00005 0.00010 -0.00006 0.00004 2.53506 R12 2.74505 0.00011 -0.00003 0.00013 0.00010 2.74515 R13 2.45894 -0.00007 0.00002 -0.00007 -0.00005 2.45889 R14 2.60117 0.00016 -0.00037 0.00043 0.00006 2.60123 R15 2.19125 0.00000 -0.00003 0.00002 -0.00002 2.19123 R16 2.04125 -0.00002 0.00005 -0.00005 0.00001 2.04125 R17 2.04019 -0.00003 0.00010 -0.00010 0.00000 2.04019 R18 2.86767 0.00013 0.00003 0.00015 0.00017 2.86784 R19 2.05385 -0.00003 0.00008 -0.00010 -0.00003 2.05382 R20 2.06625 -0.00006 0.00023 -0.00023 -0.00000 2.06625 R21 2.95441 -0.00001 0.00115 -0.00050 0.00065 2.95506 R22 2.78247 -0.00008 -0.00017 -0.00017 -0.00034 2.78212 R23 2.80387 -0.00010 -0.00030 -0.00016 -0.00046 2.80341 R24 2.78389 -0.00007 -0.00049 0.00002 -0.00047 2.78342 R25 2.98844 -0.00005 0.00071 -0.00019 0.00051 2.98895 R26 2.54290 0.00011 0.00002 0.00013 0.00014 2.54304 R27 2.04475 -0.00001 0.00003 -0.00004 -0.00001 2.04474 R28 2.74544 -0.00005 -0.00055 0.00004 -0.00051 2.74493 R29 2.54360 0.00007 0.00052 -0.00007 0.00045 2.54405 R30 2.05613 0.00001 0.00011 -0.00003 0.00008 2.05621 R31 2.51758 -0.00002 0.00054 -0.00017 0.00037 2.51795 R32 2.79094 -0.00002 -0.00003 -0.00000 -0.00004 2.79091 R33 2.05084 -0.00004 0.00014 -0.00015 -0.00001 2.05083 R34 2.58375 -0.00003 0.00008 -0.00008 -0.00000 2.58375 R35 2.04106 -0.00002 0.00009 -0.00007 0.00002 2.04108 R36 2.78896 -0.00004 0.00006 -0.00011 -0.00004 2.78891 R37 2.64576 0.00002 -0.00009 0.00008 -0.00001 2.64575 R38 2.64458 0.00014 -0.00026 0.00033 0.00007 2.64465 R39 2.61843 -0.00013 0.00020 -0.00029 -0.00009 2.61834 R40 2.04953 -0.00003 0.00014 -0.00012 0.00002 2.04955 R41 2.64419 0.00010 -0.00018 0.00024 0.00006 2.64426 R42 2.04859 -0.00001 0.00010 -0.00008 0.00002 2.04860 R43 2.64320 0.00005 -0.00012 0.00013 0.00002 2.64321 R44 2.71345 -0.00009 0.00021 -0.00025 -0.00004 2.71341 R45 2.61959 -0.00015 0.00024 -0.00033 -0.00009 2.61950 R46 2.04872 -0.00000 0.00007 -0.00004 0.00003 2.04875 R47 2.04745 -0.00004 0.00014 -0.00016 -0.00002 2.04743 A1 1.55270 0.00011 -0.00042 0.00056 0.00014 1.55284 A2 1.86649 -0.00011 0.00031 -0.00077 -0.00045 1.86604 A3 1.79306 0.00017 -0.00081 0.00109 0.00027 1.79334 A4 1.79241 0.00010 -0.00058 0.00078 0.00020 1.79261 A5 1.90898 -0.00010 0.00008 -0.00019 -0.00011 1.90887 A6 2.09573 0.00008 0.00019 -0.00004 0.00015 2.09588 A7 2.27824 0.00002 -0.00027 0.00024 -0.00003 2.27821 A8 1.95048 0.00001 -0.00007 0.00009 0.00002 1.95050 A9 2.00239 -0.00013 0.00087 -0.00114 -0.00027 2.00212 A10 2.15730 0.00008 -0.00054 0.00069 0.00015 2.15745 A11 2.12350 0.00005 -0.00033 0.00045 0.00012 2.12362 A12 1.92790 -0.00004 0.00044 -0.00054 -0.00010 1.92780 A13 2.21102 0.00004 -0.00046 0.00049 0.00003 2.21105 A14 2.14425 0.00000 0.00001 0.00006 0.00007 2.14432 A15 1.92782 0.00014 0.00034 -0.00017 0.00016 1.92798 A16 1.88679 -0.00008 -0.00037 0.00028 -0.00009 1.88670 A17 1.90429 0.00002 -0.00010 0.00025 0.00015 1.90444 A18 1.95745 -0.00001 -0.00040 0.00039 -0.00002 1.95743 A19 1.87853 -0.00008 0.00043 -0.00057 -0.00014 1.87839 A20 1.90848 0.00001 0.00012 -0.00017 -0.00005 1.90843 A21 1.97488 0.00004 0.00019 -0.00011 0.00008 1.97496 A22 2.01266 -0.00006 0.00061 -0.00068 -0.00007 2.01260 A23 2.00481 -0.00008 -0.00009 0.00004 -0.00004 2.00476 A24 2.11696 0.00003 -0.00071 0.00037 -0.00034 2.11662 A25 2.10603 0.00004 -0.00014 0.00040 0.00026 2.10630 A26 2.03450 -0.00003 -0.00027 -0.00020 -0.00046 2.03404 A27 2.16616 0.00002 0.00002 0.00004 0.00006 2.16622 A28 1.94342 0.00002 0.00043 0.00002 0.00045 1.94387 A29 2.07579 -0.00006 0.00005 -0.00022 -0.00017 2.07562 A30 2.09272 0.00005 -0.00027 0.00030 0.00003 2.09275 A31 2.09993 0.00002 -0.00038 0.00022 -0.00017 2.09977 A32 2.08058 -0.00002 0.00038 -0.00022 0.00016 2.08074 A33 2.10254 -0.00000 0.00000 -0.00000 0.00001 2.10255 A34 2.11119 0.00006 -0.00038 0.00034 -0.00004 2.11115 A35 2.07619 -0.00000 -0.00015 0.00005 -0.00011 2.07609 A36 2.07984 -0.00005 0.00043 -0.00028 0.00015 2.07999 A37 2.02129 0.00004 0.00113 -0.00018 0.00094 2.02224 A38 2.06873 -0.00004 -0.00043 0.00003 -0.00039 2.06834 A39 2.17469 0.00000 -0.00065 0.00032 -0.00034 2.17435 A40 2.14985 -0.00006 -0.00161 0.00034 -0.00128 2.14857 A41 2.06712 -0.00006 -0.00037 -0.00000 -0.00038 2.06675 A42 2.12472 0.00003 -0.00064 0.00021 -0.00044 2.12428 A43 2.08362 0.00004 0.00111 -0.00015 0.00096 2.08458 A44 2.19227 -0.00004 0.00025 -0.00029 -0.00004 2.19223 A45 2.03078 -0.00000 0.00014 -0.00020 -0.00006 2.03073 A46 2.13818 -0.00006 -0.00015 -0.00033 -0.00048 2.13769 A47 1.93207 0.00002 -0.00068 0.00054 -0.00014 1.93193 A48 1.94099 0.00005 -0.00000 0.00031 0.00030 1.94129 A49 1.99261 -0.00006 0.00036 -0.00043 -0.00007 1.99254 A50 2.19679 -0.00008 0.00005 -0.00019 -0.00013 2.19666 A51 2.09371 0.00014 -0.00041 0.00062 0.00020 2.09391 A52 1.93292 -0.00010 0.00038 -0.00053 -0.00016 1.93276 A53 2.10283 0.00009 -0.00033 0.00049 0.00016 2.10299 A54 2.24738 0.00001 -0.00005 0.00004 -0.00001 2.24737 A55 1.99600 0.00005 -0.00024 0.00032 0.00008 1.99608 A56 2.07692 0.00003 -0.00008 0.00013 0.00005 2.07697 A57 2.21021 -0.00008 0.00032 -0.00045 -0.00013 2.21009 A58 2.12005 -0.00006 0.00024 -0.00033 -0.00009 2.11996 A59 2.08705 0.00002 -0.00008 0.00010 0.00001 2.08707 A60 2.07608 0.00004 -0.00016 0.00023 0.00007 2.07615 A61 2.10815 -0.00002 0.00008 -0.00012 -0.00004 2.10811 A62 2.10103 0.00002 -0.00013 0.00013 0.00000 2.10103 A63 2.07393 0.00001 0.00005 -0.00001 0.00004 2.07397 A64 2.08973 -0.00002 0.00012 -0.00012 -0.00000 2.08972 A65 2.10062 -0.00001 0.00013 -0.00014 -0.00001 2.10060 A66 2.09283 0.00003 -0.00025 0.00027 0.00002 2.09284 A67 2.09453 0.00004 -0.00025 0.00027 0.00002 2.09455 A68 2.09325 -0.00001 0.00011 -0.00011 0.00000 2.09325 A69 2.09540 -0.00003 0.00014 -0.00016 -0.00002 2.09538 A70 2.09051 -0.00002 0.00017 -0.00016 0.00001 2.09051 A71 2.09254 0.00002 -0.00022 0.00023 0.00001 2.09255 A72 2.10014 -0.00000 0.00005 -0.00007 -0.00001 2.10012 A73 2.10734 -0.00003 0.00004 -0.00010 -0.00006 2.10729 A74 2.07728 0.00004 -0.00018 0.00026 0.00007 2.07736 A75 2.09856 -0.00001 0.00014 -0.00016 -0.00002 2.09854 A76 3.14144 -0.00004 -0.00006 -0.00115 -0.00121 3.14023 A77 3.14178 -0.00000 0.00001 -0.00008 -0.00007 3.14171 D1 0.00987 -0.00005 -0.00057 -0.00023 -0.00081 0.00906 D2 3.13790 -0.00004 -0.00035 -0.00045 -0.00080 3.13710 D3 -0.01086 0.00005 0.00065 0.00020 0.00085 -0.01001 D4 3.12077 0.00002 -0.00008 0.00036 0.00028 3.12106 D5 -0.84486 -0.00001 -0.00141 0.00043 -0.00098 -0.84584 D6 1.70009 0.00002 -0.00155 -0.00005 -0.00159 1.69849 D7 2.92406 -0.00003 -0.00131 -0.00017 -0.00148 2.92258 D8 -0.00791 -0.00003 -0.00016 -0.00033 -0.00050 -0.00840 D9 3.13387 -0.00000 -0.00011 0.00014 0.00003 3.13390 D10 0.00739 0.00002 0.00030 0.00007 0.00037 0.00777 D11 -3.12810 0.00000 0.00056 -0.00036 0.00019 -3.12790 D12 -0.00011 -0.00001 0.00023 -0.00037 -0.00015 -0.00025 D13 3.12076 0.00001 -0.00005 0.00029 0.00024 3.12100 D14 0.00508 0.00003 -0.00004 0.00044 0.00040 0.00548 D15 -3.13670 -0.00001 -0.00009 -0.00002 -0.00011 -3.13681 D16 -0.00486 -0.00001 -0.00035 0.00020 -0.00015 -0.00502 D17 3.13090 0.00001 -0.00060 0.00061 0.00002 3.13092 D18 -3.12286 -0.00003 -0.00004 -0.00056 -0.00060 -3.12345 D19 0.01291 -0.00001 -0.00029 -0.00014 -0.00043 0.01248 D20 -0.84418 -0.00001 0.00092 -0.00092 -0.00001 -0.84419 D21 -2.99183 -0.00004 0.00145 -0.00148 -0.00003 -2.99186 D22 1.21745 -0.00002 0.00158 -0.00157 0.00000 1.21745 D23 2.27169 0.00000 0.00058 -0.00010 0.00047 2.27216 D24 0.12403 -0.00002 0.00111 -0.00065 0.00045 0.12449 D25 -1.94987 -0.00000 0.00123 -0.00075 0.00048 -1.94939 D26 -0.00594 0.00003 0.00033 0.00020 0.00053 -0.00542 D27 -3.13485 0.00003 0.00011 0.00040 0.00052 -3.13433 D28 -0.00279 0.00000 0.00020 -0.00004 0.00016 -0.00263 D29 -3.13414 -0.00001 0.00026 -0.00043 -0.00018 -3.13432 D30 1.16215 0.00005 0.00143 -0.00057 0.00086 1.16301 D31 -1.34295 0.00006 0.00104 0.00035 0.00140 -1.34155 D32 -2.64710 0.00002 0.00135 -0.00009 0.00127 -2.64583 D33 -3.01507 0.00004 0.00092 -0.00007 0.00084 -3.01423 D34 0.76302 0.00004 0.00053 0.00085 0.00138 0.76440 D35 -0.54113 0.00001 0.00084 0.00041 0.00125 -0.53988 D36 -0.91519 -0.00001 0.00110 -0.00043 0.00068 -0.91451 D37 2.86290 -0.00000 0.00072 0.00050 0.00121 2.86411 D38 1.55875 -0.00004 0.00103 0.00006 0.00109 1.55983 D39 -0.03662 -0.00001 -0.00041 0.00049 0.00008 -0.03654 D40 -2.58715 -0.00003 -0.00090 0.00075 -0.00015 -2.58730 D41 2.45574 0.00002 -0.00017 -0.00025 -0.00042 2.45531 D42 -0.09479 0.00000 -0.00066 0.00001 -0.00065 -0.09544 D43 0.07603 -0.00002 -0.00084 0.00038 -0.00046 0.07557 D44 2.66551 -0.00000 -0.00002 0.00010 0.00007 2.66559 D45 -2.38728 -0.00003 -0.00086 -0.00006 -0.00092 -2.38820 D46 0.20220 -0.00002 -0.00004 -0.00034 -0.00038 0.20182 D47 -2.92336 -0.00000 0.00113 0.00039 0.00152 -2.92184 D48 0.23532 0.00000 0.00109 0.00068 0.00176 0.23708 D49 -0.30002 0.00001 0.00145 0.00018 0.00163 -0.29838 D50 2.85866 0.00002 0.00141 0.00047 0.00188 2.86054 D51 2.24579 0.00005 0.00168 0.00046 0.00214 2.24793 D52 -0.87872 0.00005 0.00164 0.00074 0.00238 -0.87633 D53 0.10596 -0.00003 -0.00152 -0.00126 -0.00278 0.10318 D54 3.11667 -0.00001 -0.00077 -0.00081 -0.00157 3.11510 D55 -2.47098 -0.00003 -0.00179 -0.00095 -0.00273 -2.47371 D56 0.53973 -0.00002 -0.00104 -0.00049 -0.00153 0.53820 D57 1.27292 -0.00002 -0.00214 -0.00102 -0.00317 1.26975 D58 -1.99956 -0.00001 -0.00139 -0.00057 -0.00196 -2.00152 D59 -0.21001 0.00001 -0.00102 0.00020 -0.00081 -0.21083 D60 -2.55540 -0.00002 0.00001 -0.00060 -0.00059 -2.55599 D61 2.28442 0.00003 -0.00052 0.00038 -0.00013 2.28429 D62 -0.06096 -0.00000 0.00051 -0.00042 0.00009 -0.06087 D63 3.13661 -0.00001 0.00059 -0.00089 -0.00030 3.13631 D64 -0.19800 0.00000 -0.00004 -0.00026 -0.00031 -0.19831 D65 -0.02229 -0.00002 0.00063 -0.00118 -0.00055 -0.02283 D66 2.92629 -0.00000 -0.00000 -0.00055 -0.00055 2.92574 D67 -2.82595 0.00002 -0.00197 0.00115 -0.00083 -2.82677 D68 0.51140 -0.00000 -0.00213 0.00023 -0.00190 0.50949 D69 0.50476 -0.00000 -0.00132 0.00050 -0.00083 0.50393 D70 -2.44109 -0.00003 -0.00148 -0.00042 -0.00190 -2.44299 D71 -0.26858 -0.00003 0.00166 -0.00086 0.00081 -0.26777 D72 2.66389 -0.00001 0.00188 0.00009 0.00196 2.66586 D73 2.74169 0.00003 0.00042 0.00128 0.00170 2.74339 D74 -0.26454 0.00003 -0.00039 0.00083 0.00044 -0.26410 D75 -0.09066 0.00001 0.00192 -0.00000 0.00191 -0.08874 D76 3.03665 0.00002 0.00216 -0.00024 0.00193 3.03858 D77 1.23742 -0.00002 0.00240 -0.00051 0.00189 1.23931 D78 -1.91846 -0.00001 0.00264 -0.00074 0.00190 -1.91656 D79 -2.70389 0.00001 0.00110 0.00039 0.00149 -2.70240 D80 0.42342 0.00001 0.00134 0.00016 0.00150 0.42492 D81 0.01017 -0.00004 -0.00062 -0.00014 -0.00077 0.00940 D82 3.14061 -0.00002 -0.00069 0.00029 -0.00040 3.14021 D83 -3.12041 -0.00001 0.00018 -0.00032 -0.00014 -3.12055 D84 0.01002 0.00001 0.00012 0.00011 0.00023 0.01025 D85 -2.95687 0.00001 0.00061 0.00021 0.00082 -2.95605 D86 0.18532 0.00001 0.00054 0.00034 0.00088 0.18620 D87 0.19634 -0.00001 0.00068 -0.00025 0.00044 0.19678 D88 -2.94465 -0.00000 0.00061 -0.00011 0.00050 -2.94415 D89 -3.13223 0.00000 -0.00001 0.00013 0.00012 -3.13212 D90 0.02220 0.00000 0.00009 0.00005 0.00014 0.02234 D91 0.00876 0.00000 0.00006 -0.00001 0.00005 0.00882 D92 -3.11999 0.00000 0.00016 -0.00008 0.00008 -3.11991 D93 3.13409 -0.00000 -0.00001 -0.00009 -0.00010 3.13399 D94 -0.00671 -0.00000 -0.00000 -0.00011 -0.00011 -0.00682 D95 -0.00692 -0.00000 -0.00008 0.00004 -0.00004 -0.00696 D96 3.13547 -0.00000 -0.00007 0.00002 -0.00005 3.13542 D97 -0.00465 -0.00000 -0.00002 0.00000 -0.00002 -0.00466 D98 -3.13998 -0.00000 0.00004 -0.00006 -0.00002 -3.14000 D99 3.12431 -0.00000 -0.00012 0.00008 -0.00004 3.12426 D100 -0.01103 -0.00000 -0.00006 0.00002 -0.00004 -0.01107 D101 -0.00142 -0.00000 -0.00001 -0.00003 -0.00004 -0.00145 D102 -3.13940 -0.00000 0.00007 -0.00012 -0.00006 -3.13945 D103 3.13395 -0.00000 -0.00007 0.00003 -0.00004 3.13391 D104 -0.00403 -0.00000 0.00001 -0.00007 -0.00005 -0.00409 D105 0.00323 0.00000 -0.00001 0.00006 0.00005 0.00328 D106 -3.13995 -0.00000 0.00004 -0.00003 0.00001 -3.13994 D107 3.14120 0.00000 -0.00009 0.00016 0.00007 3.14128 D108 -0.00197 0.00000 -0.00004 0.00006 0.00003 -0.00195 D109 0.00100 -0.00000 0.00005 -0.00007 -0.00002 0.00098 D110 -3.14140 -0.00000 0.00004 -0.00005 -0.00000 -3.14140 D111 -3.13900 0.00000 0.00001 0.00002 0.00003 -3.13897 D112 0.00178 0.00000 -0.00000 0.00005 0.00004 0.00183 Item Value Threshold Converged? Maximum Force 0.000215 0.000002 NO RMS Force 0.000051 0.000001 NO Maximum Displacement 0.008888 0.000006 NO RMS Displacement 0.002281 0.000004 NO Predicted change in Energy=-1.512557D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.668593 5.269741 7.278192 2 9 0 -1.118269 8.028365 3.897034 3 9 0 3.885554 9.709702 3.943835 4 8 0 3.116216 5.646384 4.846332 5 1 0 3.309376 5.419531 3.914996 6 7 0 5.287272 7.425852 0.937401 7 7 0 4.415820 6.014291 2.461766 8 7 0 4.984231 7.079466 3.075839 9 7 0 2.048125 7.513513 8.465047 10 7 0 -0.474193 9.385224 15.405574 11 6 0 4.621183 6.272667 1.182252 12 6 0 5.492613 7.907313 2.150727 13 6 0 4.948115 7.189994 4.523849 14 6 0 3.542897 6.941138 5.040111 15 6 0 2.431299 8.035272 4.928148 16 6 0 1.068420 7.562629 4.581818 17 6 0 0.116571 8.441868 4.218663 18 6 0 0.355777 9.862211 4.406620 19 6 0 1.642779 10.253370 4.351687 20 6 0 2.665817 9.403950 4.436997 21 6 0 3.080858 7.564480 6.291289 22 6 0 2.301825 6.891858 7.350474 23 6 0 1.020556 5.485711 8.851430 24 6 0 1.321793 6.729553 9.332592 25 6 0 0.937090 7.282667 10.645659 26 6 0 0.395214 6.471536 11.649970 27 6 0 0.028527 7.007741 12.873824 28 6 0 0.205899 8.374856 13.113662 29 6 0 0.753021 9.194084 12.120704 30 6 0 1.114374 8.647541 10.899145 31 6 0 -0.170149 8.934626 14.381329 32 1 0 4.277835 5.604133 0.406384 33 1 0 5.988723 8.832690 2.401989 34 1 0 0.845216 6.505495 4.640458 35 1 0 -0.464545 10.485022 4.757533 36 1 0 3.713818 8.343614 6.703704 37 1 0 0.452798 4.697298 9.323295 38 1 0 0.266456 5.407252 11.485589 39 1 0 -0.389033 6.372964 13.647076 40 1 0 0.891046 10.252785 12.309075 41 1 0 1.538990 9.275196 10.124790 42 1 0 5.316367 8.175507 4.796549 43 1 0 5.600123 6.426907 4.957589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.177725 0.000000 3 F 5.978805 5.278951 0.000000 4 O 2.855069 4.950339 4.232840 0.000000 5 H 3.745089 5.139102 4.328785 0.977834 0.000000 6 N 7.612442 7.081907 4.027335 4.812455 4.099204 7 N 5.594601 6.061569 4.016686 2.740525 1.920894 8 N 5.650515 6.230190 2.979706 2.945819 2.502940 9 N 2.566550 5.581923 5.351706 4.209761 5.165121 10 N 9.358582 11.606135 12.267198 11.762974 12.730887 11 C 6.847199 6.587399 4.469977 4.010316 3.149059 12 C 6.918873 6.838713 3.007736 4.245627 3.750764 13 C 4.693510 6.156035 2.795421 2.417143 2.488113 14 C 3.363865 4.920889 2.997362 1.376951 1.906752 15 C 3.708448 3.696305 2.426406 2.486482 2.939320 16 C 3.589982 2.338257 3.599054 2.816989 3.171656 17 C 4.672460 1.341365 3.985996 4.148080 4.406897 18 C 5.573167 2.407381 3.563251 5.058316 5.357504 19 C 5.779417 3.575016 2.343493 4.862100 5.131691 20 C 5.114540 4.062400 1.350723 3.806536 4.069674 21 C 2.869546 4.855956 3.280252 2.401717 3.209329 22 C 1.742834 4.991486 4.696129 2.912931 3.871099 23 C 1.715130 5.965374 7.080593 4.523098 5.441641 24 C 2.543990 6.098041 6.670297 4.951742 5.917516 25 C 3.990839 7.093976 7.713520 6.407668 7.375692 26 C 4.709379 8.051233 9.058295 7.373888 8.332399 27 C 6.084535 9.107117 10.095641 8.707913 9.671969 28 C 6.770076 9.317709 9.970326 9.179502 10.147954 29 C 6.299894 8.514069 8.771535 8.431332 9.387004 30 C 4.982769 7.375475 7.562008 7.046337 8.001026 31 C 8.201641 10.566016 11.224561 10.607965 11.576144 32 H 7.358105 6.868732 5.433520 4.589584 3.644496 33 H 7.425327 7.306944 2.751319 4.937475 4.595405 34 H 3.026991 2.593663 4.471675 2.436779 2.788852 35 H 6.172776 2.683837 4.492949 6.020145 6.372719 36 H 3.736532 5.596949 3.084245 3.328965 4.060877 37 H 2.447100 6.558092 8.114592 5.295070 6.158844 38 H 4.437013 8.147016 9.406753 7.228973 8.159252 39 H 6.783333 9.916423 11.115701 9.500936 10.454695 40 H 7.123559 8.930163 8.901644 9.047809 9.983447 41 H 4.915647 6.884805 6.625659 6.596820 7.520768 42 H 5.282829 6.498870 2.264531 3.352552 3.521442 43 H 4.709687 6.987577 3.839815 2.606029 2.710965 6 7 8 9 10 6 N 0.000000 7 N 2.252914 0.000000 8 N 2.187403 1.354538 0.000000 9 N 8.195439 6.625181 6.152453 0.000000 10 N 15.695911 14.241403 13.679666 7.618156 0.000000 11 C 1.354054 1.321397 2.090072 7.823007 15.425749 12 C 1.321412 2.199946 1.341497 7.203486 14.610885 13 C 3.610161 2.432653 1.452671 4.903841 12.354448 14 C 4.484419 2.875569 2.440275 3.780496 11.382152 15 C 4.945103 3.755760 3.295766 3.595651 10.956308 16 C 5.576665 4.254063 4.223149 4.005209 11.084006 17 C 6.207666 5.240549 5.182306 4.756524 11.242148 18 C 6.503151 5.922237 5.562124 4.985103 11.040532 19 C 5.738862 5.406602 4.781920 4.958917 11.288209 20 C 4.799174 4.295792 3.554014 4.492269 11.409193 21 C 5.792374 4.341710 3.767915 2.407148 9.951064 22 C 7.094050 5.398014 5.050049 1.301189 8.877375 23 C 9.197873 7.254999 7.183886 2.305899 7.771568 24 C 9.310698 7.569204 7.258295 1.376512 6.867259 25 C 10.639307 8.982563 8.586199 2.458202 5.391591 26 C 11.815332 10.039792 9.743940 3.736517 4.832184 27 C 13.050188 11.342232 10.980194 4.875643 3.509260 28 C 13.228087 11.694382 11.192336 5.073985 2.595424 29 C 12.196407 10.808435 10.207072 4.226753 3.511831 30 C 10.869312 9.435195 8.867850 2.843016 4.834834 31 C 14.587633 13.100971 12.562776 6.476318 1.159551 32 H 2.149326 2.100444 3.130750 8.576677 16.181907 33 H 2.148544 3.228153 2.129994 7.350457 14.531614 34 H 5.855899 4.211554 4.461941 4.134074 11.221470 35 H 7.552174 7.005422 6.641917 5.374852 10.704691 36 H 6.047172 4.890049 4.046408 2.562408 9.713235 37 H 10.056857 8.032471 8.077086 3.348540 7.734990 38 H 11.855278 9.950633 9.786603 4.090764 5.633746 39 H 13.959400 12.178933 11.879485 5.839008 3.489022 40 H 12.515323 11.285315 10.586631 4.859937 3.493544 41 H 10.093453 8.810878 8.147307 2.473356 5.652583 42 H 3.931393 3.306516 2.066993 4.957572 12.146827 43 H 4.154236 2.793198 2.084740 5.108783 12.442240 11 12 13 14 15 11 C 0.000000 12 C 2.090311 0.000000 13 C 3.480609 2.538253 0.000000 14 C 4.061112 3.617102 1.517594 0.000000 15 C 4.683387 4.135467 2.685576 1.563751 0.000000 16 C 5.083619 5.059891 3.897980 2.592165 1.483501 17 C 5.849509 5.784802 5.000414 3.829710 2.454924 18 C 6.440114 5.941192 5.314513 4.369406 2.813803 19 C 5.895948 5.016915 4.509896 3.880111 2.423640 20 C 4.921560 3.931632 3.180885 2.682994 1.472924 21 C 5.490322 4.803993 2.598217 1.472237 1.581684 22 C 6.618896 6.184629 3.883496 2.623064 2.681757 23 C 8.508825 8.412067 6.087549 4.796522 4.886982 24 C 8.804702 8.388209 6.040384 4.837713 4.725995 25 C 10.205328 9.659547 7.319390 6.191045 5.957265 26 C 11.290327 10.875686 8.486854 7.336121 7.195401 27 C 12.582754 12.068566 9.693175 8.586169 8.364383 28 C 12.894669 12.180061 9.883188 8.852871 8.489426 29 C 11.964409 11.113953 8.906593 7.936874 7.476117 30 C 10.599799 9.810797 7.580661 6.567939 6.145077 31 C 14.291904 13.517022 11.243233 10.247881 9.845760 32 H 1.080184 3.134175 4.462930 4.878436 5.455867 33 H 3.148276 1.079621 2.878126 4.064446 4.435383 34 H 5.125556 5.455470 4.161239 2.761700 2.222306 35 H 7.509407 6.994838 6.341033 5.357103 3.796879 36 H 5.966453 4.907552 2.757915 2.182589 2.211906 37 H 9.280830 9.335398 7.032502 5.738397 5.862922 38 H 11.219240 10.986477 8.576825 7.391350 7.388712 39 H 13.434439 13.004385 10.601224 9.479596 9.313283 40 H 12.391991 11.395950 9.297862 8.416481 7.859250 41 H 9.923914 9.004883 6.880461 5.942847 5.416521 42 H 4.143334 2.665213 1.086835 2.174439 2.891471 43 H 3.903240 3.175158 1.093410 2.122126 3.553752 16 17 18 19 20 16 C 0.000000 17 C 1.345719 0.000000 18 C 2.413842 1.452557 0.000000 19 C 2.760967 2.372455 1.346252 0.000000 20 C 2.441948 2.733482 2.355251 1.332441 0.000000 21 C 2.640492 3.721906 4.032073 3.613899 2.644675 22 C 3.104299 4.121420 4.612632 4.552673 3.864122 23 C 4.748206 5.569432 6.273119 6.585243 6.127536 24 C 4.829914 5.526016 5.917088 6.109807 5.738088 25 C 6.071720 6.582042 6.776251 6.995510 6.784970 26 C 7.183485 7.693124 7.997771 8.314062 8.110589 27 C 8.375359 8.773613 8.941400 9.261034 9.158448 28 C 8.613711 8.895700 8.834436 9.075552 9.077155 29 C 7.719840 7.963237 7.753147 7.891223 7.920996 30 C 6.409974 6.757718 6.648592 6.762183 6.688683 31 C 9.972304 10.178644 10.031542 10.277136 10.351459 32 H 5.618746 6.316829 7.036736 6.642615 5.769146 33 H 5.529385 6.159157 6.067004 4.970602 3.938185 34 H 1.082031 2.111487 3.400261 3.842664 3.428851 35 H 3.304730 2.191473 1.088100 2.158515 3.327255 36 H 3.480009 4.373244 4.342715 3.669927 2.713039 37 H 5.574111 6.339726 7.131580 7.550026 7.136241 38 H 7.276733 7.876520 8.364595 8.733367 8.450632 39 H 9.258421 9.665969 9.905332 10.275703 10.165851 40 H 8.184063 8.326703 7.930186 7.992817 8.114181 41 H 5.820554 6.131887 5.868734 5.856306 5.799767 42 H 4.297299 5.238585 5.253995 4.243898 2.943428 43 H 4.686939 5.888584 6.293492 5.538006 4.212357 21 22 23 24 25 21 C 0.000000 22 C 1.476883 0.000000 23 C 3.888502 2.423173 0.000000 24 C 3.611224 2.217116 1.367262 0.000000 25 C 4.861656 3.587963 2.540723 1.475830 0.000000 26 C 6.092838 4.722023 3.032281 2.509055 1.400072 27 C 7.277118 5.974003 4.413656 3.780244 2.421939 28 C 7.447609 6.309242 5.213200 4.271853 2.796168 29 C 6.485100 5.518527 4.950935 3.764436 2.421396 30 C 5.125663 4.133465 3.768170 2.485113 1.399488 31 C 8.825820 7.727644 6.625148 5.707712 4.232042 32 H 6.317264 7.333705 9.052220 9.470056 10.900496 33 H 5.019033 6.468968 8.802286 8.616072 9.791817 34 H 2.974018 3.100833 4.336241 4.721594 6.055978 35 H 4.842712 5.223693 6.630130 6.182695 6.847605 36 H 1.085253 2.125942 4.475935 3.903592 4.937088 37 H 4.931581 3.482387 1.080093 2.210272 2.944031 38 H 6.289296 4.842103 2.741098 2.738177 2.161576 39 H 8.219943 6.867108 5.076651 4.654981 3.405094 40 H 6.945215 6.154174 5.890423 4.632294 3.404508 41 H 4.472095 3.736181 4.031180 2.674892 2.145638 42 H 2.757735 4.154245 6.490844 6.214748 7.361204 43 H 3.069124 4.101322 6.084429 6.126692 7.404751 26 27 28 29 30 26 C 0.000000 27 C 1.385567 0.000000 28 C 2.408498 1.399281 0.000000 29 C 2.786016 2.423257 1.398729 0.000000 30 C 2.411623 2.786999 2.409101 1.386179 0.000000 31 C 3.721125 2.454573 1.435874 2.455603 3.722637 32 H 11.926666 13.246275 13.628371 12.749014 11.373999 33 H 11.062891 12.186620 12.181569 11.045208 9.797716 34 H 7.024023 8.289002 8.700484 7.949282 6.620571 35 H 8.022028 8.843573 8.644489 7.573987 6.602175 36 H 6.243665 7.310014 7.307122 6.231654 4.944817 37 H 2.926543 4.257277 5.286991 5.304406 4.304115 38 H 1.084574 2.131988 3.385404 3.870428 3.400346 39 H 2.147834 1.084074 2.155469 3.404823 3.871053 40 H 3.870157 3.404878 2.154856 1.084151 2.148159 41 H 3.390414 3.870406 3.394275 2.146625 1.083456 42 H 8.607592 9.724572 9.763759 8.689354 7.424368 43 H 8.478268 9.697774 9.970641 9.080852 7.768864 31 32 33 34 35 31 C 0.000000 32 H 15.039144 0.000000 33 H 13.470215 4.163311 0.000000 34 H 10.090402 5.524736 6.073076 0.000000 35 H 9.752326 8.077484 7.065653 4.191160 0.000000 36 H 8.624409 6.890508 4.890720 3.983031 5.082512 37 H 6.627724 9.744977 9.780206 5.035130 7.428692 38 H 4.584572 11.784681 11.268974 6.956789 8.460783 39 H 2.673789 14.060110 13.159712 9.091760 9.794830 40 H 2.675429 13.219469 11.231800 8.535336 7.675763 41 H 4.599486 10.743621 8.923990 6.183078 5.855363 42 H 11.070056 5.192693 2.572522 4.775405 6.225297 43 H 11.331000 4.810288 3.531274 4.766118 7.299898 36 37 38 39 40 36 H 0.000000 37 H 5.549066 0.000000 38 H 6.585814 2.283478 0.000000 39 H 8.302245 4.712920 2.456479 0.000000 40 H 6.559966 6.322213 4.954537 4.299054 0.000000 41 H 4.159513 4.772772 4.293263 4.954465 2.479236 42 H 2.496730 7.499578 8.826556 10.683285 8.963068 43 H 3.206372 6.967488 8.491318 10.553676 9.531898 41 42 43 41 H 0.000000 42 H 6.623296 0.000000 43 H 7.162786 1.778778 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): 0.3238198 0.0641748 0.0618350 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 2862.0840829428 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 = 2862.0499936670 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.001040 0.000261 -0.000137 Rot= 1.000000 -0.000011 0.000028 -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= 36666048. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 1934. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3320 2671. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1199 250. Error on total polarization charges = 0.00562 SCF Done: E(RwB97XD) = -1754.30474345 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002532 0.000014448 0.000016542 2 9 0.000130662 0.000052509 0.000015683 3 9 0.000149151 0.000022970 -0.000015315 4 8 -0.000026011 -0.000084548 -0.000039639 5 1 0.000008029 0.000011111 0.000032050 6 7 0.000007537 0.000036186 0.000124533 7 7 -0.000034201 -0.000083766 -0.000084174 8 7 0.000011829 0.000144769 0.000087519 9 7 0.000035741 0.000016528 -0.000088941 10 7 0.000001373 0.000034528 0.000013327 11 6 -0.000024823 -0.000082937 -0.000020292 12 6 0.000036568 0.000072533 -0.000148981 13 6 0.000092383 -0.000052970 -0.000037328 14 6 -0.000007773 0.000154472 0.000065728 15 6 -0.000049602 -0.000044894 0.000041575 16 6 0.000149651 0.000002828 0.000036341 17 6 -0.000250528 -0.000037760 -0.000087753 18 6 0.000009783 -0.000001517 0.000066452 19 6 0.000064200 -0.000048622 -0.000106563 20 6 -0.000214840 0.000017923 0.000076196 21 6 0.000039877 -0.000011170 -0.000085665 22 6 0.000003291 0.000102806 0.000013609 23 6 -0.000041336 -0.000086820 0.000032709 24 6 -0.000042663 -0.000056328 0.000029609 25 6 -0.000009554 -0.000071901 -0.000016186 26 6 -0.000028986 -0.000045557 0.000060316 27 6 -0.000012389 -0.000100539 -0.000019713 28 6 -0.000000697 0.000080042 0.000048465 29 6 0.000041605 0.000018274 -0.000094041 30 6 0.000004285 0.000152477 0.000052244 31 6 0.000003710 -0.000095952 -0.000071107 32 1 0.000003187 0.000012972 0.000033205 33 1 -0.000016690 -0.000029566 0.000010140 34 1 -0.000004475 0.000020699 0.000037518 35 1 -0.000007599 -0.000021595 0.000009614 36 1 -0.000000134 -0.000037071 -0.000017426 37 1 0.000012699 0.000037827 0.000011858 38 1 0.000005188 0.000033007 0.000012829 39 1 0.000010599 -0.000000965 -0.000023837 40 1 0.000001287 -0.000009605 -0.000011898 41 1 -0.000015604 -0.000011445 0.000036301 42 1 0.000031815 -0.000045622 -0.000000244 43 1 -0.000069080 0.000022238 0.000004741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250528 RMS 0.000063455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146321 RMS 0.000033057 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= -1.49D-06 DEPred=-1.51D-06 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 3.4676D-01 3.4045D-02 Trust test= 9.86D-01 RLast= 1.13D-02 DXMaxT set to 2.06D-01 ITU= 1 1 1 1 -1 0 0 Eigenvalues --- 0.00318 0.01002 0.01073 0.01089 0.01146 Eigenvalues --- 0.01453 0.01583 0.01612 0.01646 0.01660 Eigenvalues --- 0.01786 0.01818 0.01868 0.01930 0.02095 Eigenvalues --- 0.02104 0.02110 0.02117 0.02153 0.02158 Eigenvalues --- 0.02187 0.02188 0.02212 0.02213 0.02217 Eigenvalues --- 0.02243 0.02305 0.02382 0.02443 0.02494 Eigenvalues --- 0.02522 0.02554 0.02562 0.02704 0.02756 Eigenvalues --- 0.02935 0.04523 0.04577 0.05271 0.05580 Eigenvalues --- 0.06451 0.09167 0.09216 0.11012 0.12634 Eigenvalues --- 0.12833 0.15736 0.15874 0.15987 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16008 0.16139 Eigenvalues --- 0.16867 0.17414 0.17786 0.20426 0.20817 Eigenvalues --- 0.21964 0.22600 0.22930 0.23231 0.23407 Eigenvalues --- 0.23855 0.24173 0.24284 0.24507 0.24616 Eigenvalues --- 0.24929 0.24983 0.24999 0.25079 0.25904 Eigenvalues --- 0.26641 0.30161 0.30484 0.30566 0.31924 Eigenvalues --- 0.32164 0.33304 0.33894 0.34459 0.34935 Eigenvalues --- 0.34982 0.35082 0.35206 0.35313 0.35355 Eigenvalues --- 0.35389 0.35420 0.35450 0.35603 0.35739 Eigenvalues --- 0.35905 0.35961 0.36332 0.36613 0.40326 Eigenvalues --- 0.41940 0.42519 0.44197 0.45794 0.46188 Eigenvalues --- 0.46777 0.47812 0.47944 0.48705 0.49353 Eigenvalues --- 0.50195 0.51054 0.52319 0.52745 0.54215 Eigenvalues --- 0.54369 0.56341 0.57697 0.58425 0.60635 Eigenvalues --- 0.62670 0.64329 1.28319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.50579661D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.65160 -0.35872 -0.14240 -0.15906 0.02473 RFO-DIIS coefs: -0.04070 0.02456 Iteration 1 RMS(Cart)= 0.00342664 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000475 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29348 0.00004 -0.00017 0.00015 -0.00002 3.29346 R2 3.24113 -0.00000 0.00012 -0.00008 0.00004 3.24117 R3 2.53481 -0.00014 -0.00003 -0.00016 -0.00019 2.53462 R4 2.55250 0.00015 0.00030 0.00010 0.00040 2.55290 R5 1.84784 -0.00003 0.00066 -0.00043 0.00024 1.84807 R6 2.60206 0.00008 -0.00038 0.00025 -0.00013 2.60193 R7 2.55879 0.00005 -0.00026 0.00021 -0.00005 2.55874 R8 2.49711 -0.00007 -0.00021 0.00001 -0.00020 2.49691 R9 2.55971 0.00011 0.00003 0.00016 0.00019 2.55989 R10 2.49708 -0.00005 0.00008 -0.00012 -0.00004 2.49704 R11 2.53506 0.00005 0.00017 -0.00001 0.00016 2.53522 R12 2.74515 -0.00001 -0.00006 0.00003 -0.00003 2.74512 R13 2.45889 -0.00004 -0.00010 0.00000 -0.00010 2.45879 R14 2.60123 0.00011 -0.00020 0.00031 0.00011 2.60134 R15 2.19123 0.00002 -0.00006 0.00005 -0.00001 2.19122 R16 2.04125 -0.00003 0.00012 -0.00016 -0.00003 2.04122 R17 2.04019 -0.00003 0.00014 -0.00017 -0.00003 2.04016 R18 2.86784 0.00004 0.00009 0.00009 0.00019 2.86802 R19 2.05382 -0.00003 0.00007 -0.00013 -0.00006 2.05376 R20 2.06625 -0.00005 0.00025 -0.00029 -0.00004 2.06620 R21 2.95506 -0.00001 0.00105 -0.00034 0.00071 2.95577 R22 2.78212 -0.00004 -0.00031 -0.00011 -0.00041 2.78171 R23 2.80341 -0.00007 -0.00048 -0.00009 -0.00057 2.80284 R24 2.78342 -0.00002 -0.00054 0.00006 -0.00048 2.78295 R25 2.98895 -0.00006 0.00087 -0.00036 0.00051 2.98946 R26 2.54304 0.00007 0.00016 0.00007 0.00022 2.54326 R27 2.04474 -0.00002 0.00007 -0.00009 -0.00003 2.04472 R28 2.74493 -0.00001 -0.00073 0.00015 -0.00058 2.74436 R29 2.54405 0.00003 0.00057 -0.00006 0.00050 2.54455 R30 2.05621 -0.00000 0.00020 -0.00010 0.00010 2.05631 R31 2.51795 -0.00006 0.00049 -0.00016 0.00033 2.51828 R32 2.79091 0.00001 -0.00003 0.00003 -0.00000 2.79090 R33 2.05083 -0.00003 0.00015 -0.00018 -0.00003 2.05080 R34 2.58375 -0.00001 0.00003 -0.00003 0.00000 2.58375 R35 2.04108 -0.00003 0.00016 -0.00016 -0.00001 2.04107 R36 2.78891 -0.00002 -0.00004 -0.00002 -0.00006 2.78886 R37 2.64575 0.00003 -0.00011 0.00012 0.00001 2.64577 R38 2.64465 0.00010 -0.00012 0.00027 0.00016 2.64481 R39 2.61834 -0.00008 0.00004 -0.00018 -0.00015 2.61820 R40 2.04955 -0.00004 0.00020 -0.00020 -0.00001 2.04954 R41 2.64426 0.00007 -0.00007 0.00018 0.00011 2.64436 R42 2.04860 -0.00002 0.00015 -0.00014 0.00001 2.04861 R43 2.64321 0.00005 -0.00007 0.00013 0.00006 2.64328 R44 2.71341 -0.00008 0.00013 -0.00025 -0.00012 2.71329 R45 2.61950 -0.00010 0.00008 -0.00024 -0.00016 2.61933 R46 2.04875 -0.00001 0.00014 -0.00011 0.00003 2.04878 R47 2.04743 -0.00004 0.00012 -0.00017 -0.00005 2.04739 A1 1.55284 0.00006 -0.00016 0.00030 0.00014 1.55297 A2 1.86604 -0.00001 -0.00021 -0.00010 -0.00031 1.86573 A3 1.79334 0.00007 0.00007 0.00016 0.00023 1.79357 A4 1.79261 -0.00000 0.00005 -0.00003 0.00002 1.79263 A5 1.90887 -0.00001 -0.00020 0.00015 -0.00004 1.90883 A6 2.09588 -0.00005 0.00024 -0.00040 -0.00015 2.09573 A7 2.27821 0.00007 -0.00005 0.00025 0.00021 2.27841 A8 1.95050 -0.00000 0.00005 -0.00003 0.00001 1.95051 A9 2.00212 -0.00002 -0.00001 -0.00009 -0.00010 2.00202 A10 2.15745 0.00003 -0.00009 0.00019 0.00010 2.15754 A11 2.12362 -0.00000 0.00011 -0.00011 0.00000 2.12362 A12 1.92780 -0.00003 0.00008 -0.00019 -0.00011 1.92769 A13 2.21105 0.00003 -0.00024 0.00030 0.00006 2.21111 A14 2.14432 -0.00000 0.00016 -0.00011 0.00005 2.14437 A15 1.92798 -0.00004 0.00008 -0.00027 -0.00020 1.92778 A16 1.88670 -0.00000 -0.00026 0.00031 0.00004 1.88674 A17 1.90444 0.00005 0.00005 0.00017 0.00022 1.90466 A18 1.95743 0.00005 -0.00017 0.00047 0.00031 1.95774 A19 1.87839 -0.00003 0.00021 -0.00056 -0.00035 1.87804 A20 1.90843 -0.00001 0.00010 -0.00012 -0.00002 1.90841 A21 1.97496 -0.00004 -0.00005 -0.00021 -0.00025 1.97470 A22 2.01260 -0.00003 0.00023 -0.00035 -0.00012 2.01248 A23 2.00476 -0.00001 0.00015 -0.00004 0.00010 2.00487 A24 2.11662 0.00006 -0.00053 0.00038 -0.00015 2.11648 A25 2.10630 0.00005 0.00013 0.00037 0.00050 2.10680 A26 2.03404 -0.00001 -0.00056 -0.00009 -0.00065 2.03339 A27 2.16622 0.00001 -0.00002 0.00001 -0.00001 2.16621 A28 1.94387 0.00000 0.00064 -0.00009 0.00055 1.94442 A29 2.07562 -0.00002 -0.00019 0.00003 -0.00015 2.07546 A30 2.09275 0.00003 -0.00002 0.00015 0.00013 2.09289 A31 2.09977 0.00003 -0.00040 0.00035 -0.00005 2.09972 A32 2.08074 -0.00002 0.00043 -0.00029 0.00014 2.08088 A33 2.10255 -0.00002 -0.00004 -0.00006 -0.00010 2.10245 A34 2.11115 0.00004 -0.00018 0.00020 0.00003 2.11118 A35 2.07609 0.00002 -0.00017 0.00010 -0.00007 2.07602 A36 2.07999 -0.00006 0.00029 -0.00028 -0.00000 2.07999 A37 2.02224 0.00001 0.00146 -0.00038 0.00108 2.02331 A38 2.06834 -0.00002 -0.00058 0.00006 -0.00052 2.06782 A39 2.17435 0.00001 -0.00065 0.00030 -0.00035 2.17400 A40 2.14857 0.00000 -0.00190 0.00052 -0.00138 2.14720 A41 2.06675 -0.00004 -0.00047 -0.00006 -0.00053 2.06622 A42 2.12428 0.00003 -0.00069 0.00021 -0.00047 2.12381 A43 2.08458 0.00001 0.00131 -0.00017 0.00114 2.08572 A44 2.19223 -0.00002 0.00014 -0.00019 -0.00005 2.19218 A45 2.03073 0.00000 0.00014 -0.00019 -0.00005 2.03068 A46 2.13769 -0.00005 -0.00040 -0.00015 -0.00055 2.13715 A47 1.93193 0.00003 -0.00050 0.00036 -0.00014 1.93179 A48 1.94129 0.00002 0.00014 0.00019 0.00033 1.94162 A49 1.99254 -0.00003 0.00014 -0.00021 -0.00007 1.99247 A50 2.19666 -0.00004 -0.00001 -0.00018 -0.00019 2.19647 A51 2.09391 0.00007 -0.00013 0.00038 0.00025 2.09416 A52 1.93276 -0.00005 0.00010 -0.00027 -0.00017 1.93259 A53 2.10299 0.00006 0.00003 0.00026 0.00029 2.10328 A54 2.24737 -0.00001 -0.00013 0.00001 -0.00012 2.24726 A55 1.99608 0.00003 -0.00012 0.00023 0.00010 1.99618 A56 2.07697 0.00002 -0.00003 0.00007 0.00005 2.07702 A57 2.21009 -0.00005 0.00015 -0.00030 -0.00015 2.20994 A58 2.11996 -0.00004 0.00014 -0.00024 -0.00010 2.11986 A59 2.08707 0.00001 -0.00006 0.00008 0.00001 2.08708 A60 2.07615 0.00002 -0.00007 0.00016 0.00008 2.07624 A61 2.10811 -0.00001 0.00005 -0.00008 -0.00003 2.10808 A62 2.10103 0.00001 -0.00014 0.00014 0.00000 2.10104 A63 2.07397 -0.00000 0.00009 -0.00007 0.00003 2.07400 A64 2.08972 -0.00002 0.00014 -0.00016 -0.00002 2.08971 A65 2.10060 -0.00001 0.00011 -0.00012 -0.00001 2.10059 A66 2.09284 0.00002 -0.00025 0.00028 0.00003 2.09287 A67 2.09455 0.00003 -0.00028 0.00031 0.00002 2.09457 A68 2.09325 -0.00003 0.00013 -0.00020 -0.00007 2.09318 A69 2.09538 -0.00000 0.00016 -0.00011 0.00005 2.09543 A70 2.09051 -0.00002 0.00023 -0.00020 0.00003 2.09054 A71 2.09255 0.00002 -0.00026 0.00025 -0.00000 2.09254 A72 2.10012 -0.00000 0.00003 -0.00006 -0.00002 2.10010 A73 2.10729 -0.00002 -0.00005 -0.00003 -0.00009 2.10720 A74 2.07736 0.00002 -0.00011 0.00019 0.00009 2.07744 A75 2.09854 -0.00001 0.00016 -0.00016 0.00000 2.09854 A76 3.14023 0.00006 -0.00067 0.00379 0.00312 3.14335 A77 3.14171 0.00000 -0.00003 0.00006 0.00002 3.14173 D1 0.00906 -0.00001 -0.00021 -0.00022 -0.00043 0.00863 D2 3.13710 -0.00001 -0.00018 -0.00055 -0.00073 3.13638 D3 -0.01001 0.00000 0.00025 0.00023 0.00048 -0.00953 D4 3.12106 0.00000 -0.00017 0.00021 0.00004 3.12110 D5 -0.84584 0.00001 -0.00144 0.00073 -0.00071 -0.84655 D6 1.69849 0.00002 -0.00214 0.00061 -0.00153 1.69697 D7 2.92258 -0.00001 -0.00182 0.00043 -0.00139 2.92119 D8 -0.00840 0.00000 -0.00015 0.00018 0.00003 -0.00837 D9 3.13390 -0.00000 0.00004 -0.00011 -0.00007 3.13383 D10 0.00777 -0.00000 0.00015 -0.00012 0.00003 0.00780 D11 -3.12790 -0.00000 0.00080 -0.00064 0.00016 -3.12774 D12 -0.00025 0.00000 0.00002 0.00008 0.00010 -0.00015 D13 3.12100 0.00001 0.00013 0.00038 0.00051 3.12151 D14 0.00548 -0.00001 0.00008 -0.00017 -0.00008 0.00540 D15 -3.13681 0.00000 -0.00010 0.00012 0.00002 -3.13679 D16 -0.00502 0.00000 -0.00011 0.00002 -0.00009 -0.00510 D17 3.13092 0.00000 -0.00073 0.00052 -0.00021 3.13071 D18 -3.12345 -0.00000 -0.00024 -0.00030 -0.00054 -3.12400 D19 0.01248 -0.00000 -0.00086 0.00020 -0.00067 0.01182 D20 -0.84419 0.00001 0.00032 -0.00047 -0.00015 -0.84434 D21 -2.99186 -0.00002 0.00065 -0.00109 -0.00043 -2.99229 D22 1.21745 -0.00003 0.00065 -0.00121 -0.00056 1.21689 D23 2.27216 0.00002 0.00046 -0.00011 0.00035 2.27251 D24 0.12449 -0.00001 0.00079 -0.00073 0.00007 0.12455 D25 -1.94939 -0.00002 0.00079 -0.00085 -0.00006 -1.94945 D26 -0.00542 0.00000 0.00011 0.00015 0.00026 -0.00516 D27 -3.13433 0.00001 0.00008 0.00046 0.00054 -3.13379 D28 -0.00263 -0.00000 0.00008 0.00004 0.00012 -0.00251 D29 -3.13432 -0.00000 0.00011 -0.00017 -0.00007 -3.13439 D30 1.16301 0.00001 0.00223 -0.00068 0.00155 1.16456 D31 -1.34155 0.00003 0.00267 -0.00027 0.00241 -1.33914 D32 -2.64583 0.00000 0.00263 -0.00054 0.00208 -2.64375 D33 -3.01423 0.00001 0.00184 -0.00017 0.00167 -3.01255 D34 0.76440 0.00003 0.00228 0.00025 0.00253 0.76693 D35 -0.53988 -0.00000 0.00223 -0.00003 0.00221 -0.53767 D36 -0.91451 0.00000 0.00200 -0.00039 0.00161 -0.91290 D37 2.86411 0.00002 0.00244 0.00003 0.00247 2.86658 D38 1.55983 -0.00001 0.00240 -0.00025 0.00214 1.56198 D39 -0.03654 0.00001 0.00020 -0.00005 0.00016 -0.03639 D40 -2.58730 0.00002 -0.00011 0.00031 0.00020 -2.58710 D41 2.45531 -0.00001 -0.00035 -0.00042 -0.00077 2.45455 D42 -0.09544 -0.00001 -0.00066 -0.00007 -0.00073 -0.09617 D43 0.07557 -0.00001 -0.00065 0.00026 -0.00040 0.07517 D44 2.66559 -0.00001 0.00028 -0.00010 0.00018 2.66577 D45 -2.38820 0.00001 -0.00099 0.00017 -0.00082 -2.38902 D46 0.20182 0.00001 -0.00005 -0.00019 -0.00024 0.20158 D47 -2.92184 0.00001 0.00195 0.00054 0.00249 -2.91935 D48 0.23708 0.00001 0.00230 0.00054 0.00284 0.23992 D49 -0.29838 0.00001 0.00206 0.00026 0.00233 -0.29606 D50 2.86054 0.00001 0.00241 0.00026 0.00267 2.86321 D51 2.24793 0.00002 0.00275 0.00046 0.00321 2.25114 D52 -0.87633 0.00003 0.00310 0.00046 0.00356 -0.87278 D53 0.10318 -0.00002 -0.00305 -0.00092 -0.00397 0.09921 D54 3.11510 -0.00002 -0.00181 -0.00099 -0.00280 3.11230 D55 -2.47371 -0.00002 -0.00301 -0.00058 -0.00359 -2.47730 D56 0.53820 -0.00002 -0.00177 -0.00065 -0.00242 0.53578 D57 1.26975 -0.00001 -0.00364 -0.00074 -0.00438 1.26537 D58 -2.00152 -0.00001 -0.00240 -0.00080 -0.00321 -2.00473 D59 -0.21083 0.00000 -0.00121 0.00011 -0.00110 -0.21192 D60 -2.55599 -0.00001 -0.00036 -0.00048 -0.00084 -2.55682 D61 2.28429 0.00001 -0.00024 0.00024 0.00000 2.28429 D62 -0.06087 -0.00000 0.00061 -0.00035 0.00026 -0.06061 D63 3.13631 -0.00001 0.00011 -0.00049 -0.00038 3.13593 D64 -0.19831 -0.00000 -0.00028 -0.00036 -0.00064 -0.19895 D65 -0.02283 -0.00001 -0.00023 -0.00050 -0.00073 -0.02356 D66 2.92574 -0.00001 -0.00062 -0.00037 -0.00099 2.92475 D67 -2.82677 0.00002 -0.00166 0.00076 -0.00090 -2.82768 D68 0.50949 0.00000 -0.00276 0.00084 -0.00192 0.50757 D69 0.50393 0.00001 -0.00127 0.00062 -0.00066 0.50327 D70 -2.44299 -0.00001 -0.00237 0.00070 -0.00168 -2.44467 D71 -0.26777 -0.00003 0.00142 -0.00105 0.00037 -0.26740 D72 2.66586 -0.00002 0.00263 -0.00117 0.00145 2.66731 D73 2.74339 0.00002 0.00151 0.00094 0.00245 2.74584 D74 -0.26410 0.00003 0.00021 0.00103 0.00124 -0.26286 D75 -0.08874 0.00001 0.00285 -0.00001 0.00284 -0.08590 D76 3.03858 0.00001 0.00289 -0.00035 0.00253 3.04111 D77 1.23931 -0.00000 0.00306 -0.00023 0.00283 1.24214 D78 -1.91656 -0.00000 0.00310 -0.00058 0.00252 -1.91404 D79 -2.70240 0.00001 0.00196 0.00042 0.00238 -2.70001 D80 0.42492 0.00001 0.00199 0.00008 0.00207 0.42699 D81 0.00940 -0.00000 -0.00024 -0.00020 -0.00045 0.00896 D82 3.14021 -0.00000 -0.00027 0.00003 -0.00024 3.13997 D83 -3.12055 -0.00000 0.00022 -0.00019 0.00003 -3.12052 D84 0.01025 0.00000 0.00019 0.00004 0.00024 0.01049 D85 -2.95605 0.00001 0.00081 0.00025 0.00106 -2.95499 D86 0.18620 0.00001 0.00091 0.00022 0.00112 0.18733 D87 0.19678 0.00000 0.00083 0.00001 0.00084 0.19762 D88 -2.94415 0.00000 0.00093 -0.00003 0.00091 -2.94324 D89 -3.13212 0.00000 0.00017 -0.00001 0.00017 -3.13195 D90 0.02234 0.00000 0.00028 -0.00005 0.00023 0.02257 D91 0.00882 0.00000 0.00007 0.00003 0.00010 0.00892 D92 -3.11991 0.00000 0.00018 -0.00002 0.00017 -3.11974 D93 3.13399 -0.00000 -0.00018 0.00003 -0.00015 3.13384 D94 -0.00682 -0.00000 -0.00022 0.00005 -0.00017 -0.00699 D95 -0.00696 -0.00000 -0.00008 -0.00000 -0.00008 -0.00704 D96 3.13542 -0.00000 -0.00013 0.00002 -0.00011 3.13531 D97 -0.00466 -0.00000 -0.00000 -0.00002 -0.00002 -0.00469 D98 -3.14000 -0.00000 0.00001 -0.00003 -0.00002 -3.14001 D99 3.12426 -0.00000 -0.00011 0.00002 -0.00009 3.12417 D100 -0.01107 -0.00000 -0.00010 0.00001 -0.00008 -0.01115 D101 -0.00145 -0.00000 -0.00006 -0.00001 -0.00007 -0.00152 D102 -3.13945 -0.00000 -0.00004 -0.00006 -0.00010 -3.13956 D103 3.13391 -0.00000 -0.00007 -0.00000 -0.00008 3.13383 D104 -0.00409 -0.00000 -0.00006 -0.00005 -0.00011 -0.00420 D105 0.00328 0.00000 0.00005 0.00004 0.00009 0.00337 D106 -3.13994 0.00000 0.00004 -0.00001 0.00003 -3.13991 D107 3.14128 0.00000 0.00003 0.00009 0.00012 3.14140 D108 -0.00195 0.00000 0.00003 0.00004 0.00006 -0.00189 D109 0.00098 -0.00000 0.00002 -0.00003 -0.00001 0.00097 D110 -3.14140 -0.00000 0.00007 -0.00005 0.00001 -3.14139 D111 -3.13897 0.00000 0.00003 0.00002 0.00005 -3.13892 D112 0.00183 0.00000 0.00007 -0.00001 0.00007 0.00190 Item Value Threshold Converged? Maximum Force 0.000146 0.000002 NO RMS Force 0.000033 0.000001 NO Maximum Displacement 0.015804 0.000006 NO RMS Displacement 0.003426 0.000004 NO Predicted change in Energy=-1.141710D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.672373 5.268149 7.280205 2 9 0 -1.115937 8.028880 3.897492 3 9 0 3.889684 9.709058 3.949483 4 8 0 3.116108 5.645593 4.846912 5 1 0 3.307455 5.419655 3.914849 6 7 0 5.282575 7.428995 0.936401 7 7 0 4.411169 6.016432 2.459699 8 7 0 4.982256 7.079787 3.074660 9 7 0 2.049138 7.513019 8.465639 10 7 0 -0.478613 9.389349 15.402311 11 6 0 4.615063 6.276466 1.180306 12 6 0 5.490536 7.908342 2.150004 13 6 0 4.948881 7.187575 4.522924 14 6 0 3.544013 6.939829 5.040957 15 6 0 2.432935 8.035123 4.929903 16 6 0 1.070081 7.562819 4.584309 17 6 0 0.118933 8.442089 4.218961 18 6 0 0.358820 9.862306 4.404615 19 6 0 1.646012 10.253928 4.350912 20 6 0 2.668193 9.403483 4.438979 21 6 0 3.083448 7.563079 6.292467 22 6 0 2.304101 6.890878 7.351686 23 6 0 1.023728 5.484206 8.853204 24 6 0 1.323239 6.728827 9.333432 25 6 0 0.937299 7.282352 10.645927 26 6 0 0.397024 6.470925 11.650870 27 6 0 0.028944 7.007428 12.874089 28 6 0 0.203297 8.375206 13.112687 29 6 0 0.748917 9.194718 12.119093 30 6 0 1.111678 8.647917 10.898165 31 6 0 -0.174349 8.935251 14.379687 32 1 0 4.269472 5.609724 0.403917 33 1 0 5.988343 8.832622 2.401882 34 1 0 0.845856 6.506057 4.645455 35 1 0 -0.462184 10.486060 4.752409 36 1 0 3.717334 8.341600 6.704579 37 1 0 0.456614 4.695622 9.325551 38 1 0 0.270713 5.406205 11.487451 39 1 0 -0.387377 6.372442 13.647842 40 1 0 0.884617 10.253901 12.306534 41 1 0 1.535134 9.275781 10.123380 42 1 0 5.319390 8.171845 4.796918 43 1 0 5.600088 6.422473 4.954253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.180642 0.000000 3 F 5.977613 5.280336 0.000000 4 O 2.854427 4.948905 4.232676 0.000000 5 H 3.744605 5.135636 4.328876 0.977958 0.000000 6 N 7.612271 7.075937 4.027095 4.813128 4.099964 7 N 5.594481 6.055254 4.015831 2.741075 1.921403 8 N 5.650130 6.226218 2.978607 2.946235 2.503381 9 N 2.566447 5.581378 5.348445 4.209619 5.164806 10 N 9.358400 11.602496 12.261791 11.762406 12.730065 11 C 6.847255 6.580153 4.469587 4.011093 3.149872 12 C 6.918667 6.834745 3.007230 4.246322 3.751544 13 C 4.692793 6.154752 2.794389 2.416968 2.487885 14 C 3.363300 4.920232 2.996570 1.376882 1.906569 15 C 3.709248 3.695998 2.425985 2.486658 2.938671 16 C 3.591117 2.338291 3.599932 2.816193 3.169727 17 C 4.675285 1.341264 3.987029 4.147020 4.403892 18 C 5.576802 2.406977 3.563374 5.057562 5.354574 19 C 5.782685 3.575583 2.343522 4.862505 5.130374 20 C 5.115194 4.062313 1.350935 3.806413 4.068692 21 C 2.869402 4.856718 3.277929 2.401551 3.208973 22 C 1.742826 4.992311 4.693740 2.912728 3.870796 23 C 1.715152 5.967630 7.078810 4.522662 5.441224 24 C 2.543858 6.098292 6.667483 4.951428 5.917101 25 C 3.990668 7.093269 7.710243 6.407399 7.375275 26 C 4.709129 8.051778 9.055139 7.373496 8.331974 27 C 6.084199 9.106778 10.092210 8.707511 9.671485 28 C 6.769773 9.315586 9.966590 9.179232 10.147477 29 C 6.299647 8.510674 8.767638 8.431162 9.386523 30 C 4.982655 7.372577 7.558275 7.046230 8.000613 31 C 8.201259 10.563356 11.220708 10.607674 11.575629 32 H 7.358324 6.860030 5.433214 4.590396 3.645305 33 H 7.425033 7.304359 2.750923 4.938123 4.596148 34 H 3.026129 2.593659 4.473085 2.436192 2.788104 35 H 6.178404 2.682538 4.493015 6.020235 6.370254 36 H 3.736217 5.598039 3.080617 3.328792 4.060585 37 H 2.447303 6.561047 8.113114 5.294672 6.158507 38 H 4.436736 8.149153 9.403854 7.228440 8.158816 39 H 6.782981 9.916850 11.112355 9.500478 10.454221 40 H 7.123361 8.925521 8.897617 9.047763 9.983008 41 H 4.915648 6.880743 6.621831 6.596883 7.520417 42 H 5.281941 6.499450 2.263897 3.352447 3.521431 43 H 4.708446 6.985863 3.838839 2.604845 2.709644 6 7 8 9 10 6 N 0.000000 7 N 2.252803 0.000000 8 N 2.187301 1.354637 0.000000 9 N 8.194608 6.624975 6.152523 0.000000 10 N 15.693847 14.240708 13.679407 7.617582 0.000000 11 C 1.354026 1.321377 2.090151 7.822347 15.424040 12 C 1.321307 2.200061 1.341581 7.203246 14.609852 13 C 3.610094 2.432613 1.452653 4.905041 12.355832 14 C 4.484335 2.875329 2.440176 3.780429 11.381535 15 C 4.943268 3.753723 3.294485 3.594624 10.953647 16 C 5.574069 4.250665 4.221075 4.003218 11.079884 17 C 6.201997 5.234703 5.178533 4.756378 11.239292 18 C 6.495605 5.915656 5.557640 4.986807 11.039669 19 C 5.732689 5.401774 4.778548 4.960451 11.286937 20 C 4.796004 4.292743 3.551876 4.491222 11.406017 21 C 5.791509 4.341091 3.767403 2.407277 9.950518 22 C 7.093431 5.397771 5.049867 1.301137 8.876848 23 C 9.197595 7.254993 7.183829 2.306025 7.771614 24 C 9.310033 7.569084 7.258361 1.376572 6.867048 25 C 10.638507 8.982464 8.586431 2.458261 5.391422 26 C 11.814667 10.039799 9.744047 3.736460 4.832934 27 C 13.049396 11.342199 10.980407 4.875575 3.510424 28 C 13.227106 11.694279 11.192790 5.074007 2.595355 29 C 12.195262 10.808214 10.207637 4.226867 3.510589 30 C 10.868252 9.434992 8.868351 2.843239 4.833847 31 C 14.586595 13.100862 12.563318 6.476310 1.159545 32 H 2.149341 2.100411 3.130816 8.575767 16.179669 33 H 2.148467 3.228273 2.130087 7.350364 14.530748 34 H 5.856055 4.210549 4.461656 4.129850 11.215059 35 H 7.543860 6.998833 6.637731 5.379013 10.706234 36 H 6.046049 4.889461 4.045802 2.563349 9.713614 37 H 10.056792 8.032619 8.077086 3.348627 7.735163 38 H 11.854750 9.950682 9.786449 4.090576 5.634985 39 H 13.958703 12.178971 11.879625 5.838900 3.491163 40 H 12.514074 11.285074 10.587406 4.860146 3.491372 41 H 10.092300 8.810616 8.147975 2.473790 5.651123 42 H 3.931510 3.306549 2.066984 4.958641 12.147985 43 H 4.154159 2.793063 2.084862 5.111591 12.446480 11 12 13 14 15 11 C 0.000000 12 C 2.090403 0.000000 13 C 3.480610 2.538433 0.000000 14 C 4.061013 3.617261 1.517692 0.000000 15 C 4.681242 4.134348 2.685880 1.564128 0.000000 16 C 5.080240 5.058226 3.897392 2.591715 1.483198 17 C 5.842819 5.780968 4.999460 3.829313 2.454723 18 C 6.431953 5.935972 5.313835 4.369355 2.813624 19 C 5.889670 5.012598 4.510105 3.880956 2.424371 20 C 4.918078 3.929437 3.181012 2.683101 1.472672 21 C 5.489572 4.803465 2.598485 1.472018 1.581952 22 C 6.618457 6.184343 3.883913 2.622832 2.681591 23 C 8.508744 8.411997 6.087661 4.796238 4.887262 24 C 8.804215 8.388042 6.041251 4.837530 4.725347 25 C 10.204692 9.659428 7.320720 6.190959 5.956217 26 C 11.289924 10.875499 8.487674 7.335827 7.194654 27 C 12.582184 12.068414 9.694338 8.585932 8.363338 28 C 12.893801 12.180036 9.885093 8.852882 8.487927 29 C 11.963291 11.113975 8.908990 7.937071 7.474291 30 C 10.598787 9.810795 7.582904 6.568159 6.143402 31 C 14.290950 13.517048 11.245338 10.247917 9.844114 32 H 1.080165 3.134240 4.462894 4.878279 5.453437 33 H 3.148345 1.079606 2.878451 4.064743 4.434842 34 H 5.125124 5.455890 4.161045 2.761274 2.222110 35 H 7.500602 6.989422 6.341316 5.358043 3.797408 36 H 5.965592 4.906742 2.758279 2.182348 2.212032 37 H 9.280990 9.335438 7.032461 5.738139 5.863431 38 H 11.219090 10.986135 8.576898 7.390790 7.388359 39 H 13.434027 13.004197 10.602086 9.479252 9.312418 40 H 12.390689 11.396106 9.300817 8.416892 7.857160 41 H 9.922723 9.004989 6.883268 5.943340 5.414562 42 H 4.143479 2.665498 1.086802 2.174714 2.892750 43 H 3.903111 3.175472 1.093388 2.121937 3.554165 16 17 18 19 20 16 C 0.000000 17 C 1.345837 0.000000 18 C 2.413674 1.452250 0.000000 19 C 2.761927 2.373213 1.346519 0.000000 20 C 2.441952 2.733389 2.354761 1.332616 0.000000 21 C 2.640350 3.722960 4.034108 3.616147 2.644795 22 C 3.103657 4.122521 4.615055 4.554979 3.863885 23 C 4.748288 5.571708 6.276926 6.588483 6.127836 24 C 4.828437 5.526612 5.919632 6.111958 5.737452 25 C 6.069556 6.581839 6.778258 6.997125 6.783907 26 C 7.182028 7.693899 8.000696 8.316277 8.109838 27 C 8.373343 8.773687 8.943776 9.262786 9.157390 28 C 8.610721 8.894377 8.835506 9.076328 9.075587 29 C 7.716165 7.960867 7.753129 7.891219 7.919049 30 C 6.406555 6.755714 6.648889 6.762493 6.686905 31 C 9.969032 10.176913 10.032236 10.277594 10.349732 32 H 5.614834 6.309028 7.027321 6.635506 5.765278 33 H 5.528534 6.156645 6.063227 4.967361 3.936883 34 H 1.082017 2.111524 3.399943 3.843636 3.429085 35 H 3.304759 2.190908 1.088153 2.158605 3.327081 36 H 3.479942 4.374573 4.345342 3.672482 2.713160 37 H 5.574633 6.342499 7.135811 7.553572 7.136779 38 H 7.276218 7.878488 8.368463 8.736249 8.450272 39 H 9.256825 9.666622 9.908240 10.277817 10.164983 40 H 8.179797 8.323327 7.929069 7.991974 8.111891 41 H 5.816513 6.128852 5.867879 5.855805 5.797632 42 H 4.297993 5.239449 5.255361 4.245904 2.945149 43 H 4.685959 5.887492 6.293286 5.538843 4.212830 21 22 23 24 25 21 C 0.000000 22 C 1.476882 0.000000 23 C 3.888641 2.423352 0.000000 24 C 3.611341 2.217131 1.367262 0.000000 25 C 4.861829 3.587956 2.540601 1.475799 0.000000 26 C 6.092796 4.721895 3.032047 2.508965 1.400079 27 C 7.277121 5.973847 4.413311 3.780088 2.421858 28 C 7.447834 6.309179 5.212886 4.271721 2.796067 29 C 6.485511 5.518554 4.950702 3.764355 2.421332 30 C 5.126130 4.133591 3.768112 2.485167 1.399571 31 C 8.826054 7.727546 6.624735 5.707518 4.231878 32 H 6.316428 7.333180 9.052129 9.469367 10.899533 33 H 5.018646 6.468738 8.802207 8.616005 9.791868 34 H 2.972669 3.098105 4.333701 4.717483 6.051170 35 H 4.846349 5.228184 6.636489 6.187916 6.852434 36 H 1.085239 2.126163 4.476249 3.904305 4.938099 37 H 4.931750 3.482599 1.080090 2.210208 2.943743 38 H 6.288994 4.841846 2.740871 2.738054 2.161580 39 H 8.219841 6.866907 5.076292 4.654820 3.405025 40 H 6.945818 6.154298 5.890232 4.632265 3.404482 41 H 4.472865 3.736490 4.031243 2.675050 2.145745 42 H 2.758025 4.154478 6.490730 6.215423 7.362393 43 H 3.070061 4.102513 6.084836 6.128825 7.407843 26 27 28 29 30 26 C 0.000000 27 C 1.385489 0.000000 28 C 2.408469 1.399337 0.000000 29 C 2.786056 2.423349 1.398761 0.000000 30 C 2.411760 2.787076 2.409073 1.386092 0.000000 31 C 3.720995 2.454517 1.435812 2.455612 3.722555 32 H 11.926083 13.245408 13.626977 12.747228 11.372402 33 H 11.062741 12.186586 12.181845 11.045673 9.798103 34 H 7.019866 8.284270 8.694861 7.943145 6.614726 35 H 8.027970 8.848941 8.648284 7.576434 6.605007 36 H 6.244171 7.310751 7.308449 6.233479 4.946659 37 H 2.926151 4.256697 5.286389 5.303884 4.303819 38 H 1.084569 2.131931 3.385396 3.870463 3.400467 39 H 2.147762 1.084078 2.155540 3.404921 3.871134 40 H 3.870213 3.404979 2.154896 1.084167 2.148079 41 H 3.390536 3.870456 3.394228 2.146527 1.083430 42 H 8.608106 9.725501 9.765643 8.691935 7.426756 43 H 8.480501 9.700701 9.974896 9.085930 7.773578 31 32 33 34 35 31 C 0.000000 32 H 15.037580 0.000000 33 H 13.470602 4.163346 0.000000 34 H 10.084496 5.524057 6.073854 0.000000 35 H 9.755630 8.067007 7.061738 4.190802 0.000000 36 H 8.625827 6.889582 4.889968 3.981783 5.087047 37 H 6.626979 9.745204 9.780183 5.033138 7.435521 38 H 4.584460 11.784575 11.268505 6.953659 8.467753 39 H 2.673755 14.059499 13.159556 9.087447 9.800825 40 H 2.675483 13.217334 11.232551 8.528773 7.676755 41 H 4.599395 10.741719 8.924629 6.176903 5.856738 42 H 11.072191 5.192807 2.572999 4.776013 6.227694 43 H 11.335650 4.810058 3.531878 4.764983 7.301001 36 37 38 39 40 36 H 0.000000 37 H 5.549319 0.000000 38 H 6.585712 2.283265 0.000000 39 H 8.302719 4.712351 2.456417 0.000000 40 H 6.562247 6.321702 4.954587 4.299163 0.000000 41 H 4.162078 4.772587 4.293375 4.954519 2.479124 42 H 2.496913 7.499282 8.826163 10.683815 8.966410 43 H 3.208029 6.967465 8.492215 10.556075 9.537900 41 42 43 41 H 0.000000 42 H 6.626498 0.000000 43 H 7.168339 1.778721 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): 0.3239972 0.0641878 0.0618407 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 2862.2344979646 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 = 2862.2004045711 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.002305 -0.000349 0.000411 Rot= 1.000000 0.000008 0.000036 -0.000033 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= 36666048. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2655. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2355 1846. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2655. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2359 1842. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474420 A.U. after 10 cycles NFock= 10 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 0.000009298 -0.000062123 0.000021495 2 9 0.000064142 0.000010083 0.000007627 3 9 0.000056301 0.000005892 0.000015184 4 8 0.000008630 -0.000111115 -0.000189778 5 1 -0.000022039 0.000011265 0.000126721 6 7 0.000019473 0.000060743 -0.000017874 7 7 0.000003370 -0.000048107 -0.000011615 8 7 0.000011878 0.000080280 0.000034860 9 7 0.000021824 0.000027377 -0.000013178 10 7 -0.000039586 -0.000066751 0.000066069 11 6 -0.000033726 -0.000065785 0.000032889 12 6 0.000003196 0.000009985 -0.000036942 13 6 0.000034147 -0.000030967 -0.000031578 14 6 0.000047944 0.000186900 0.000026622 15 6 -0.000038025 -0.000108800 0.000129734 16 6 0.000048766 0.000055117 0.000014545 17 6 -0.000111214 -0.000074048 -0.000078136 18 6 -0.000003144 0.000102898 0.000058395 19 6 0.000037736 -0.000139469 -0.000091691 20 6 -0.000087682 0.000111632 0.000013605 21 6 -0.000008617 0.000022978 -0.000087202 22 6 -0.000013691 0.000048028 0.000019488 23 6 -0.000030241 -0.000018266 -0.000021567 24 6 0.000001449 -0.000035260 0.000026603 25 6 -0.000002748 -0.000015713 -0.000014572 26 6 -0.000005512 -0.000052067 0.000000928 27 6 -0.000013738 -0.000024239 0.000020392 28 6 -0.000039978 -0.000103622 0.000051209 29 6 0.000013281 0.000068578 -0.000005368 30 6 -0.000000595 0.000034560 0.000016854 31 6 0.000079479 0.000147946 -0.000130436 32 1 0.000003223 0.000009789 0.000020119 33 1 -0.000009062 -0.000025496 0.000015529 34 1 0.000000137 0.000013086 0.000013838 35 1 0.000013822 -0.000024233 0.000021849 36 1 -0.000005896 -0.000019614 -0.000011961 37 1 0.000011576 0.000029644 -0.000008308 38 1 0.000004738 0.000030572 0.000008029 39 1 0.000011159 0.000005331 -0.000022430 40 1 -0.000002182 -0.000020437 -0.000006227 41 1 -0.000010221 -0.000008298 0.000018386 42 1 0.000016886 -0.000030563 0.000008481 43 1 -0.000044562 0.000012291 -0.000010590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189778 RMS 0.000053752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200693 RMS 0.000027556 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= -7.53D-07 DEPred=-1.14D-06 R= 6.59D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 3.4676D-01 4.8056D-02 Trust test= 6.59D-01 RLast= 1.60D-02 DXMaxT set to 2.06D-01 ITU= 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00175 0.00975 0.01050 0.01088 0.01148 Eigenvalues --- 0.01453 0.01586 0.01612 0.01634 0.01707 Eigenvalues --- 0.01788 0.01853 0.01869 0.02040 0.02085 Eigenvalues --- 0.02101 0.02105 0.02153 0.02158 0.02187 Eigenvalues --- 0.02188 0.02211 0.02213 0.02217 0.02225 Eigenvalues --- 0.02300 0.02381 0.02435 0.02492 0.02516 Eigenvalues --- 0.02539 0.02558 0.02654 0.02703 0.02875 Eigenvalues --- 0.04342 0.04533 0.04734 0.05239 0.05634 Eigenvalues --- 0.06495 0.09183 0.09225 0.11203 0.12423 Eigenvalues --- 0.12931 0.15719 0.15865 0.15987 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16018 0.16133 Eigenvalues --- 0.16955 0.17572 0.17772 0.20412 0.20899 Eigenvalues --- 0.22009 0.22602 0.22931 0.23163 0.23353 Eigenvalues --- 0.23930 0.24173 0.24262 0.24560 0.24594 Eigenvalues --- 0.24925 0.24999 0.25004 0.25490 0.25942 Eigenvalues --- 0.26574 0.30152 0.30232 0.30594 0.31992 Eigenvalues --- 0.32384 0.33319 0.33875 0.34451 0.34928 Eigenvalues --- 0.35013 0.35111 0.35202 0.35312 0.35382 Eigenvalues --- 0.35386 0.35427 0.35525 0.35601 0.35750 Eigenvalues --- 0.35898 0.35967 0.36267 0.36938 0.40143 Eigenvalues --- 0.41945 0.42527 0.43017 0.45788 0.46206 Eigenvalues --- 0.46763 0.47791 0.47946 0.48340 0.49258 Eigenvalues --- 0.50213 0.51181 0.52214 0.53190 0.54294 Eigenvalues --- 0.54521 0.56528 0.57443 0.58837 0.60309 Eigenvalues --- 0.62714 0.64545 1.28449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.10078484D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78401 1.15740 -0.77388 -0.36182 0.00661 RFO-DIIS coefs: 0.05503 0.07897 0.05369 Iteration 1 RMS(Cart)= 0.00114154 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29346 0.00005 -0.00006 0.00017 0.00011 3.29357 R2 3.24117 -0.00001 0.00013 -0.00012 0.00002 3.24118 R3 2.53462 -0.00006 -0.00032 0.00009 -0.00024 2.53439 R4 2.55290 0.00005 0.00039 -0.00015 0.00024 2.55314 R5 1.84807 -0.00013 0.00058 -0.00054 0.00004 1.84812 R6 2.60193 0.00011 -0.00008 0.00025 0.00017 2.60210 R7 2.55874 0.00007 -0.00018 0.00022 0.00003 2.55877 R8 2.49691 0.00000 -0.00022 0.00007 -0.00016 2.49675 R9 2.55989 0.00003 0.00038 -0.00024 0.00014 2.56003 R10 2.49704 -0.00003 -0.00002 -0.00003 -0.00005 2.49699 R11 2.53522 -0.00000 0.00019 -0.00008 0.00012 2.53534 R12 2.74512 -0.00004 -0.00006 -0.00004 -0.00010 2.74501 R13 2.45879 0.00000 -0.00017 0.00011 -0.00006 2.45873 R14 2.60134 0.00003 0.00005 0.00004 0.00009 2.60143 R15 2.19122 0.00004 -0.00006 0.00007 0.00001 2.19123 R16 2.04122 -0.00002 0.00012 -0.00016 -0.00004 2.04118 R17 2.04016 -0.00002 0.00010 -0.00014 -0.00004 2.04012 R18 2.86802 -0.00001 0.00013 -0.00007 0.00007 2.86809 R19 2.05376 -0.00002 0.00008 -0.00012 -0.00004 2.05372 R20 2.06620 -0.00004 0.00015 -0.00021 -0.00006 2.06614 R21 2.95577 -0.00001 -0.00020 0.00014 -0.00006 2.95571 R22 2.78171 -0.00001 -0.00002 -0.00004 -0.00006 2.78165 R23 2.80284 -0.00003 -0.00005 -0.00005 -0.00010 2.80274 R24 2.78295 0.00003 0.00004 0.00002 0.00005 2.78300 R25 2.98946 -0.00007 0.00012 -0.00025 -0.00013 2.98933 R26 2.54326 0.00001 0.00014 -0.00005 0.00009 2.54336 R27 2.04472 -0.00001 0.00008 -0.00010 -0.00002 2.04470 R28 2.74436 0.00004 -0.00012 0.00011 -0.00001 2.74434 R29 2.54455 -0.00001 -0.00007 0.00007 -0.00001 2.54455 R30 2.05631 -0.00002 0.00014 -0.00013 0.00001 2.05632 R31 2.51828 -0.00008 -0.00016 0.00003 -0.00013 2.51814 R32 2.79090 0.00003 -0.00000 0.00005 0.00005 2.79095 R33 2.05080 -0.00002 0.00010 -0.00013 -0.00003 2.05077 R34 2.58375 0.00000 -0.00004 0.00003 -0.00000 2.58375 R35 2.04107 -0.00003 0.00013 -0.00017 -0.00004 2.04104 R36 2.78886 0.00000 -0.00011 0.00008 -0.00003 2.78883 R37 2.64577 0.00002 -0.00008 0.00010 0.00002 2.64578 R38 2.64481 0.00004 0.00006 0.00005 0.00012 2.64493 R39 2.61820 0.00000 -0.00010 0.00003 -0.00007 2.61813 R40 2.04954 -0.00003 0.00015 -0.00019 -0.00004 2.04950 R41 2.64436 0.00002 0.00004 0.00003 0.00007 2.64443 R42 2.04861 -0.00002 0.00012 -0.00014 -0.00002 2.04859 R43 2.64328 0.00001 0.00000 0.00005 0.00005 2.64332 R44 2.71329 -0.00004 -0.00001 -0.00009 -0.00010 2.71319 R45 2.61933 -0.00002 -0.00010 -0.00001 -0.00011 2.61923 R46 2.04878 -0.00002 0.00014 -0.00014 -0.00000 2.04878 R47 2.04739 -0.00002 0.00006 -0.00010 -0.00005 2.04734 A1 1.55297 -0.00000 0.00009 -0.00006 0.00003 1.55300 A2 1.86573 0.00003 -0.00053 0.00057 0.00005 1.86577 A3 1.79357 -0.00001 0.00063 -0.00057 0.00006 1.79363 A4 1.79263 -0.00001 0.00044 -0.00050 -0.00005 1.79257 A5 1.90883 0.00001 -0.00035 0.00033 -0.00002 1.90881 A6 2.09573 -0.00008 0.00007 -0.00036 -0.00029 2.09544 A7 2.27841 0.00007 0.00029 0.00002 0.00031 2.27872 A8 1.95051 -0.00001 0.00013 -0.00013 -0.00000 1.95051 A9 2.00202 0.00001 -0.00057 0.00060 0.00003 2.00205 A10 2.15754 0.00000 0.00022 -0.00020 0.00002 2.15757 A11 2.12362 -0.00001 0.00035 -0.00040 -0.00005 2.12356 A12 1.92769 -0.00000 -0.00015 0.00013 -0.00002 1.92767 A13 2.21111 0.00002 -0.00002 0.00008 0.00007 2.21118 A14 2.14437 -0.00002 0.00017 -0.00021 -0.00005 2.14432 A15 1.92778 -0.00007 0.00009 -0.00033 -0.00024 1.92755 A16 1.88674 0.00003 -0.00006 0.00021 0.00015 1.88689 A17 1.90466 0.00002 0.00001 0.00004 0.00005 1.90471 A18 1.95774 0.00003 0.00009 0.00023 0.00032 1.95806 A19 1.87804 -0.00000 -0.00013 -0.00015 -0.00028 1.87776 A20 1.90841 -0.00001 0.00001 -0.00001 -0.00000 1.90841 A21 1.97470 -0.00006 -0.00026 -0.00010 -0.00035 1.97435 A22 2.01248 -0.00001 -0.00001 -0.00006 -0.00007 2.01241 A23 2.00487 0.00002 0.00001 0.00006 0.00007 2.00494 A24 2.11648 0.00006 0.00009 0.00018 0.00027 2.11675 A25 2.10680 0.00004 0.00026 0.00005 0.00031 2.10711 A26 2.03339 0.00001 -0.00023 0.00004 -0.00019 2.03320 A27 2.16621 -0.00001 -0.00014 -0.00000 -0.00015 2.16606 A28 1.94442 -0.00001 0.00023 -0.00014 0.00009 1.94451 A29 2.07546 0.00001 -0.00014 0.00021 0.00007 2.07553 A30 2.09289 0.00000 0.00014 0.00000 0.00014 2.09302 A31 2.09972 0.00004 -0.00006 0.00024 0.00018 2.09990 A32 2.08088 -0.00002 0.00014 -0.00020 -0.00006 2.08082 A33 2.10245 -0.00002 -0.00009 -0.00004 -0.00013 2.10233 A34 2.11118 0.00001 0.00020 -0.00008 0.00012 2.11129 A35 2.07602 0.00003 -0.00003 0.00010 0.00007 2.07609 A36 2.07999 -0.00004 -0.00015 -0.00008 -0.00023 2.07976 A37 2.02331 -0.00003 0.00031 -0.00028 0.00003 2.02334 A38 2.06782 0.00001 -0.00018 0.00008 -0.00010 2.06772 A39 2.17400 0.00002 -0.00006 0.00010 0.00005 2.17404 A40 2.14720 0.00006 -0.00012 0.00020 0.00008 2.14728 A41 2.06622 -0.00001 -0.00014 -0.00003 -0.00016 2.06606 A42 2.12381 0.00003 0.00009 -0.00002 0.00007 2.12388 A43 2.08572 -0.00002 0.00006 0.00002 0.00009 2.08581 A44 2.19218 0.00001 -0.00007 0.00003 -0.00004 2.19214 A45 2.03068 -0.00001 0.00011 -0.00012 -0.00002 2.03066 A46 2.13715 -0.00002 -0.00006 0.00001 -0.00005 2.13710 A47 1.93179 0.00001 0.00008 -0.00003 0.00006 1.93185 A48 1.94162 0.00000 0.00001 0.00002 0.00004 1.94166 A49 1.99247 -0.00000 -0.00009 0.00006 -0.00003 1.99244 A50 2.19647 -0.00001 -0.00004 -0.00004 -0.00008 2.19639 A51 2.09416 0.00001 0.00013 -0.00003 0.00010 2.09426 A52 1.93259 0.00001 -0.00013 0.00009 -0.00004 1.93254 A53 2.10328 0.00000 0.00032 -0.00014 0.00018 2.10346 A54 2.24726 -0.00001 -0.00019 0.00005 -0.00014 2.24712 A55 1.99618 0.00001 -0.00000 0.00004 0.00004 1.99622 A56 2.07702 -0.00000 0.00000 -0.00000 0.00000 2.07703 A57 2.20994 -0.00000 -0.00000 -0.00004 -0.00004 2.20990 A58 2.11986 -0.00000 0.00003 -0.00006 -0.00002 2.11984 A59 2.08708 0.00000 -0.00003 0.00003 0.00000 2.08708 A60 2.07624 0.00000 -0.00001 0.00003 0.00002 2.07626 A61 2.10808 -0.00001 0.00002 -0.00003 -0.00001 2.10807 A62 2.10104 0.00001 -0.00009 0.00010 0.00001 2.10104 A63 2.07400 0.00000 0.00007 -0.00007 0.00000 2.07400 A64 2.08971 -0.00001 0.00011 -0.00011 -0.00001 2.08970 A65 2.10059 -0.00001 0.00005 -0.00006 -0.00002 2.10058 A66 2.09287 0.00001 -0.00016 0.00018 0.00002 2.09289 A67 2.09457 0.00002 -0.00022 0.00023 0.00001 2.09459 A68 2.09318 0.00003 0.00011 -0.00009 0.00002 2.09320 A69 2.09543 -0.00006 0.00011 -0.00014 -0.00003 2.09540 A70 2.09054 -0.00002 0.00019 -0.00019 0.00000 2.09054 A71 2.09254 0.00001 -0.00021 0.00020 -0.00001 2.09254 A72 2.10010 0.00001 0.00001 -0.00001 0.00000 2.10010 A73 2.10720 0.00001 -0.00009 0.00007 -0.00002 2.10718 A74 2.07744 -0.00000 -0.00003 0.00005 0.00002 2.07746 A75 2.09854 -0.00001 0.00013 -0.00012 0.00000 2.09855 A76 3.14335 -0.00020 -0.00169 -0.00058 -0.00227 3.14108 A77 3.14173 -0.00000 -0.00007 0.00008 0.00001 3.14174 D1 0.00863 0.00002 0.00014 0.00012 0.00027 0.00890 D2 3.13638 0.00001 0.00006 -0.00006 0.00000 3.13638 D3 -0.00953 -0.00002 -0.00015 -0.00012 -0.00027 -0.00980 D4 3.12110 -0.00001 -0.00010 -0.00009 -0.00020 3.12090 D5 -0.84655 0.00001 -0.00044 0.00072 0.00027 -0.84628 D6 1.69697 0.00002 -0.00067 0.00081 0.00014 1.69711 D7 2.92119 -0.00001 -0.00056 0.00067 0.00012 2.92130 D8 -0.00837 0.00000 -0.00022 0.00043 0.00021 -0.00817 D9 3.13383 0.00000 0.00013 -0.00016 -0.00003 3.13380 D10 0.00780 -0.00001 0.00010 -0.00031 -0.00021 0.00759 D11 -3.12774 -0.00000 0.00058 -0.00057 0.00001 -3.12773 D12 -0.00015 -0.00001 -0.00017 0.00015 -0.00002 -0.00017 D13 3.12151 -0.00000 0.00026 -0.00005 0.00021 3.12172 D14 0.00540 0.00000 0.00024 -0.00036 -0.00012 0.00528 D15 -3.13679 0.00000 -0.00010 0.00021 0.00011 -3.13668 D16 -0.00510 0.00001 0.00005 0.00010 0.00015 -0.00495 D17 3.13071 0.00001 -0.00042 0.00036 -0.00006 3.13066 D18 -3.12400 0.00001 -0.00044 0.00034 -0.00010 -3.12410 D19 0.01182 0.00000 -0.00090 0.00059 -0.00031 0.01151 D20 -0.84434 0.00001 -0.00112 0.00034 -0.00078 -0.84511 D21 -2.99229 -0.00001 -0.00125 0.00013 -0.00112 -2.99341 D22 1.21689 -0.00003 -0.00122 -0.00001 -0.00123 1.21566 D23 2.27251 0.00001 -0.00059 0.00009 -0.00050 2.27201 D24 0.12455 -0.00001 -0.00072 -0.00012 -0.00084 0.12371 D25 -1.94945 -0.00002 -0.00070 -0.00025 -0.00095 -1.95040 D26 -0.00516 -0.00001 -0.00009 -0.00009 -0.00018 -0.00534 D27 -3.13379 -0.00001 -0.00001 0.00008 0.00007 -3.13372 D28 -0.00251 -0.00000 -0.00003 -0.00000 -0.00004 -0.00254 D29 -3.13439 0.00000 -0.00012 0.00018 0.00006 -3.13433 D30 1.16456 -0.00002 0.00084 -0.00024 0.00060 1.16516 D31 -1.33914 -0.00001 0.00113 -0.00024 0.00089 -1.33826 D32 -2.64375 -0.00002 0.00084 -0.00019 0.00065 -2.64309 D33 -3.01255 -0.00001 0.00089 -0.00004 0.00085 -3.01171 D34 0.76693 0.00001 0.00118 -0.00005 0.00113 0.76806 D35 -0.53767 -0.00000 0.00089 0.00000 0.00089 -0.53678 D36 -0.91290 -0.00000 0.00086 -0.00002 0.00085 -0.91206 D37 2.86658 0.00002 0.00115 -0.00002 0.00113 2.86771 D38 1.56198 0.00000 0.00086 0.00003 0.00090 1.56287 D39 -0.03639 0.00000 0.00009 -0.00018 -0.00009 -0.03648 D40 -2.58710 0.00002 0.00030 0.00006 0.00037 -2.58674 D41 2.45455 -0.00003 -0.00029 -0.00019 -0.00048 2.45407 D42 -0.09617 -0.00001 -0.00007 0.00006 -0.00002 -0.09619 D43 0.07517 0.00000 -0.00013 0.00021 0.00008 0.07525 D44 2.66577 -0.00000 -0.00003 0.00007 0.00004 2.66581 D45 -2.38902 0.00002 -0.00004 0.00022 0.00017 -2.38885 D46 0.20158 0.00002 0.00006 0.00007 0.00013 0.20171 D47 -2.91935 0.00002 0.00078 0.00039 0.00116 -2.91819 D48 0.23992 0.00002 0.00119 0.00006 0.00125 0.24117 D49 -0.29606 0.00000 0.00049 0.00021 0.00070 -0.29536 D50 2.86321 0.00000 0.00090 -0.00012 0.00078 2.86399 D51 2.25114 0.00000 0.00090 0.00030 0.00120 2.25234 D52 -0.87278 -0.00000 0.00131 -0.00002 0.00129 -0.87149 D53 0.09921 -0.00002 -0.00117 -0.00032 -0.00149 0.09772 D54 3.11230 -0.00002 -0.00098 -0.00053 -0.00151 3.11079 D55 -2.47730 -0.00001 -0.00083 -0.00014 -0.00097 -2.47828 D56 0.53578 -0.00001 -0.00065 -0.00035 -0.00100 0.53479 D57 1.26537 -0.00001 -0.00114 -0.00031 -0.00145 1.26391 D58 -2.00473 -0.00001 -0.00095 -0.00052 -0.00148 -2.00621 D59 -0.21192 -0.00000 -0.00010 -0.00015 -0.00024 -0.21217 D60 -2.55682 0.00000 -0.00015 -0.00016 -0.00032 -2.55714 D61 2.28429 -0.00001 0.00037 -0.00008 0.00028 2.28457 D62 -0.06061 -0.00000 0.00031 -0.00010 0.00021 -0.06040 D63 3.13593 -0.00000 -0.00022 0.00004 -0.00018 3.13575 D64 -0.19895 -0.00001 -0.00011 -0.00030 -0.00041 -0.19936 D65 -0.02356 -0.00000 -0.00063 0.00037 -0.00027 -0.02382 D66 2.92475 -0.00000 -0.00053 0.00003 -0.00050 2.92425 D67 -2.82768 0.00001 0.00009 0.00005 0.00014 -2.82754 D68 0.50757 0.00001 -0.00034 0.00059 0.00026 0.50783 D69 0.50327 0.00001 -0.00004 0.00040 0.00036 0.50363 D70 -2.44467 0.00001 -0.00046 0.00094 0.00048 -2.44419 D71 -0.26740 -0.00003 -0.00018 -0.00056 -0.00073 -0.26813 D72 2.66731 -0.00003 0.00026 -0.00115 -0.00088 2.66643 D73 2.74584 0.00002 0.00070 0.00031 0.00101 2.74685 D74 -0.26286 0.00002 0.00053 0.00052 0.00105 -0.26181 D75 -0.08590 0.00000 0.00076 0.00010 0.00086 -0.08504 D76 3.04111 -0.00000 0.00067 -0.00009 0.00058 3.04169 D77 1.24214 0.00001 0.00055 0.00028 0.00083 1.24297 D78 -1.91404 0.00001 0.00046 0.00009 0.00055 -1.91349 D79 -2.70001 0.00001 0.00063 0.00028 0.00091 -2.69910 D80 0.42699 0.00001 0.00054 0.00009 0.00063 0.42763 D81 0.00896 0.00001 0.00014 0.00010 0.00024 0.00920 D82 3.13997 0.00001 0.00023 -0.00010 0.00013 3.14010 D83 -3.12052 0.00000 0.00008 0.00007 0.00015 -3.12037 D84 0.01049 -0.00000 0.00017 -0.00013 0.00004 0.01053 D85 -2.95499 0.00000 0.00017 0.00013 0.00030 -2.95469 D86 0.18733 -0.00000 0.00033 -0.00003 0.00030 0.18763 D87 0.19762 0.00001 0.00008 0.00034 0.00041 0.19803 D88 -2.94324 0.00001 0.00024 0.00018 0.00042 -2.94283 D89 -3.13195 -0.00000 0.00020 -0.00014 0.00006 -3.13189 D90 0.02257 0.00000 0.00026 -0.00016 0.00010 0.02267 D91 0.00892 0.00000 0.00004 0.00002 0.00005 0.00897 D92 -3.11974 0.00000 0.00010 -0.00000 0.00009 -3.11965 D93 3.13384 0.00000 -0.00020 0.00015 -0.00005 3.13379 D94 -0.00699 0.00000 -0.00027 0.00021 -0.00006 -0.00706 D95 -0.00704 -0.00000 -0.00004 -0.00001 -0.00005 -0.00709 D96 3.13531 -0.00000 -0.00011 0.00005 -0.00006 3.13525 D97 -0.00469 -0.00000 0.00002 -0.00003 -0.00001 -0.00470 D98 -3.14001 0.00000 -0.00001 0.00001 -0.00000 -3.14001 D99 3.12417 -0.00000 -0.00004 -0.00001 -0.00005 3.12412 D100 -0.01115 -0.00000 -0.00007 0.00003 -0.00004 -0.01119 D101 -0.00152 0.00000 -0.00007 0.00003 -0.00003 -0.00156 D102 -3.13956 0.00000 -0.00011 0.00006 -0.00005 -3.13960 D103 3.13383 -0.00000 -0.00004 -0.00001 -0.00005 3.13378 D104 -0.00420 -0.00000 -0.00008 0.00002 -0.00006 -0.00426 D105 0.00337 -0.00000 0.00007 -0.00003 0.00004 0.00341 D106 -3.13991 0.00000 0.00003 -0.00000 0.00003 -3.13989 D107 3.14140 -0.00000 0.00010 -0.00005 0.00005 3.14145 D108 -0.00189 0.00000 0.00006 -0.00002 0.00004 -0.00184 D109 0.00097 0.00000 -0.00001 0.00001 0.00000 0.00098 D110 -3.14139 -0.00000 0.00006 -0.00005 0.00001 -3.14138 D111 -3.13892 -0.00000 0.00003 -0.00001 0.00001 -3.13891 D112 0.00190 -0.00000 0.00010 -0.00007 0.00003 0.00192 Item Value Threshold Converged? Maximum Force 0.000201 0.000002 NO RMS Force 0.000028 0.000001 NO Maximum Displacement 0.005364 0.000006 NO RMS Displacement 0.001141 0.000004 NO Predicted change in Energy=-7.343336D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.673828 5.267881 7.280929 2 9 0 -1.114947 8.028931 3.896731 3 9 0 3.891260 9.708965 3.950913 4 8 0 3.116109 5.645676 4.847035 5 1 0 3.307382 5.419739 3.914934 6 7 0 5.280295 7.429602 0.936061 7 7 0 4.409891 6.016664 2.459605 8 7 0 4.981571 7.079877 3.074425 9 7 0 2.049568 7.513158 8.465930 10 7 0 -0.481026 9.387364 15.402541 11 6 0 4.612937 6.277006 1.180169 12 6 0 5.489331 7.908586 2.149531 13 6 0 4.949258 7.186858 4.522718 14 6 0 3.544399 6.939855 5.041233 15 6 0 2.433537 8.035353 4.930478 16 6 0 1.070719 7.563122 4.584875 17 6 0 0.119733 8.442164 4.218382 18 6 0 0.359788 9.862436 4.403357 19 6 0 1.647033 10.253879 4.349735 20 6 0 2.669118 9.403583 4.439260 21 6 0 3.084188 7.563118 6.292832 22 6 0 2.304846 6.890963 7.352119 23 6 0 1.024640 5.484063 8.853696 24 6 0 1.323779 6.728831 9.333769 25 6 0 0.937448 7.282431 10.646101 26 6 0 0.397625 6.470884 11.651204 27 6 0 0.029106 7.007438 12.874227 28 6 0 0.202562 8.375423 13.112498 29 6 0 0.747782 9.195057 12.118748 30 6 0 1.110982 8.648225 10.898029 31 6 0 -0.175583 8.935555 14.379249 32 1 0 4.266634 5.610536 0.403894 33 1 0 5.987371 8.832752 2.401283 34 1 0 0.846227 6.506484 4.646999 35 1 0 -0.461237 10.486386 4.750769 36 1 0 3.718342 8.341426 6.704891 37 1 0 0.457580 4.695542 9.326166 38 1 0 0.272066 5.406053 11.488056 39 1 0 -0.386853 6.372363 13.648090 40 1 0 0.882798 10.254368 12.305960 41 1 0 1.534128 9.276154 10.123161 42 1 0 5.321020 8.170499 4.797194 43 1 0 5.599766 6.420745 4.953223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.182033 0.000000 3 F 5.977394 5.280867 0.000000 4 O 2.854250 4.948213 4.232518 0.000000 5 H 3.744527 5.134706 4.328934 0.977981 0.000000 6 N 7.611636 7.072756 4.026692 4.812672 4.099466 7 N 5.593915 6.052965 4.015727 2.740680 1.920892 8 N 5.649705 6.224501 2.978105 2.946019 2.503082 9 N 2.566451 5.581913 5.347782 4.209678 5.164887 10 N 9.358104 11.603054 12.262140 11.762580 12.730247 11 C 6.846603 6.577051 4.469473 4.010608 3.149336 12 C 6.918283 6.832545 3.006688 4.246113 3.751254 13 C 4.692403 6.154309 2.794162 2.416787 2.487543 14 C 3.363149 4.919906 2.996177 1.376970 1.906694 15 C 3.709539 3.695999 2.426001 2.486649 2.938770 16 C 3.591738 2.338302 3.600278 2.815838 3.169475 17 C 4.676589 1.341139 3.987573 4.146543 4.403208 18 C 5.578267 2.406918 3.563643 5.057195 5.353917 19 C 5.783839 3.575491 2.343617 4.862203 5.129787 20 C 5.115634 4.062407 1.351063 3.806303 4.068576 21 C 2.869419 4.857058 3.277286 2.401652 3.209095 22 C 1.742885 4.992961 4.693191 2.912787 3.870893 23 C 1.715160 5.968726 7.078459 4.522575 5.441178 24 C 2.543828 6.099101 6.666955 4.951409 5.917109 25 C 3.990620 7.093912 7.709644 6.407393 7.375284 26 C 4.709056 8.052778 9.054564 7.373454 8.331954 27 C 6.084089 9.107565 10.091581 8.707456 9.671443 28 C 6.769686 9.315914 9.965915 9.179224 10.147471 29 C 6.299584 8.510650 8.766931 8.431185 9.386541 30 C 4.982663 7.372683 7.557614 7.046301 8.000682 31 C 8.201115 10.563501 11.219962 10.607621 11.575573 32 H 7.357559 6.856381 5.433174 4.589820 3.644718 33 H 7.424683 7.302425 2.750052 4.937946 4.595883 34 H 3.025996 2.593636 4.473550 2.435851 2.788228 35 H 6.180049 2.682499 4.493148 6.019895 6.369616 36 H 3.736113 5.598580 3.079685 3.328871 4.060666 37 H 2.447411 6.562247 8.112823 5.294633 6.158512 38 H 4.436659 8.150553 9.403305 7.228358 8.158769 39 H 6.782847 9.917830 11.111723 9.500388 10.454147 40 H 7.123321 8.925172 8.896916 9.047832 9.983064 41 H 4.915694 6.880523 6.621181 6.597010 7.520535 42 H 5.281680 6.500195 2.264350 3.352439 3.521335 43 H 4.707473 6.984970 3.838751 2.603951 2.708336 6 7 8 9 10 6 N 0.000000 7 N 2.252817 0.000000 8 N 2.187269 1.354711 0.000000 9 N 8.194114 6.624692 6.152454 0.000000 10 N 15.694097 14.240866 13.680164 7.617948 0.000000 11 C 1.354043 1.321349 2.090143 7.821844 15.423963 12 C 1.321224 2.200160 1.341644 7.203140 14.610756 13 C 3.610072 2.432428 1.452598 4.905465 12.357215 14 C 4.483930 2.875093 2.439959 3.780442 11.382049 15 C 4.942300 3.753170 3.293985 3.594376 10.953845 16 C 5.572450 4.249514 4.220159 4.002902 11.079606 17 C 6.199219 5.232762 5.177058 4.756993 11.240095 18 C 6.492474 5.913668 5.556039 4.987882 11.041499 19 C 5.729773 5.399996 4.777012 4.961516 11.289109 20 C 4.794502 4.291916 3.551031 4.491282 11.406892 21 C 5.791002 4.340810 3.767190 2.407341 9.951152 22 C 7.092899 5.397434 5.049673 1.301103 8.877072 23 C 9.196992 7.254514 7.183585 2.306092 7.771110 24 C 9.309490 7.568712 7.258241 1.376620 6.866958 25 C 10.637991 8.982134 8.586398 2.458290 5.391339 26 C 11.814139 10.039426 9.743950 3.736472 4.832226 27 C 13.048870 11.341836 10.980358 4.875562 3.509509 28 C 13.226624 11.693994 11.192867 5.074006 2.595305 29 C 12.194794 10.807972 10.207778 4.226880 3.511445 30 C 10.867797 9.434771 8.868480 2.843313 4.834402 31 C 14.586082 13.100549 12.563391 6.476253 1.159549 32 H 2.149352 2.100336 3.130788 8.575067 16.179126 33 H 2.148409 3.228342 2.130100 7.350345 14.532050 34 H 5.855268 4.210026 4.461260 4.128639 11.213508 35 H 7.540631 6.996837 6.636157 5.380208 10.708336 36 H 6.045703 4.889296 4.045681 2.563609 9.714823 37 H 10.056218 8.032172 8.076868 3.348640 7.734113 38 H 11.854185 9.950245 9.786230 4.090556 5.633930 39 H 13.958152 12.178566 11.879517 5.838865 3.489584 40 H 12.513668 11.284911 10.587661 4.860187 3.492925 41 H 10.091894 8.810470 8.148201 2.473914 5.651996 42 H 3.931786 3.306582 2.067031 4.959245 12.149809 43 H 4.154208 2.792349 2.084827 5.112375 12.448498 11 12 13 14 15 11 C 0.000000 12 C 2.090403 0.000000 13 C 3.480456 2.538619 0.000000 14 C 4.060660 3.617062 1.517728 0.000000 15 C 4.680425 4.133716 2.686087 1.564096 0.000000 16 C 5.078723 5.057111 3.897243 2.591489 1.483144 17 C 5.840165 5.779051 4.999273 3.829146 2.454845 18 C 6.429116 5.933757 5.313774 4.369223 2.813632 19 C 5.887126 5.010443 4.510124 3.880840 2.424398 20 C 4.916868 3.928291 3.181174 2.682991 1.472700 21 C 5.489124 4.803228 2.598723 1.471988 1.581886 22 C 6.617944 6.184126 3.884067 2.622799 2.681517 23 C 8.508093 8.411753 6.087652 4.796184 4.887301 24 C 8.803630 8.387903 6.041531 4.837515 4.725202 25 C 10.204115 9.659369 7.321173 6.190968 5.955965 26 C 11.289332 10.875396 8.487950 7.335791 7.194488 27 C 12.581575 12.068356 9.694730 8.585898 8.363077 28 C 12.893225 12.180087 9.885754 8.852912 8.487542 29 C 11.962732 11.114071 8.909822 7.937141 7.473815 30 C 10.598262 9.810872 7.583703 6.568265 6.142999 31 C 14.290329 13.517097 11.246027 10.247908 9.843635 32 H 1.080144 3.134210 4.462676 4.877871 5.452517 33 H 3.148337 1.079586 2.878738 4.064543 4.434231 34 H 5.124419 5.455424 4.160916 2.761044 2.222016 35 H 7.497687 6.987184 6.341320 5.357926 3.797311 36 H 5.965290 4.906634 2.758634 2.182296 2.212001 37 H 9.280371 9.335216 7.032420 5.738122 5.863516 38 H 11.218478 10.985926 8.576907 7.390686 7.388302 39 H 13.433393 13.004090 10.602353 9.479176 9.312191 40 H 12.390180 11.396310 9.301858 8.417028 7.856625 41 H 9.922251 9.005145 6.884274 5.943524 5.414101 42 H 4.143618 2.665905 1.086781 2.174953 2.893715 43 H 3.902618 3.175934 1.093355 2.121734 3.554221 16 17 18 19 20 16 C 0.000000 17 C 1.345886 0.000000 18 C 2.413549 1.452245 0.000000 19 C 2.761811 2.373228 1.346515 0.000000 20 C 2.442003 2.733583 2.354749 1.332545 0.000000 21 C 2.640298 3.723448 4.034766 3.616798 2.644867 22 C 3.103628 4.123258 4.616070 4.555900 3.864026 23 C 4.748414 5.572733 6.278351 6.589702 6.128146 24 C 4.828258 5.527425 5.920956 6.113186 5.737634 25 C 6.069185 6.582493 6.779526 6.998374 6.784013 26 C 7.181855 7.694804 8.002208 8.317663 8.110026 27 C 8.372998 8.774412 8.945166 9.264126 9.157501 28 C 8.610104 8.894753 8.836576 9.077506 9.075575 29 C 7.715357 7.960972 7.753914 7.892231 7.918936 30 C 6.405855 6.755940 6.649764 6.763551 6.686856 31 C 9.968280 10.177125 10.033152 10.278669 10.349625 32 H 5.613116 6.305967 7.024088 6.632692 5.763978 33 H 5.527522 6.154964 6.061208 4.965340 3.935734 34 H 1.082007 2.111484 3.399765 3.843517 3.429179 35 H 3.304525 2.190846 1.088159 2.158632 3.326954 36 H 3.479962 4.375256 4.346311 3.673493 2.713325 37 H 5.574835 6.343562 7.137255 7.554784 7.137114 38 H 7.276311 7.879679 8.370186 8.737710 8.450540 39 H 9.256581 9.667477 9.909751 10.279215 10.165126 40 H 8.178831 8.323177 7.929583 7.992845 8.111704 41 H 5.815655 6.128823 5.868472 5.856717 5.797514 42 H 4.298726 5.240440 5.256575 4.247218 2.946386 43 H 4.685400 5.887011 6.293247 5.539062 4.213096 21 22 23 24 25 21 C 0.000000 22 C 1.476907 0.000000 23 C 3.888731 2.423433 0.000000 24 C 3.611423 2.217142 1.367260 0.000000 25 C 4.861916 3.587944 2.540560 1.475784 0.000000 26 C 6.092844 4.721874 3.031998 2.508944 1.400089 27 C 7.277161 5.973796 4.413210 3.780032 2.421828 28 C 7.447917 6.309136 5.212790 4.271673 2.796034 29 C 6.485624 5.518519 4.950625 3.764326 2.421323 30 C 5.126289 4.133614 3.768112 2.485209 1.399634 31 C 8.826088 7.727447 6.624580 5.707415 4.231790 32 H 6.315880 7.332525 9.051280 9.468561 10.898693 33 H 5.018426 6.468563 8.802048 8.615970 9.791948 34 H 2.972157 3.097268 4.332837 4.716282 6.049764 35 H 4.847008 5.229273 6.638152 6.189458 6.853946 36 H 1.085223 2.126198 4.476373 3.904535 4.938418 37 H 4.931853 3.482690 1.080070 2.210118 2.943551 38 H 6.288984 4.841811 2.740859 2.738028 2.161577 39 H 8.219845 6.866837 5.076180 4.654750 3.404987 40 H 6.945981 6.154288 5.890165 4.632255 3.404486 41 H 4.473097 3.736552 4.031262 2.675115 2.145793 42 H 2.758489 4.154775 6.490841 6.215855 7.363021 43 H 3.070456 4.102718 6.084639 6.129287 7.408682 26 27 28 29 30 26 C 0.000000 27 C 1.385454 0.000000 28 C 2.408465 1.399373 0.000000 29 C 2.786095 2.423412 1.398787 0.000000 30 C 2.411838 2.787113 2.409050 1.386036 0.000000 31 C 3.720941 2.454511 1.435757 2.455567 3.722459 32 H 11.925242 13.244515 13.626075 12.746329 11.371568 33 H 11.062763 12.186684 12.182090 11.045981 9.798363 34 H 7.018647 8.282869 8.693212 7.941357 6.613058 35 H 8.029813 8.850654 8.649584 7.577358 6.606020 36 H 6.244365 7.310998 7.308850 6.234000 4.947207 37 H 2.925959 4.256429 5.286102 5.303618 4.303648 38 H 1.084549 2.131884 3.385381 3.870482 3.400528 39 H 2.147712 1.084069 2.155579 3.404980 3.871162 40 H 3.870251 3.405036 2.154915 1.084166 2.148030 41 H 3.390589 3.870469 3.394190 2.146458 1.083406 42 H 8.608481 9.726023 9.766519 8.693064 7.427841 43 H 8.481021 9.701482 9.976189 9.087535 7.775060 31 32 33 34 35 31 C 0.000000 32 H 15.036608 0.000000 33 H 13.470866 4.163313 0.000000 34 H 10.082717 5.523210 6.073395 0.000000 35 H 9.756756 8.063622 7.059684 4.190448 0.000000 36 H 8.626204 6.889191 4.889882 3.981329 5.088057 37 H 6.626632 9.744385 9.780036 5.032411 7.437227 38 H 4.584405 11.783762 11.268382 6.952746 8.469861 39 H 2.673795 14.058593 13.159594 9.086150 9.802705 40 H 2.675437 13.216455 11.233000 8.526879 7.677315 41 H 4.599283 10.740926 8.924987 6.175163 5.857366 42 H 11.073108 5.192902 2.573518 4.776534 6.228962 43 H 11.337058 4.809374 3.532764 4.764164 7.301108 36 37 38 39 40 36 H 0.000000 37 H 5.549425 0.000000 38 H 6.585734 2.283202 0.000000 39 H 8.302882 4.712093 2.456354 0.000000 40 H 6.562897 6.321434 4.954605 4.299219 0.000000 41 H 4.162821 4.772438 4.293416 4.954523 2.479061 42 H 2.497419 7.499330 8.826195 10.684169 8.967825 43 H 3.208912 6.967139 8.492233 10.556640 9.539873 41 42 43 41 H 0.000000 42 H 6.627891 0.000000 43 H 7.170149 1.778675 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): 0.3240844 0.0641892 0.0618392 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 2862.2809397918 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 = 2862.2468449581 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.001095 -0.000028 -0.000146 Rot= 1.000000 -0.000005 0.000015 -0.000020 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 795. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2866 1717. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 795. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2358 1841. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474495 A.U. after 8 cycles NFock= 8 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 -0.000014186 -0.000053277 0.000005033 2 9 -0.000010242 -0.000024765 -0.000005499 3 9 -0.000009739 -0.000005750 0.000037892 4 8 0.000014129 -0.000075910 -0.000154143 5 1 -0.000030551 0.000028611 0.000138031 6 7 0.000031383 0.000017383 -0.000088659 7 7 0.000059757 0.000013152 -0.000013288 8 7 0.000035221 0.000027916 -0.000016032 9 7 -0.000003277 0.000026825 0.000021091 10 7 -0.000013429 0.000009214 0.000032662 11 6 -0.000061683 -0.000048675 0.000016410 12 6 -0.000040294 -0.000007959 0.000072557 13 6 -0.000008580 -0.000000289 -0.000014229 14 6 0.000066394 0.000099427 0.000002076 15 6 -0.000051750 -0.000061207 0.000126332 16 6 -0.000000386 0.000055704 0.000001399 17 6 0.000015647 -0.000034458 -0.000035375 18 6 -0.000022820 0.000071493 0.000040431 19 6 0.000024310 -0.000080945 -0.000065026 20 6 0.000003447 0.000076382 -0.000020600 21 6 -0.000022543 -0.000001142 -0.000063776 22 6 0.000002145 0.000002113 0.000012784 23 6 0.000008475 0.000010914 -0.000019843 24 6 0.000004220 -0.000012047 0.000006795 25 6 0.000000951 0.000026124 -0.000006112 26 6 0.000011477 -0.000031908 -0.000029866 27 6 -0.000021275 0.000018180 0.000060704 28 6 -0.000000827 -0.000035480 -0.000020700 29 6 -0.000004851 0.000054681 0.000032993 30 6 -0.000000421 -0.000037163 -0.000016490 31 6 0.000016024 -0.000005615 -0.000033089 32 1 0.000004143 0.000002468 0.000003543 33 1 -0.000000353 -0.000015066 0.000016099 34 1 0.000002123 0.000003006 0.000002198 35 1 0.000018922 -0.000013723 0.000014612 36 1 0.000000753 -0.000005624 -0.000013861 37 1 0.000009669 0.000010270 -0.000012867 38 1 0.000002546 0.000017817 0.000004775 39 1 0.000007782 0.000006960 -0.000014078 40 1 -0.000002463 -0.000019553 -0.000005265 41 1 -0.000004443 -0.000003272 0.000002173 42 1 0.000001294 -0.000010673 0.000009497 43 1 -0.000016698 0.000005861 -0.000011290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154143 RMS 0.000037359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144157 RMS 0.000018063 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= -7.45D-07 DEPred=-7.34D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 6.83D-03 DXMaxT set to 2.06D-01 ITU= 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00233 0.00864 0.01068 0.01090 0.01156 Eigenvalues --- 0.01456 0.01559 0.01610 0.01620 0.01696 Eigenvalues --- 0.01788 0.01842 0.01871 0.02026 0.02071 Eigenvalues --- 0.02099 0.02105 0.02153 0.02158 0.02187 Eigenvalues --- 0.02188 0.02212 0.02213 0.02217 0.02269 Eigenvalues --- 0.02308 0.02381 0.02451 0.02478 0.02510 Eigenvalues --- 0.02522 0.02570 0.02622 0.02690 0.02905 Eigenvalues --- 0.04496 0.04546 0.05215 0.05622 0.06530 Eigenvalues --- 0.07136 0.09181 0.09301 0.11196 0.12405 Eigenvalues --- 0.13050 0.15746 0.15860 0.15988 0.16000 Eigenvalues --- 0.16000 0.16001 0.16005 0.16041 0.16073 Eigenvalues --- 0.16962 0.17642 0.17694 0.20355 0.20885 Eigenvalues --- 0.22020 0.22410 0.23002 0.23061 0.23386 Eigenvalues --- 0.23935 0.24207 0.24274 0.24488 0.24681 Eigenvalues --- 0.24920 0.24999 0.25003 0.25742 0.26034 Eigenvalues --- 0.26943 0.30086 0.30236 0.30688 0.32029 Eigenvalues --- 0.32612 0.33324 0.33913 0.34421 0.34921 Eigenvalues --- 0.35006 0.35150 0.35200 0.35311 0.35381 Eigenvalues --- 0.35387 0.35429 0.35552 0.35623 0.35726 Eigenvalues --- 0.35918 0.35953 0.36152 0.36691 0.40258 Eigenvalues --- 0.41940 0.42542 0.45752 0.46173 0.46429 Eigenvalues --- 0.46730 0.47679 0.47940 0.48982 0.49336 Eigenvalues --- 0.50191 0.51232 0.52023 0.53220 0.54324 Eigenvalues --- 0.55414 0.56713 0.57175 0.60020 0.60522 Eigenvalues --- 0.63321 0.65007 1.28399 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-8.38411840D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.43130 -0.13409 0.13301 -0.44161 -0.15332 RFO-DIIS coefs: 0.07304 0.00021 0.06002 0.03145 Iteration 1 RMS(Cart)= 0.00145372 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29357 0.00003 0.00006 0.00008 0.00013 3.29371 R2 3.24118 -0.00001 0.00008 -0.00009 -0.00001 3.24118 R3 2.53439 0.00002 -0.00040 0.00024 -0.00016 2.53423 R4 2.55314 -0.00002 0.00044 -0.00025 0.00020 2.55334 R5 1.84812 -0.00014 0.00033 -0.00041 -0.00009 1.84803 R6 2.60210 0.00005 0.00009 0.00005 0.00014 2.60223 R7 2.55877 0.00005 -0.00006 0.00012 0.00006 2.55883 R8 2.49675 0.00008 -0.00028 0.00025 -0.00003 2.49672 R9 2.56003 -0.00001 0.00035 -0.00022 0.00013 2.56016 R10 2.49699 -0.00002 -0.00007 0.00002 -0.00005 2.49693 R11 2.53534 -0.00005 0.00022 -0.00019 0.00003 2.53537 R12 2.74501 0.00001 -0.00009 0.00005 -0.00004 2.74498 R13 2.45873 0.00003 -0.00016 0.00012 -0.00003 2.45869 R14 2.60143 -0.00000 0.00016 -0.00009 0.00006 2.60150 R15 2.19123 0.00004 -0.00002 0.00004 0.00002 2.19125 R16 2.04118 -0.00000 0.00000 -0.00002 -0.00002 2.04116 R17 2.04012 -0.00001 -0.00000 -0.00003 -0.00003 2.04009 R18 2.86809 0.00001 0.00018 -0.00008 0.00009 2.86818 R19 2.05372 -0.00001 0.00000 -0.00005 -0.00004 2.05368 R20 2.06614 -0.00002 -0.00001 -0.00005 -0.00006 2.06608 R21 2.95571 0.00001 -0.00017 0.00030 0.00013 2.95584 R22 2.78165 -0.00000 -0.00010 0.00001 -0.00009 2.78156 R23 2.80274 -0.00002 -0.00016 -0.00003 -0.00019 2.80255 R24 2.78300 0.00002 0.00001 0.00001 0.00002 2.78302 R25 2.98933 -0.00005 -0.00004 -0.00012 -0.00016 2.98917 R26 2.54336 -0.00002 0.00018 -0.00011 0.00007 2.54342 R27 2.04470 -0.00000 0.00001 -0.00002 -0.00001 2.04469 R28 2.74434 0.00004 -0.00010 0.00005 -0.00005 2.74429 R29 2.54455 0.00000 -0.00002 0.00008 0.00007 2.54461 R30 2.05632 -0.00002 0.00008 -0.00009 -0.00000 2.05632 R31 2.51814 -0.00005 -0.00018 0.00010 -0.00009 2.51806 R32 2.79095 0.00002 0.00003 0.00003 0.00006 2.79101 R33 2.05077 -0.00001 0.00000 -0.00003 -0.00003 2.05075 R34 2.58375 0.00000 -0.00003 0.00002 -0.00000 2.58374 R35 2.04104 -0.00002 0.00003 -0.00007 -0.00004 2.04099 R36 2.78883 0.00001 -0.00009 0.00008 -0.00001 2.78882 R37 2.64578 0.00001 -0.00001 0.00002 0.00001 2.64580 R38 2.64493 -0.00002 0.00018 -0.00012 0.00006 2.64499 R39 2.61813 0.00004 -0.00016 0.00015 -0.00001 2.61812 R40 2.04950 -0.00002 0.00003 -0.00007 -0.00004 2.04946 R41 2.64443 -0.00002 0.00011 -0.00009 0.00003 2.64446 R42 2.04859 -0.00002 0.00004 -0.00007 -0.00003 2.04856 R43 2.64332 0.00000 0.00007 -0.00003 0.00004 2.64336 R44 2.71319 0.00000 -0.00013 0.00006 -0.00007 2.71312 R45 2.61923 0.00003 -0.00019 0.00015 -0.00005 2.61918 R46 2.04878 -0.00002 0.00007 -0.00009 -0.00002 2.04875 R47 2.04734 -0.00000 -0.00003 -0.00000 -0.00003 2.04731 A1 1.55300 -0.00002 0.00014 -0.00017 -0.00003 1.55297 A2 1.86577 0.00001 -0.00040 0.00041 0.00001 1.86578 A3 1.79363 -0.00003 0.00042 -0.00034 0.00008 1.79371 A4 1.79257 0.00004 0.00017 -0.00005 0.00012 1.79270 A5 1.90881 -0.00001 -0.00018 0.00006 -0.00011 1.90870 A6 2.09544 -0.00001 -0.00027 0.00012 -0.00015 2.09530 A7 2.27872 0.00002 0.00046 -0.00019 0.00027 2.27899 A8 1.95051 -0.00001 0.00007 -0.00009 -0.00002 1.95049 A9 2.00205 -0.00002 -0.00028 0.00017 -0.00011 2.00194 A10 2.15757 0.00001 0.00016 -0.00008 0.00008 2.15764 A11 2.12356 0.00001 0.00012 -0.00008 0.00004 2.12360 A12 1.92767 0.00002 -0.00014 0.00016 0.00003 1.92769 A13 2.21118 0.00001 0.00007 0.00003 0.00010 2.21128 A14 2.14432 -0.00003 0.00006 -0.00019 -0.00013 2.14419 A15 1.92755 0.00002 -0.00011 0.00008 -0.00003 1.92752 A16 1.88689 0.00001 0.00016 0.00001 0.00017 1.88707 A17 1.90471 -0.00002 0.00003 -0.00008 -0.00005 1.90466 A18 1.95806 -0.00002 0.00040 -0.00024 0.00016 1.95822 A19 1.87776 -0.00000 -0.00045 0.00021 -0.00024 1.87752 A20 1.90841 0.00000 -0.00003 0.00001 -0.00002 1.90838 A21 1.97435 -0.00002 -0.00045 0.00017 -0.00028 1.97407 A22 2.01241 -0.00000 -0.00008 0.00001 -0.00007 2.01234 A23 2.00494 -0.00000 -0.00001 0.00000 -0.00001 2.00493 A24 2.11675 0.00002 0.00025 -0.00004 0.00021 2.11695 A25 2.10711 0.00002 0.00053 -0.00017 0.00036 2.10748 A26 2.03320 0.00002 -0.00034 0.00009 -0.00026 2.03294 A27 2.16606 -0.00002 -0.00015 -0.00011 -0.00026 2.16579 A28 1.94451 -0.00001 0.00024 -0.00010 0.00013 1.94464 A29 2.07553 0.00001 -0.00003 0.00023 0.00020 2.07573 A30 2.09302 -0.00000 0.00016 -0.00000 0.00015 2.09318 A31 2.09990 0.00002 0.00014 0.00003 0.00018 2.10008 A32 2.08082 -0.00001 0.00000 -0.00005 -0.00005 2.08077 A33 2.10233 -0.00001 -0.00015 0.00003 -0.00013 2.10220 A34 2.11129 -0.00002 0.00024 -0.00020 0.00003 2.11133 A35 2.07609 0.00003 0.00003 0.00008 0.00012 2.07621 A36 2.07976 -0.00002 -0.00028 0.00008 -0.00021 2.07955 A37 2.02334 -0.00002 0.00023 -0.00012 0.00011 2.02346 A38 2.06772 0.00002 -0.00022 0.00013 -0.00009 2.06763 A39 2.17404 0.00001 0.00002 -0.00004 -0.00003 2.17402 A40 2.14728 0.00003 -0.00003 -0.00007 -0.00010 2.14719 A41 2.06606 -0.00001 -0.00026 0.00005 -0.00021 2.06585 A42 2.12388 0.00002 0.00012 -0.00011 0.00001 2.12389 A43 2.08581 -0.00001 0.00017 0.00008 0.00024 2.08605 A44 2.19214 0.00001 -0.00012 0.00014 0.00001 2.19215 A45 2.03066 -0.00002 0.00001 -0.00009 -0.00008 2.03058 A46 2.13710 -0.00001 -0.00014 0.00006 -0.00008 2.13701 A47 1.93185 -0.00001 0.00015 -0.00020 -0.00005 1.93180 A48 1.94166 0.00001 0.00010 -0.00003 0.00007 1.94173 A49 1.99244 0.00001 -0.00011 0.00013 0.00001 1.99246 A50 2.19639 -0.00000 -0.00014 0.00006 -0.00008 2.19631 A51 2.09426 -0.00001 0.00025 -0.00018 0.00007 2.09433 A52 1.93254 0.00003 -0.00018 0.00020 0.00002 1.93257 A53 2.10346 -0.00002 0.00038 -0.00028 0.00010 2.10356 A54 2.24712 -0.00001 -0.00021 0.00008 -0.00013 2.24700 A55 1.99622 -0.00000 0.00008 -0.00007 0.00001 1.99623 A56 2.07703 -0.00000 0.00002 -0.00001 0.00001 2.07703 A57 2.20990 0.00001 -0.00010 0.00008 -0.00002 2.20988 A58 2.11984 0.00001 -0.00005 0.00004 -0.00001 2.11983 A59 2.08708 0.00000 0.00000 0.00000 0.00000 2.08709 A60 2.07626 -0.00001 0.00005 -0.00004 0.00000 2.07626 A61 2.10807 0.00000 -0.00001 0.00001 -0.00000 2.10807 A62 2.10104 0.00000 -0.00002 0.00002 0.00000 2.10104 A63 2.07400 -0.00000 0.00003 -0.00003 -0.00000 2.07400 A64 2.08970 -0.00001 0.00003 -0.00004 -0.00002 2.08968 A65 2.10058 0.00000 -0.00000 -0.00000 -0.00001 2.10057 A66 2.09289 0.00001 -0.00002 0.00005 0.00002 2.09291 A67 2.09459 0.00001 -0.00006 0.00009 0.00002 2.09461 A68 2.09320 -0.00000 0.00002 -0.00003 -0.00002 2.09318 A69 2.09540 -0.00001 0.00005 -0.00005 -0.00001 2.09539 A70 2.09054 -0.00001 0.00009 -0.00010 -0.00001 2.09053 A71 2.09254 0.00001 -0.00008 0.00009 0.00000 2.09254 A72 2.10010 0.00000 -0.00001 0.00002 0.00001 2.10011 A73 2.10718 0.00001 -0.00009 0.00009 0.00000 2.10718 A74 2.07746 -0.00001 0.00004 -0.00004 -0.00001 2.07746 A75 2.09855 -0.00001 0.00005 -0.00005 0.00000 2.09855 A76 3.14108 -0.00001 -0.00054 0.00023 -0.00032 3.14076 A77 3.14174 -0.00000 -0.00002 -0.00012 -0.00015 3.14160 D1 0.00890 0.00000 0.00003 -0.00002 0.00001 0.00891 D2 3.13638 0.00000 -0.00027 0.00025 -0.00003 3.13635 D3 -0.00980 -0.00000 -0.00002 0.00000 -0.00002 -0.00982 D4 3.12090 -0.00000 -0.00008 -0.00007 -0.00015 3.12075 D5 -0.84628 0.00000 -0.00016 0.00020 0.00004 -0.84623 D6 1.69711 0.00001 -0.00048 0.00039 -0.00009 1.69702 D7 2.92130 -0.00001 -0.00046 0.00026 -0.00020 2.92111 D8 -0.00817 -0.00001 -0.00004 -0.00026 -0.00030 -0.00847 D9 3.13380 0.00000 0.00001 0.00007 0.00009 3.13389 D10 0.00759 0.00000 0.00000 0.00004 0.00004 0.00764 D11 -3.12773 -0.00000 0.00024 -0.00017 0.00007 -3.12767 D12 -0.00017 -0.00001 -0.00005 -0.00032 -0.00037 -0.00054 D13 3.12172 -0.00001 0.00048 -0.00048 -0.00000 3.12172 D14 0.00528 0.00001 0.00006 0.00036 0.00042 0.00570 D15 -3.13668 -0.00000 0.00001 0.00004 0.00004 -3.13664 D16 -0.00495 0.00000 0.00003 0.00018 0.00021 -0.00474 D17 3.13066 0.00001 -0.00019 0.00038 0.00019 3.13085 D18 -3.12410 -0.00000 -0.00056 0.00036 -0.00020 -3.12430 D19 0.01151 0.00001 -0.00079 0.00057 -0.00022 0.01129 D20 -0.84511 -0.00001 -0.00122 -0.00019 -0.00141 -0.84653 D21 -2.99341 -0.00001 -0.00175 0.00004 -0.00171 -2.99512 D22 1.21566 -0.00001 -0.00181 0.00006 -0.00175 1.21391 D23 2.27201 -0.00001 -0.00057 -0.00040 -0.00096 2.27105 D24 0.12371 -0.00001 -0.00109 -0.00016 -0.00126 0.12246 D25 -1.95040 -0.00001 -0.00116 -0.00014 -0.00130 -1.95169 D26 -0.00534 -0.00000 -0.00003 0.00003 -0.00000 -0.00534 D27 -3.13372 -0.00000 0.00026 -0.00022 0.00004 -3.13369 D28 -0.00254 -0.00000 0.00001 -0.00003 -0.00002 -0.00256 D29 -3.13433 0.00000 -0.00009 0.00017 0.00008 -3.13425 D30 1.16516 -0.00002 0.00022 0.00004 0.00026 1.16543 D31 -1.33826 -0.00002 0.00071 -0.00019 0.00052 -1.33773 D32 -2.64309 -0.00001 0.00029 0.00006 0.00035 -2.64274 D33 -3.01171 0.00000 0.00061 -0.00004 0.00057 -3.01114 D34 0.76806 0.00000 0.00110 -0.00027 0.00083 0.76889 D35 -0.53678 0.00000 0.00069 -0.00003 0.00066 -0.53612 D36 -0.91206 -0.00001 0.00052 -0.00004 0.00048 -0.91157 D37 2.86771 -0.00001 0.00101 -0.00027 0.00074 2.86845 D38 1.56287 -0.00000 0.00059 -0.00002 0.00057 1.56344 D39 -0.03648 -0.00002 -0.00012 -0.00027 -0.00038 -0.03686 D40 -2.58674 0.00000 0.00031 0.00000 0.00032 -2.58642 D41 2.45407 -0.00002 -0.00074 0.00002 -0.00072 2.45335 D42 -0.09619 -0.00000 -0.00030 0.00029 -0.00002 -0.09620 D43 0.07525 0.00000 -0.00009 0.00014 0.00005 0.07529 D44 2.66581 0.00000 -0.00008 0.00017 0.00009 2.66589 D45 -2.38885 0.00001 -0.00002 0.00007 0.00005 -2.38880 D46 0.20171 0.00000 -0.00001 0.00010 0.00009 0.20180 D47 -2.91819 0.00002 0.00150 0.00022 0.00172 -2.91646 D48 0.24117 0.00002 0.00184 -0.00020 0.00164 0.24281 D49 -0.29536 -0.00000 0.00102 -0.00003 0.00100 -0.29436 D50 2.86399 -0.00001 0.00136 -0.00045 0.00091 2.86490 D51 2.25234 0.00000 0.00164 0.00016 0.00180 2.25414 D52 -0.87149 -0.00000 0.00198 -0.00027 0.00171 -0.86977 D53 0.09772 -0.00002 -0.00222 -0.00023 -0.00245 0.09527 D54 3.11079 -0.00001 -0.00197 -0.00009 -0.00206 3.10873 D55 -2.47828 -0.00001 -0.00164 -0.00003 -0.00167 -2.47995 D56 0.53479 -0.00000 -0.00139 0.00011 -0.00128 0.53351 D57 1.26391 -0.00002 -0.00219 -0.00030 -0.00250 1.26142 D58 -2.00621 -0.00001 -0.00195 -0.00016 -0.00211 -2.00832 D59 -0.21217 -0.00000 -0.00029 -0.00024 -0.00053 -0.21270 D60 -2.55714 0.00000 -0.00049 -0.00000 -0.00049 -2.55763 D61 2.28457 -0.00000 0.00040 -0.00007 0.00033 2.28491 D62 -0.06040 0.00001 0.00021 0.00017 0.00038 -0.06003 D63 3.13575 -0.00000 -0.00037 0.00012 -0.00025 3.13550 D64 -0.19936 -0.00000 -0.00044 -0.00013 -0.00057 -0.19993 D65 -0.02382 0.00000 -0.00071 0.00054 -0.00016 -0.02399 D66 2.92425 0.00000 -0.00078 0.00030 -0.00048 2.92377 D67 -2.82754 0.00000 0.00015 -0.00007 0.00008 -2.82746 D68 0.50783 0.00001 -0.00003 0.00013 0.00010 0.50793 D69 0.50363 0.00001 0.00020 0.00020 0.00040 0.50403 D70 -2.44419 0.00001 0.00002 0.00041 0.00042 -2.44376 D71 -0.26813 -0.00002 -0.00067 -0.00011 -0.00078 -0.26892 D72 2.66643 -0.00002 -0.00051 -0.00031 -0.00081 2.66562 D73 2.74685 0.00002 0.00150 0.00013 0.00163 2.74848 D74 -0.26181 0.00002 0.00127 -0.00003 0.00124 -0.26057 D75 -0.08504 -0.00001 0.00122 -0.00006 0.00116 -0.08388 D76 3.04169 -0.00001 0.00090 0.00023 0.00112 3.04281 D77 1.24297 0.00001 0.00102 0.00024 0.00126 1.24423 D78 -1.91349 0.00002 0.00070 0.00052 0.00122 -1.91227 D79 -2.69910 0.00000 0.00123 -0.00007 0.00116 -2.69794 D80 0.42763 0.00001 0.00091 0.00022 0.00112 0.42875 D81 0.00920 0.00000 0.00001 0.00002 0.00002 0.00922 D82 3.14010 -0.00000 0.00013 -0.00021 -0.00008 3.14002 D83 -3.12037 0.00000 0.00007 0.00010 0.00017 -3.12021 D84 0.01053 -0.00000 0.00019 -0.00012 0.00006 0.01060 D85 -2.95469 0.00000 0.00047 0.00009 0.00056 -2.95413 D86 0.18763 0.00000 0.00056 -0.00001 0.00055 0.18819 D87 0.19803 0.00001 0.00034 0.00032 0.00066 0.19870 D88 -2.94283 0.00000 0.00044 0.00022 0.00066 -2.94217 D89 -3.13189 -0.00000 0.00017 -0.00012 0.00005 -3.13184 D90 0.02267 -0.00000 0.00023 -0.00014 0.00009 0.02276 D91 0.00897 0.00000 0.00008 -0.00002 0.00006 0.00903 D92 -3.11965 0.00000 0.00014 -0.00004 0.00009 -3.11956 D93 3.13379 0.00000 -0.00016 0.00012 -0.00004 3.13374 D94 -0.00706 0.00000 -0.00021 0.00017 -0.00003 -0.00709 D95 -0.00709 -0.00000 -0.00007 0.00002 -0.00005 -0.00714 D96 3.13525 0.00000 -0.00011 0.00008 -0.00004 3.13521 D97 -0.00470 -0.00000 -0.00001 -0.00002 -0.00003 -0.00473 D98 -3.14001 0.00000 -0.00002 0.00002 0.00000 -3.14001 D99 3.12412 -0.00000 -0.00006 0.00000 -0.00006 3.12406 D100 -0.01119 0.00000 -0.00008 0.00004 -0.00003 -0.01123 D101 -0.00156 0.00000 -0.00007 0.00006 -0.00001 -0.00157 D102 -3.13960 0.00000 -0.00012 0.00011 -0.00001 -3.13962 D103 3.13378 -0.00000 -0.00006 0.00002 -0.00004 3.13374 D104 -0.00426 0.00000 -0.00011 0.00006 -0.00004 -0.00430 D105 0.00341 -0.00000 0.00008 -0.00006 0.00002 0.00343 D106 -3.13989 0.00000 0.00004 -0.00001 0.00002 -3.13986 D107 3.14145 -0.00000 0.00013 -0.00010 0.00002 3.14147 D108 -0.00184 -0.00000 0.00008 -0.00005 0.00002 -0.00182 D109 0.00098 0.00000 -0.00001 0.00002 0.00001 0.00098 D110 -3.14138 -0.00000 0.00004 -0.00003 0.00000 -3.14138 D111 -3.13891 -0.00000 0.00004 -0.00003 0.00001 -3.13890 D112 0.00192 -0.00000 0.00008 -0.00008 -0.00000 0.00192 Item Value Threshold Converged? Maximum Force 0.000144 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.005705 0.000006 NO RMS Displacement 0.001454 0.000004 NO Predicted change in Energy=-3.624221D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675679 5.267197 7.281837 2 9 0 -1.113766 8.029615 3.896016 3 9 0 3.893391 9.709114 3.953925 4 8 0 3.115818 5.645797 4.847010 5 1 0 3.306526 5.420130 3.914775 6 7 0 5.277731 7.430073 0.935271 7 7 0 4.409207 6.016378 2.459068 8 7 0 4.980725 7.079809 3.073807 9 7 0 2.050140 7.513014 8.466343 10 7 0 -0.483640 9.387397 15.401810 11 6 0 4.610899 6.277171 1.179538 12 6 0 5.487496 7.908879 2.148667 13 6 0 4.949478 7.186067 4.522157 14 6 0 3.544734 6.939805 5.041481 15 6 0 2.434149 8.035764 4.931537 16 6 0 1.071353 7.563840 4.585851 17 6 0 0.120756 8.442791 4.217997 18 6 0 0.361132 9.863067 4.402305 19 6 0 1.648498 10.254274 4.348996 20 6 0 2.670291 9.403885 4.440256 21 6 0 3.085184 7.562847 6.293375 22 6 0 2.305920 6.890668 7.352752 23 6 0 1.026091 5.483496 8.854419 24 6 0 1.324552 6.728517 9.334249 25 6 0 0.937608 7.282261 10.646333 26 6 0 0.398597 6.470560 11.651758 27 6 0 0.029425 7.007240 12.874524 28 6 0 0.201431 8.375524 13.112212 29 6 0 0.745877 9.195331 12.118151 30 6 0 1.109722 8.648370 10.897710 31 6 0 -0.177399 8.935781 14.378660 32 1 0 4.264314 5.610714 0.403393 33 1 0 5.985351 8.833147 2.400337 34 1 0 0.846414 6.507359 4.648909 35 1 0 -0.459904 10.487349 4.749090 36 1 0 3.719790 8.340800 6.705370 37 1 0 0.459198 4.694962 9.327017 38 1 0 0.274231 5.405542 11.489077 39 1 0 -0.385885 6.372054 13.648621 40 1 0 0.879779 10.254846 12.304933 41 1 0 1.532265 9.276397 10.122617 42 1 0 5.322391 8.169124 4.797074 43 1 0 5.599448 6.419043 4.951774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.184182 0.000000 3 F 5.976946 5.281637 0.000000 4 O 2.854071 4.947359 4.232348 0.000000 5 H 3.744350 5.133103 4.329126 0.977935 0.000000 6 N 7.611289 7.069419 4.027741 4.812402 4.099142 7 N 5.593975 6.051543 4.017084 2.740886 1.921068 8 N 5.649462 6.222618 2.978279 2.945933 2.502940 9 N 2.566508 5.582567 5.346247 4.209719 5.164827 10 N 9.358026 11.602754 12.260342 11.762630 12.730142 11 C 6.846431 6.574351 4.471049 4.010518 3.149195 12 C 6.917938 6.829675 3.006821 4.245875 3.750951 13 C 4.692085 6.153580 2.793559 2.416666 2.487315 14 C 3.363061 4.919491 2.995566 1.377042 1.906730 15 C 3.710007 3.695949 2.425947 2.486717 2.938773 16 C 3.592787 2.338282 3.600755 2.815481 3.168886 17 C 4.678600 1.341055 3.988244 4.145990 4.401995 18 C 5.580480 2.406906 3.563931 5.056820 5.352824 19 C 5.785605 3.575528 2.343678 4.862006 5.128991 20 C 5.116251 4.062499 1.351169 3.806202 4.068320 21 C 2.869454 4.857610 3.276079 2.401664 3.209044 22 C 1.742954 4.994044 4.692093 2.912796 3.870837 23 C 1.715156 5.970550 7.077578 4.522458 5.441000 24 C 2.543844 6.100215 6.665642 4.951387 5.916992 25 C 3.990622 7.094607 7.708087 6.407399 7.375173 26 C 4.709058 8.054155 9.053091 7.373474 8.331888 27 C 6.084082 9.108553 10.089968 8.707487 9.671371 28 C 6.769666 9.315989 9.964099 9.179250 10.147355 29 C 6.299579 8.510033 8.765011 8.431210 9.386397 30 C 4.982687 7.372277 7.555802 7.046335 8.000553 31 C 8.201055 10.563321 11.218043 10.607621 11.575424 32 H 7.357447 6.853702 5.435140 4.589772 3.644651 33 H 7.424171 7.299327 2.749045 4.937573 4.595466 34 H 3.026218 2.593533 4.474183 2.435514 2.788041 35 H 6.182678 2.682485 4.493230 6.019635 6.368578 36 H 3.736006 5.599336 3.077803 3.328863 4.060606 37 H 2.447456 6.564289 8.112061 5.294542 6.158369 38 H 4.436672 8.152721 9.401999 7.228374 8.158742 39 H 6.782823 9.919204 11.110145 9.500406 10.454081 40 H 7.123313 8.923887 8.894888 9.047863 9.982902 41 H 4.915718 6.879426 6.619285 6.597039 7.520379 42 H 5.281452 6.500421 2.263738 3.352407 3.521239 43 H 4.706581 6.983968 3.838086 2.603326 2.707524 6 7 8 9 10 6 N 0.000000 7 N 2.252737 0.000000 8 N 2.187289 1.354778 0.000000 9 N 8.193978 6.625139 6.152678 0.000000 10 N 15.694115 14.241429 13.680786 7.618008 0.000000 11 C 1.354073 1.321321 2.090276 7.821913 15.424035 12 C 1.321207 2.200140 1.341662 7.203135 14.611169 13 C 3.610130 2.432366 1.452579 4.906084 12.358457 14 C 4.483816 2.875568 2.439962 3.780484 11.382219 15 C 4.941959 3.753915 3.293943 3.593826 10.952946 16 C 5.571198 4.249602 4.219450 4.002352 11.078281 17 C 6.196473 5.231838 5.175538 4.757673 11.239895 18 C 6.489432 5.912706 5.554464 4.989178 11.042147 19 C 5.727212 5.399361 4.775675 4.962697 11.289914 20 C 4.793703 4.292335 3.550580 4.491031 11.406280 21 C 5.790870 4.341258 3.767230 2.407403 9.951335 22 C 7.092720 5.397810 5.049726 1.301085 8.877084 23 C 9.196657 7.254650 7.183511 2.306127 7.770975 24 C 9.309277 7.569040 7.258385 1.376653 6.866912 25 C 10.637822 8.982526 8.586673 2.458319 5.391298 26 C 11.813963 10.039763 9.744144 3.736465 4.832097 27 C 13.048727 11.342224 10.980652 4.875568 3.509352 28 C 13.226511 11.694462 11.193307 5.074027 2.595277 29 C 12.194697 10.808498 10.208307 4.226937 3.511554 30 C 10.867692 9.435288 8.868963 2.843407 4.834447 31 C 14.585963 13.101014 12.563861 6.476241 1.159558 32 H 2.149413 2.100322 3.130910 8.575107 16.178964 33 H 2.148432 3.228291 2.130029 7.350174 14.532492 34 H 5.854834 4.210696 4.461074 4.127117 11.211090 35 H 7.537414 6.995858 6.634633 5.381910 10.709383 36 H 6.045713 4.889716 4.045776 2.563979 9.715568 37 H 10.055869 8.032275 8.076778 3.348622 7.733757 38 H 11.853968 9.950488 9.786267 4.090502 5.633739 39 H 13.957980 12.178896 11.879736 5.838836 3.489344 40 H 12.513614 11.285501 10.588310 4.860264 3.493139 41 H 10.091817 8.811045 8.148780 2.474058 5.652085 42 H 3.932138 3.306734 2.067121 4.960004 12.151321 43 H 4.154273 2.791487 2.084753 5.113370 12.450635 11 12 13 14 15 11 C 0.000000 12 C 2.090479 0.000000 13 C 3.480493 2.538774 0.000000 14 C 4.060837 3.616877 1.517778 0.000000 15 C 4.680639 4.133206 2.686346 1.564165 0.000000 16 C 5.078078 5.055812 3.897002 2.591261 1.483045 17 C 5.838110 5.776598 4.998843 3.828932 2.454913 18 C 6.426927 5.931049 5.313531 4.369134 2.813632 19 C 5.885459 5.008016 4.510027 3.880844 2.424539 20 C 4.916765 3.927221 3.181213 2.682874 1.472711 21 C 5.489272 4.803066 2.598994 1.471940 1.581803 22 C 6.617997 6.183986 3.884318 2.622794 2.681412 23 C 8.507912 8.411523 6.087710 4.796133 4.887300 24 C 8.803585 8.387845 6.041993 4.837531 4.724826 25 C 10.204092 9.659423 7.321878 6.191022 5.955359 26 C 11.289300 10.875403 8.488444 7.335812 7.194075 27 C 12.581559 12.068451 9.695409 8.585949 8.362512 28 C 12.893223 12.180294 9.886749 8.853003 8.486691 29 C 11.962747 11.114339 8.911034 7.937270 7.472770 30 C 10.598287 9.811091 7.584836 6.568401 6.142037 31 C 14.290306 13.517333 11.247090 10.247981 9.842681 32 H 1.080133 3.134281 4.462668 4.878128 5.452931 33 H 3.148409 1.079569 2.878892 4.064111 4.433263 34 H 5.124536 5.454824 4.160751 2.760807 2.221891 35 H 7.495355 6.984431 6.341244 5.357956 3.797249 36 H 5.965523 4.906616 2.758978 2.182192 2.211878 37 H 9.280163 9.334974 7.032418 5.738089 5.863585 38 H 11.218423 10.985813 8.577073 7.390646 7.388142 39 H 13.433350 13.004129 10.602880 9.479186 9.311717 40 H 12.390221 11.396682 9.303304 8.417198 7.855404 41 H 9.922299 9.005434 6.885636 5.943706 5.412937 42 H 4.143944 2.666279 1.086758 2.175092 2.894444 43 H 3.902195 3.176406 1.093325 2.121578 3.554338 16 17 18 19 20 16 C 0.000000 17 C 1.345922 0.000000 18 C 2.413410 1.452217 0.000000 19 C 2.761817 2.373316 1.346550 0.000000 20 C 2.442042 2.733722 2.354677 1.332498 0.000000 21 C 2.640294 3.724155 4.035792 3.617797 2.644922 22 C 3.103717 4.124405 4.617629 4.557257 3.864151 23 C 4.748742 5.574358 6.280456 6.591399 6.128432 24 C 4.827955 5.528462 5.922639 6.114626 5.737576 25 C 6.068494 6.583129 6.780913 6.999620 6.783722 26 C 7.181566 7.695953 8.004066 8.319199 8.109917 27 C 8.372426 8.775227 8.946747 9.265487 9.157236 28 C 8.608973 8.894835 8.837464 9.078417 9.075000 29 C 7.713834 7.960498 7.754236 7.892772 7.918140 30 C 6.404470 6.755656 6.650275 6.764234 6.686172 31 C 9.966981 10.176985 10.033820 10.279421 10.348930 32 H 5.612723 6.304041 7.022010 6.631208 5.764140 33 H 5.525847 6.152214 6.058089 4.962375 3.934035 34 H 1.082001 2.111435 3.399571 3.843521 3.429275 35 H 3.304285 2.190764 1.088158 2.158648 3.326770 36 H 3.479978 4.376126 4.347642 3.674796 2.713363 37 H 5.575288 6.345301 7.139447 7.556525 7.137459 38 H 7.276550 7.881436 8.372540 8.739540 8.450665 39 H 9.256224 9.668573 9.911587 10.280728 10.164950 40 H 8.176945 8.322151 7.929314 7.992988 8.110686 41 H 5.813869 6.127953 5.868365 5.857000 5.796602 42 H 4.299105 5.240919 5.257316 4.248071 2.947132 43 H 4.684881 5.886430 6.293105 5.539164 4.213181 21 22 23 24 25 21 C 0.000000 22 C 1.476941 0.000000 23 C 3.888767 2.423448 0.000000 24 C 3.611488 2.217139 1.367258 0.000000 25 C 4.862001 3.587938 2.540540 1.475779 0.000000 26 C 6.092873 4.721845 3.032021 2.508940 1.400097 27 C 7.277217 5.973775 4.413207 3.780025 2.421832 28 C 7.448021 6.309124 5.212744 4.271655 2.796022 29 C 6.485782 5.518535 4.950575 3.764325 2.421331 30 C 5.126471 4.133658 3.768084 2.485235 1.399666 31 C 8.826168 7.727402 6.624493 5.707360 4.231741 32 H 6.316095 7.332610 9.051083 9.468467 10.898572 33 H 5.018005 6.468218 8.801681 8.615779 9.791905 34 H 2.971602 3.096426 4.332077 4.714864 6.047966 35 H 4.848214 5.231152 6.640817 6.191670 6.855881 36 H 1.085208 2.126268 4.476451 3.904821 4.938850 37 H 4.931891 3.482704 1.080047 2.210031 2.943398 38 H 6.288937 4.841750 2.740947 2.738014 2.161565 39 H 8.219851 6.866785 5.076178 4.654725 3.404973 40 H 6.946186 6.154321 5.890097 4.632254 3.404490 41 H 4.473355 3.736629 4.031208 2.675137 2.145803 42 H 2.758910 4.155122 6.490981 6.216432 7.363877 43 H 3.070783 4.102981 6.084528 6.129976 7.409852 26 27 28 29 30 26 C 0.000000 27 C 1.385450 0.000000 28 C 2.408462 1.399387 0.000000 29 C 2.786126 2.423457 1.398807 0.000000 30 C 2.411875 2.787139 2.409037 1.386011 0.000000 31 C 3.720898 2.454479 1.435720 2.455546 3.722406 32 H 11.925134 13.244383 13.625904 12.746153 11.371433 33 H 11.062659 12.186697 12.182258 11.046229 9.798533 34 H 7.017249 8.281190 8.691004 7.938821 6.610656 35 H 8.032337 8.852868 8.650952 7.578012 6.606897 36 H 6.244588 7.311337 7.309424 6.234788 4.948007 37 H 2.925892 4.256307 5.285895 5.303389 4.303451 38 H 1.084526 2.131862 3.385361 3.870489 3.400543 39 H 2.147691 1.084052 2.155590 3.405013 3.871171 40 H 3.870270 3.405066 2.154925 1.084154 2.148003 41 H 3.390604 3.870477 3.394167 2.146423 1.083388 42 H 8.609040 9.726802 9.767720 8.694582 7.429268 43 H 8.481821 9.702634 9.977933 9.089658 7.776997 31 32 33 34 35 31 C 0.000000 32 H 15.036388 0.000000 33 H 13.471090 4.163391 0.000000 34 H 10.080352 5.523623 6.072400 0.000000 35 H 9.757858 8.061321 7.056510 4.190086 0.000000 36 H 8.626788 6.889469 4.889630 3.980808 5.089651 37 H 6.626379 9.744155 9.779664 5.031840 7.440020 38 H 4.584349 11.783685 11.268121 6.951927 8.472965 39 H 2.673784 14.058451 13.159541 9.084695 9.805242 40 H 2.675426 13.216266 11.233393 8.524053 7.677211 41 H 4.599225 10.740793 8.925248 6.172475 5.857468 42 H 11.074397 5.193209 2.573867 4.776797 6.229880 43 H 11.338965 4.808716 3.533645 4.763493 7.301229 36 37 38 39 40 36 H 0.000000 37 H 5.549471 0.000000 38 H 6.585702 2.283340 0.000000 39 H 8.303088 4.712013 2.456324 0.000000 40 H 6.563866 6.321169 4.954600 4.299241 0.000000 41 H 4.163915 4.772211 4.293411 4.954514 2.479032 42 H 2.497878 7.499389 8.826336 10.684744 8.969671 43 H 3.209573 6.966877 8.492435 10.557536 9.542411 41 42 43 41 H 0.000000 42 H 6.629670 0.000000 43 H 7.172452 1.778616 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): 0.3241386 0.0641920 0.0618362 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 2862.2777110488 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 = 2862.2436164649 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000781 0.000272 -0.000237 Rot= 1.000000 -0.000009 0.000023 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= 36603147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 983. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1803 1310. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 983. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2251 2160. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474531 A.U. after 8 cycles NFock= 8 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 -0.000012301 -0.000029021 0.000002716 2 9 -0.000061320 -0.000043706 -0.000014243 3 9 -0.000058643 -0.000009203 0.000036405 4 8 0.000009770 -0.000017846 -0.000109926 5 1 -0.000014324 0.000008626 0.000103287 6 7 0.000011144 0.000031594 -0.000120770 7 7 -0.000011684 0.000029091 0.000043526 8 7 0.000046399 -0.000055356 -0.000086050 9 7 -0.000011098 0.000014236 0.000034756 10 7 -0.000000034 0.000011173 0.000012703 11 6 0.000019653 -0.000011568 0.000062236 12 6 -0.000054473 -0.000008264 0.000103046 13 6 -0.000032269 0.000008559 0.000008036 14 6 0.000077737 0.000022327 -0.000028596 15 6 -0.000055602 -0.000024196 0.000108648 16 6 -0.000033588 0.000042412 -0.000009735 17 6 0.000097485 0.000005978 0.000002784 18 6 -0.000033352 0.000032938 0.000009787 19 6 -0.000001095 -0.000032102 -0.000032870 20 6 0.000082393 0.000047925 -0.000031433 21 6 -0.000026831 -0.000007400 -0.000042216 22 6 0.000003136 -0.000024173 -0.000001432 23 6 0.000018530 0.000030958 -0.000014093 24 6 0.000009154 0.000001582 -0.000007852 25 6 0.000002477 0.000042819 0.000005276 26 6 0.000017764 -0.000011831 -0.000039211 27 6 -0.000013448 0.000040783 0.000055219 28 6 0.000013407 -0.000034558 -0.000047034 29 6 -0.000014967 0.000036583 0.000052450 30 6 -0.000003297 -0.000073257 -0.000029771 31 6 -0.000011756 -0.000008799 0.000012069 32 1 0.000001665 0.000002213 -0.000003391 33 1 0.000006705 -0.000001997 0.000004298 34 1 0.000002248 -0.000005472 -0.000004752 35 1 0.000018042 -0.000002743 0.000010346 36 1 0.000006122 0.000007241 -0.000009839 37 1 0.000004199 -0.000007925 -0.000011481 38 1 0.000000562 0.000001487 0.000000441 39 1 0.000003066 0.000002961 -0.000004478 40 1 -0.000002033 -0.000011466 -0.000002864 41 1 0.000000901 0.000003249 -0.000007975 42 1 -0.000004501 -0.000000227 0.000001767 43 1 0.000004059 -0.000003626 -0.000009784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120770 RMS 0.000035957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103269 RMS 0.000017018 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= -3.60D-07 DEPred=-3.62D-07 R= 9.92D-01 Trust test= 9.92D-01 RLast= 8.62D-03 DXMaxT set to 2.06D-01 ITU= 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00219 0.00748 0.01068 0.01091 0.01154 Eigenvalues --- 0.01458 0.01493 0.01615 0.01653 0.01711 Eigenvalues --- 0.01787 0.01835 0.01872 0.02010 0.02072 Eigenvalues --- 0.02098 0.02105 0.02153 0.02158 0.02187 Eigenvalues --- 0.02188 0.02212 0.02213 0.02217 0.02276 Eigenvalues --- 0.02376 0.02387 0.02451 0.02499 0.02512 Eigenvalues --- 0.02535 0.02584 0.02636 0.02821 0.02923 Eigenvalues --- 0.04507 0.04550 0.05221 0.05677 0.06528 Eigenvalues --- 0.07347 0.09173 0.09321 0.10987 0.12602 Eigenvalues --- 0.12973 0.15787 0.15917 0.15986 0.15991 Eigenvalues --- 0.16000 0.16001 0.16005 0.16016 0.16090 Eigenvalues --- 0.16903 0.17438 0.17751 0.20294 0.20883 Eigenvalues --- 0.22021 0.22626 0.22946 0.23138 0.23425 Eigenvalues --- 0.23907 0.24150 0.24287 0.24590 0.24775 Eigenvalues --- 0.24991 0.24999 0.25194 0.25781 0.26278 Eigenvalues --- 0.27171 0.30079 0.30525 0.30714 0.32067 Eigenvalues --- 0.33292 0.33455 0.33955 0.34446 0.34944 Eigenvalues --- 0.34977 0.35159 0.35217 0.35329 0.35386 Eigenvalues --- 0.35393 0.35430 0.35436 0.35662 0.35729 Eigenvalues --- 0.35936 0.35942 0.36151 0.36575 0.40422 Eigenvalues --- 0.41941 0.42541 0.45775 0.45836 0.46363 Eigenvalues --- 0.46780 0.47886 0.48257 0.49335 0.49572 Eigenvalues --- 0.50101 0.51255 0.51771 0.53180 0.54326 Eigenvalues --- 0.55342 0.56547 0.57596 0.59674 0.62781 Eigenvalues --- 0.63412 0.65835 1.28273 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.94560873D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18100 0.19368 -0.18584 -0.17944 -0.10047 RFO-DIIS coefs: 0.01796 0.07126 -0.01773 0.01112 0.00846 Iteration 1 RMS(Cart)= 0.00072855 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29371 0.00001 0.00010 -0.00002 0.00009 3.29379 R2 3.24118 -0.00001 0.00000 -0.00003 -0.00003 3.24115 R3 2.53423 0.00007 -0.00021 0.00019 -0.00002 2.53421 R4 2.55334 -0.00007 0.00019 -0.00017 0.00003 2.55337 R5 1.84803 -0.00010 -0.00003 -0.00014 -0.00017 1.84786 R6 2.60223 0.00001 0.00016 -0.00006 0.00010 2.60233 R7 2.55883 0.00003 0.00005 0.00003 0.00008 2.55890 R8 2.49672 0.00006 -0.00012 0.00016 0.00004 2.49676 R9 2.56016 -0.00006 0.00014 -0.00012 0.00002 2.56018 R10 2.49693 -0.00000 -0.00006 0.00003 -0.00003 2.49690 R11 2.53537 -0.00005 0.00009 -0.00012 -0.00003 2.53534 R12 2.74498 -0.00000 -0.00004 0.00002 -0.00001 2.74497 R13 2.45869 0.00003 -0.00005 0.00006 0.00000 2.45870 R14 2.60150 -0.00002 0.00012 -0.00009 0.00003 2.60153 R15 2.19125 0.00002 0.00001 0.00000 0.00002 2.19126 R16 2.04116 0.00000 -0.00005 0.00004 -0.00001 2.04114 R17 2.04009 0.00000 -0.00005 0.00003 -0.00002 2.04007 R18 2.86818 -0.00002 0.00010 -0.00009 0.00001 2.86820 R19 2.05368 -0.00000 -0.00003 0.00000 -0.00003 2.05365 R20 2.06608 0.00000 -0.00009 0.00005 -0.00004 2.06605 R21 2.95584 0.00003 -0.00017 0.00024 0.00007 2.95592 R22 2.78156 0.00000 -0.00004 0.00002 -0.00002 2.78154 R23 2.80255 -0.00000 -0.00006 0.00000 -0.00006 2.80249 R24 2.78302 0.00003 0.00007 0.00004 0.00010 2.78312 R25 2.98917 -0.00003 -0.00020 -0.00005 -0.00025 2.98892 R26 2.54342 -0.00003 0.00007 -0.00008 -0.00000 2.54342 R27 2.04469 0.00000 -0.00002 0.00002 -0.00000 2.04468 R28 2.74429 0.00002 0.00005 -0.00001 0.00004 2.74433 R29 2.54461 0.00000 -0.00005 0.00004 -0.00001 2.54460 R30 2.05632 -0.00001 -0.00001 -0.00002 -0.00003 2.05629 R31 2.51806 -0.00001 -0.00016 0.00007 -0.00009 2.51797 R32 2.79101 0.00001 0.00004 0.00001 0.00004 2.79106 R33 2.05075 0.00000 -0.00005 0.00003 -0.00001 2.05073 R34 2.58374 0.00000 -0.00001 0.00000 -0.00001 2.58373 R35 2.04099 -0.00000 -0.00005 0.00002 -0.00003 2.04097 R36 2.78882 0.00001 -0.00003 0.00003 0.00000 2.78882 R37 2.64580 -0.00000 0.00003 -0.00002 0.00001 2.64581 R38 2.64499 -0.00004 0.00013 -0.00013 -0.00000 2.64498 R39 2.61812 0.00005 -0.00008 0.00011 0.00003 2.61815 R40 2.04946 -0.00000 -0.00005 0.00002 -0.00003 2.04943 R41 2.64446 -0.00003 0.00008 -0.00009 -0.00001 2.64444 R42 2.04856 -0.00001 -0.00003 -0.00000 -0.00003 2.04853 R43 2.64336 -0.00001 0.00006 -0.00005 0.00001 2.64337 R44 2.71312 0.00003 -0.00011 0.00010 -0.00001 2.71311 R45 2.61918 0.00005 -0.00012 0.00013 0.00001 2.61919 R46 2.04875 -0.00001 -0.00001 -0.00002 -0.00003 2.04872 R47 2.04731 0.00001 -0.00006 0.00005 -0.00001 2.04729 A1 1.55297 -0.00002 0.00007 -0.00010 -0.00003 1.55295 A2 1.86578 0.00002 -0.00009 0.00017 0.00008 1.86586 A3 1.79371 -0.00007 0.00008 -0.00012 -0.00004 1.79367 A4 1.79270 -0.00002 -0.00001 0.00003 0.00002 1.79271 A5 1.90870 0.00003 -0.00002 0.00002 -0.00000 1.90869 A6 2.09530 -0.00002 -0.00025 0.00015 -0.00009 2.09520 A7 2.27899 -0.00002 0.00028 -0.00018 0.00009 2.27908 A8 1.95049 -0.00001 -0.00000 -0.00002 -0.00002 1.95047 A9 2.00194 0.00003 -0.00001 0.00001 0.00000 2.00194 A10 2.15764 -0.00002 0.00005 -0.00005 0.00000 2.15765 A11 2.12360 -0.00001 -0.00004 0.00003 -0.00000 2.12360 A12 1.92769 0.00002 -0.00003 0.00005 0.00003 1.92772 A13 2.21128 -0.00000 0.00009 -0.00002 0.00007 2.21135 A14 2.14419 -0.00001 -0.00006 -0.00003 -0.00009 2.14410 A15 1.92752 0.00001 -0.00006 0.00007 0.00001 1.92753 A16 1.88707 0.00001 0.00015 -0.00005 0.00010 1.88717 A17 1.90466 -0.00002 0.00001 -0.00009 -0.00007 1.90458 A18 1.95822 -0.00001 0.00026 -0.00021 0.00005 1.95826 A19 1.87752 0.00001 -0.00032 0.00023 -0.00009 1.87743 A20 1.90838 0.00000 -0.00004 0.00004 -0.00001 1.90838 A21 1.97407 -0.00001 -0.00026 0.00013 -0.00013 1.97394 A22 2.01234 0.00000 -0.00006 0.00002 -0.00004 2.01230 A23 2.00493 -0.00000 -0.00006 -0.00001 -0.00007 2.00486 A24 2.11695 0.00001 0.00022 -0.00003 0.00019 2.11714 A25 2.10748 0.00001 0.00033 -0.00014 0.00019 2.10767 A26 2.03294 0.00002 -0.00013 0.00002 -0.00011 2.03283 A27 2.16579 -0.00002 -0.00014 -0.00008 -0.00022 2.16557 A28 1.94464 -0.00001 0.00004 -0.00003 0.00001 1.94466 A29 2.07573 0.00002 0.00009 0.00013 0.00022 2.07595 A30 2.09318 -0.00000 0.00010 0.00001 0.00010 2.09328 A31 2.10008 0.00001 0.00019 -0.00004 0.00015 2.10023 A32 2.08077 -0.00001 -0.00009 0.00002 -0.00007 2.08070 A33 2.10220 -0.00001 -0.00010 0.00003 -0.00008 2.10212 A34 2.11133 -0.00003 0.00013 -0.00015 -0.00002 2.11131 A35 2.07621 0.00002 0.00008 0.00004 0.00012 2.07633 A36 2.07955 0.00001 -0.00022 0.00009 -0.00013 2.07942 A37 2.02346 -0.00002 -0.00009 -0.00001 -0.00010 2.02336 A38 2.06763 0.00002 -0.00005 0.00010 0.00005 2.06768 A39 2.17402 -0.00000 0.00010 -0.00009 0.00001 2.17402 A40 2.14719 0.00002 0.00023 -0.00008 0.00015 2.14734 A41 2.06585 0.00001 -0.00014 0.00007 -0.00007 2.06578 A42 2.12389 0.00000 0.00016 -0.00009 0.00007 2.12396 A43 2.08605 -0.00001 -0.00002 0.00003 0.00001 2.08606 A44 2.19215 0.00001 -0.00008 0.00009 0.00002 2.19217 A45 2.03058 -0.00002 -0.00005 -0.00005 -0.00009 2.03049 A46 2.13701 -0.00001 -0.00003 0.00003 0.00001 2.13702 A47 1.93180 -0.00001 0.00011 -0.00015 -0.00003 1.93176 A48 1.94173 0.00001 0.00005 -0.00002 0.00003 1.94176 A49 1.99246 0.00001 -0.00006 0.00007 0.00001 1.99247 A50 2.19631 0.00001 -0.00010 0.00006 -0.00003 2.19628 A51 2.09433 -0.00002 0.00015 -0.00013 0.00002 2.09435 A52 1.93257 0.00003 -0.00008 0.00012 0.00004 1.93261 A53 2.10356 -0.00003 0.00018 -0.00018 -0.00000 2.10356 A54 2.24700 0.00000 -0.00010 0.00007 -0.00004 2.24696 A55 1.99623 -0.00001 0.00006 -0.00006 -0.00000 1.99623 A56 2.07703 -0.00000 0.00001 -0.00001 0.00000 2.07704 A57 2.20988 0.00001 -0.00008 0.00007 -0.00000 2.20987 A58 2.11983 0.00001 -0.00005 0.00005 -0.00001 2.11983 A59 2.08709 -0.00000 0.00001 -0.00001 0.00001 2.08710 A60 2.07626 -0.00001 0.00004 -0.00004 -0.00000 2.07626 A61 2.10807 0.00000 -0.00002 0.00001 -0.00000 2.10807 A62 2.10104 -0.00000 0.00002 -0.00002 0.00001 2.10105 A63 2.07400 -0.00000 -0.00001 0.00000 -0.00000 2.07399 A64 2.08968 -0.00000 -0.00003 0.00001 -0.00002 2.08966 A65 2.10057 0.00000 -0.00003 0.00002 -0.00001 2.10056 A66 2.09291 0.00000 0.00006 -0.00003 0.00003 2.09294 A67 2.09461 0.00000 0.00005 -0.00001 0.00004 2.09465 A68 2.09318 -0.00000 -0.00003 0.00001 -0.00002 2.09316 A69 2.09539 -0.00000 -0.00002 0.00000 -0.00002 2.09537 A70 2.09053 -0.00001 -0.00002 -0.00002 -0.00004 2.09049 A71 2.09254 0.00001 0.00003 0.00000 0.00003 2.09257 A72 2.10011 0.00000 -0.00001 0.00002 0.00001 2.10012 A73 2.10718 0.00001 -0.00002 0.00005 0.00002 2.10720 A74 2.07746 -0.00001 0.00004 -0.00005 -0.00001 2.07745 A75 2.09855 -0.00000 -0.00002 0.00000 -0.00001 2.09853 A76 3.14076 0.00002 -0.00036 0.00030 -0.00007 3.14069 A77 3.14160 0.00001 -0.00002 0.00019 0.00016 3.14176 D1 0.00891 -0.00000 0.00007 -0.00012 -0.00005 0.00886 D2 3.13635 0.00000 -0.00016 0.00017 0.00001 3.13637 D3 -0.00982 0.00000 -0.00006 0.00011 0.00005 -0.00977 D4 3.12075 -0.00000 -0.00006 0.00003 -0.00004 3.12072 D5 -0.84623 0.00001 0.00018 0.00014 0.00031 -0.84592 D6 1.69702 0.00002 0.00011 0.00030 0.00041 1.69744 D7 2.92111 -0.00000 0.00003 0.00021 0.00024 2.92135 D8 -0.00847 0.00001 -0.00001 0.00013 0.00012 -0.00835 D9 3.13389 -0.00000 -0.00002 -0.00003 -0.00005 3.13384 D10 0.00764 -0.00000 -0.00002 0.00004 0.00002 0.00766 D11 -3.12767 -0.00001 -0.00008 -0.00008 -0.00016 -3.12783 D12 -0.00054 0.00001 -0.00004 0.00025 0.00020 -0.00034 D13 3.12172 0.00000 0.00026 -0.00016 0.00010 3.12182 D14 0.00570 -0.00001 0.00004 -0.00023 -0.00020 0.00550 D15 -3.13664 -0.00000 0.00005 -0.00008 -0.00004 -3.13667 D16 -0.00474 -0.00001 0.00004 -0.00019 -0.00015 -0.00489 D17 3.13085 -0.00000 0.00010 -0.00007 0.00003 3.13088 D18 -3.12430 0.00000 -0.00029 0.00027 -0.00002 -3.12433 D19 0.01129 0.00001 -0.00023 0.00039 0.00015 0.01144 D20 -0.84653 -0.00001 -0.00092 -0.00005 -0.00097 -0.84750 D21 -2.99512 -0.00000 -0.00131 0.00020 -0.00111 -2.99623 D22 1.21391 0.00000 -0.00135 0.00023 -0.00112 1.21279 D23 2.27105 -0.00001 -0.00056 -0.00055 -0.00110 2.26995 D24 0.12246 -0.00001 -0.00094 -0.00030 -0.00124 0.12122 D25 -1.95169 -0.00001 -0.00098 -0.00027 -0.00125 -1.95294 D26 -0.00534 -0.00000 -0.00006 0.00010 0.00004 -0.00530 D27 -3.13369 -0.00000 0.00016 -0.00018 -0.00002 -3.13371 D28 -0.00256 0.00000 0.00001 -0.00000 0.00000 -0.00256 D29 -3.13425 0.00000 -0.00001 0.00005 0.00004 -3.13421 D30 1.16543 -0.00001 -0.00016 0.00010 -0.00006 1.16537 D31 -1.33773 -0.00002 0.00003 -0.00010 -0.00007 -1.33780 D32 -2.64274 -0.00000 -0.00018 0.00008 -0.00010 -2.64284 D33 -3.01114 -0.00000 0.00017 -0.00005 0.00011 -3.01103 D34 0.76889 -0.00001 0.00035 -0.00025 0.00010 0.76899 D35 -0.53612 0.00000 0.00014 -0.00007 0.00007 -0.53605 D36 -0.91157 0.00000 0.00006 0.00002 0.00008 -0.91150 D37 2.86845 -0.00001 0.00024 -0.00018 0.00007 2.86852 D38 1.56344 0.00001 0.00004 0.00000 0.00004 1.56348 D39 -0.03686 -0.00002 -0.00026 -0.00019 -0.00045 -0.03732 D40 -2.58642 -0.00000 0.00017 -0.00001 0.00016 -2.58626 D41 2.45335 -0.00001 -0.00052 0.00005 -0.00047 2.45289 D42 -0.09620 0.00000 -0.00008 0.00023 0.00014 -0.09606 D43 0.07529 0.00001 0.00003 0.00007 0.00011 0.07540 D44 2.66589 0.00000 -0.00010 0.00012 0.00002 2.66591 D45 -2.38880 0.00001 0.00012 0.00005 0.00017 -2.38863 D46 0.20180 -0.00000 -0.00001 0.00009 0.00008 0.20188 D47 -2.91646 0.00001 0.00092 0.00012 0.00103 -2.91543 D48 0.24281 0.00001 0.00096 -0.00013 0.00083 0.24364 D49 -0.29436 -0.00000 0.00048 -0.00006 0.00043 -0.29394 D50 2.86490 -0.00001 0.00053 -0.00030 0.00023 2.86513 D51 2.25414 -0.00000 0.00088 0.00010 0.00098 2.25512 D52 -0.86977 -0.00000 0.00092 -0.00014 0.00078 -0.86899 D53 0.09527 -0.00001 -0.00125 -0.00012 -0.00137 0.09390 D54 3.10873 -0.00001 -0.00125 -0.00002 -0.00127 3.10746 D55 -2.47995 -0.00000 -0.00079 0.00003 -0.00075 -2.48070 D56 0.53351 -0.00000 -0.00079 0.00013 -0.00065 0.53285 D57 1.26142 -0.00001 -0.00119 -0.00018 -0.00136 1.26006 D58 -2.00832 -0.00001 -0.00119 -0.00007 -0.00126 -2.00958 D59 -0.21270 -0.00000 -0.00011 -0.00021 -0.00032 -0.21302 D60 -2.55763 0.00000 -0.00031 -0.00002 -0.00033 -2.55796 D61 2.28491 -0.00000 0.00030 -0.00004 0.00026 2.28516 D62 -0.06003 0.00000 0.00010 0.00014 0.00025 -0.05978 D63 3.13550 0.00000 -0.00023 0.00006 -0.00017 3.13533 D64 -0.19993 -0.00000 -0.00033 0.00000 -0.00033 -0.20025 D65 -0.02399 0.00000 -0.00027 0.00031 0.00003 -0.02395 D66 2.92377 0.00000 -0.00038 0.00025 -0.00012 2.92365 D67 -2.82746 -0.00000 0.00028 -0.00008 0.00020 -2.82726 D68 0.50793 0.00000 0.00046 -0.00004 0.00042 0.50835 D69 0.50403 0.00000 0.00038 -0.00000 0.00037 0.50440 D70 -2.44376 0.00001 0.00055 0.00004 0.00059 -2.44318 D71 -0.26892 -0.00001 -0.00074 0.00010 -0.00063 -0.26955 D72 2.66562 -0.00001 -0.00094 0.00008 -0.00086 2.66476 D73 2.74848 0.00001 0.00091 -0.00003 0.00088 2.74936 D74 -0.26057 0.00001 0.00093 -0.00015 0.00078 -0.25979 D75 -0.08388 -0.00001 0.00051 -0.00013 0.00039 -0.08349 D76 3.04281 -0.00001 0.00027 0.00018 0.00045 3.04326 D77 1.24423 0.00001 0.00044 0.00008 0.00052 1.24474 D78 -1.91227 0.00002 0.00020 0.00039 0.00059 -1.91169 D79 -2.69794 0.00000 0.00066 -0.00016 0.00050 -2.69743 D80 0.42875 0.00000 0.00042 0.00015 0.00057 0.42932 D81 0.00922 -0.00000 0.00005 -0.00009 -0.00004 0.00918 D82 3.14002 -0.00000 0.00006 -0.00014 -0.00008 3.13994 D83 -3.12021 0.00000 0.00005 0.00001 0.00006 -3.12015 D84 0.01060 -0.00000 0.00006 -0.00005 0.00001 0.01061 D85 -2.95413 0.00000 0.00027 0.00010 0.00037 -2.95376 D86 0.18819 0.00000 0.00027 0.00009 0.00036 0.18855 D87 0.19870 0.00000 0.00025 0.00016 0.00041 0.19911 D88 -2.94217 0.00000 0.00025 0.00015 0.00040 -2.94176 D89 -3.13184 -0.00000 0.00005 -0.00004 0.00000 -3.13183 D90 0.02276 -0.00000 0.00007 -0.00005 0.00001 0.02277 D91 0.00903 -0.00000 0.00004 -0.00003 0.00002 0.00904 D92 -3.11956 -0.00000 0.00006 -0.00004 0.00002 -3.11953 D93 3.13374 0.00000 -0.00004 0.00004 0.00000 3.13374 D94 -0.00709 0.00000 -0.00004 0.00006 0.00002 -0.00707 D95 -0.00714 0.00000 -0.00004 0.00003 -0.00001 -0.00715 D96 3.13521 0.00000 -0.00004 0.00005 0.00000 3.13522 D97 -0.00473 -0.00000 -0.00001 -0.00000 -0.00001 -0.00474 D98 -3.14001 0.00000 -0.00001 0.00001 0.00000 -3.14001 D99 3.12406 -0.00000 -0.00003 0.00001 -0.00002 3.12403 D100 -0.01123 0.00000 -0.00003 0.00002 -0.00001 -0.01123 D101 -0.00157 0.00000 -0.00003 0.00003 0.00001 -0.00156 D102 -3.13962 0.00000 -0.00004 0.00005 0.00001 -3.13961 D103 3.13374 0.00000 -0.00003 0.00002 -0.00001 3.13373 D104 -0.00430 0.00000 -0.00005 0.00004 -0.00001 -0.00431 D105 0.00343 -0.00000 0.00004 -0.00004 0.00000 0.00343 D106 -3.13986 -0.00000 0.00002 -0.00001 0.00001 -3.13986 D107 3.14147 -0.00000 0.00005 -0.00005 -0.00000 3.14147 D108 -0.00182 -0.00000 0.00004 -0.00003 0.00000 -0.00182 D109 0.00098 0.00000 -0.00000 0.00001 0.00000 0.00099 D110 -3.14138 -0.00000 0.00000 -0.00001 -0.00001 -3.14139 D111 -3.13890 -0.00000 0.00001 -0.00002 -0.00000 -3.13891 D112 0.00192 -0.00000 0.00002 -0.00004 -0.00002 0.00190 Item Value Threshold Converged? Maximum Force 0.000103 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.003443 0.000006 NO RMS Displacement 0.000729 0.000004 NO Predicted change in Energy=-1.710305D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.676334 5.266994 7.282147 2 9 0 -1.113184 8.030119 3.895145 3 9 0 3.894431 9.709376 3.955519 4 8 0 3.115513 5.646027 4.846946 5 1 0 3.306198 5.420314 3.914811 6 7 0 5.276436 7.429977 0.934870 7 7 0 4.409357 6.015769 2.459044 8 7 0 4.980397 7.079605 3.073547 9 7 0 2.050352 7.512998 8.466548 10 7 0 -0.484408 9.387221 15.401722 11 6 0 4.610553 6.276546 1.179451 12 6 0 5.486204 7.909006 2.148204 13 6 0 4.949495 7.185795 4.521903 14 6 0 3.544782 6.939957 5.041536 15 6 0 2.434332 8.036159 4.932109 16 6 0 1.071560 7.564458 4.586159 17 6 0 0.121207 8.443341 4.217519 18 6 0 0.361710 9.863644 4.401630 19 6 0 1.649160 10.254569 4.348480 20 6 0 2.670856 9.404247 4.440757 21 6 0 3.085506 7.562854 6.293591 22 6 0 2.306321 6.890615 7.353018 23 6 0 1.026678 5.483293 8.854685 24 6 0 1.324853 6.728398 9.334461 25 6 0 0.937661 7.282156 10.646469 26 6 0 0.399146 6.470322 11.652058 27 6 0 0.029721 7.007014 12.874763 28 6 0 0.200996 8.375429 13.112186 29 6 0 0.744949 9.195391 12.117975 30 6 0 1.109036 8.648397 10.897613 31 6 0 -0.178082 8.935691 14.378551 32 1 0 4.264192 5.609784 0.403477 33 1 0 5.983529 8.833579 2.399755 34 1 0 0.846434 6.508033 4.649481 35 1 0 -0.459223 10.488079 4.748339 36 1 0 3.720372 8.340594 6.705570 37 1 0 0.459873 4.694723 9.327296 38 1 0 0.275378 5.405220 11.489577 39 1 0 -0.385190 6.371729 13.648970 40 1 0 0.878286 10.254995 12.304561 41 1 0 1.531187 9.276519 10.122393 42 1 0 5.322892 8.168627 4.796903 43 1 0 5.599201 6.418432 4.951263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.185369 0.000000 3 F 5.976719 5.282022 0.000000 4 O 2.853963 4.946887 4.232276 0.000000 5 H 3.744184 5.132485 4.329403 0.977846 0.000000 6 N 7.610989 7.067577 4.028637 4.812110 4.098858 7 N 5.593962 6.051318 4.018373 2.740952 1.921142 8 N 5.649310 6.221754 2.978740 2.945824 2.502782 9 N 2.566559 5.583287 5.345474 4.209711 5.164763 10 N 9.358022 11.603379 12.259428 11.762621 12.730050 11 C 6.846294 6.573520 4.472551 4.010389 3.149075 12 C 6.917565 6.827766 3.006902 4.245522 3.750589 13 C 4.691942 6.153192 2.793280 2.416615 2.487149 14 C 3.363070 4.919279 2.995225 1.377095 1.906763 15 C 3.710191 3.695970 2.425959 2.486763 2.938995 16 C 3.593388 2.338257 3.600970 2.815338 3.168859 17 C 4.679695 1.341044 3.988573 4.145722 4.401647 18 C 5.581649 2.407001 3.564118 5.056682 5.352587 19 C 5.786454 3.575505 2.343693 4.861822 5.128730 20 C 5.116584 4.062620 1.351183 3.806169 4.068415 21 C 2.869492 4.857970 3.275438 2.401647 3.209015 22 C 1.743000 4.994834 4.691537 2.912763 3.870763 23 C 1.715142 5.971798 7.077120 4.522354 5.440821 24 C 2.543861 6.101201 6.664982 4.951341 5.916875 25 C 3.990636 7.095477 7.707315 6.407373 7.375069 26 C 4.709068 8.055421 9.052359 7.373443 8.331773 27 C 6.084106 9.109693 10.089185 8.707482 9.671279 28 C 6.769663 9.316660 9.963204 9.179228 10.147250 29 C 6.299604 8.510315 8.764081 8.431217 9.386325 30 C 4.982701 7.372590 7.554918 7.046329 8.000473 31 C 8.201045 10.563914 11.217110 10.607599 11.575316 32 H 7.357352 6.853170 5.436946 4.589684 3.644602 33 H 7.423625 7.296922 2.748045 4.937079 4.594984 34 H 3.026523 2.593428 4.474424 2.435316 2.788066 35 H 6.183892 2.682755 4.493245 6.019462 6.368313 36 H 3.735980 5.599835 3.076791 3.328818 4.060531 37 H 2.447429 6.565641 8.111654 5.294426 6.158169 38 H 4.436693 8.154360 9.401348 7.228340 8.158625 39 H 6.782828 9.920551 11.109368 9.500379 10.453965 40 H 7.123319 8.923805 8.893893 9.047861 9.982825 41 H 4.915725 6.879305 6.618355 6.597038 7.520310 42 H 5.281410 6.500417 2.263258 3.352392 3.521132 43 H 4.706136 6.983482 3.837715 2.603113 2.707090 6 7 8 9 10 6 N 0.000000 7 N 2.252758 0.000000 8 N 2.187313 1.354787 0.000000 9 N 8.193942 6.625459 6.152841 0.000000 10 N 15.694200 14.241789 13.681122 7.618029 0.000000 11 C 1.354114 1.321303 2.090284 7.822098 15.424264 12 C 1.321230 2.200129 1.341643 7.203011 14.611265 13 C 3.610169 2.432304 1.452573 4.906354 12.358965 14 C 4.483687 2.875914 2.439974 3.780530 11.382308 15 C 4.941956 3.754831 3.294192 3.593521 10.952498 16 C 5.570546 4.250171 4.219252 4.002261 11.077901 17 C 6.195085 5.231976 5.174957 4.758296 11.240288 18 C 6.488120 5.912972 5.554003 4.990051 11.042867 19 C 5.726097 5.399638 4.775248 4.963431 11.290641 20 C 4.793541 4.293176 3.550663 4.490973 11.406083 21 C 5.790830 4.341637 3.767337 2.407441 9.951415 22 C 7.092610 5.398065 5.049780 1.301087 8.877096 23 C 9.196385 7.254673 7.183430 2.306135 7.770954 24 C 9.309154 7.569238 7.258471 1.376669 6.866908 25 C 10.637762 8.982781 8.586844 2.458338 5.391290 26 C 11.813848 10.039916 9.744226 3.736459 4.832076 27 C 13.048676 11.342442 10.980815 4.875585 3.509308 28 C 13.226526 11.694774 11.193574 5.074037 2.595280 29 C 12.194790 10.808924 10.208685 4.226990 3.511568 30 C 10.867751 9.435694 8.869305 2.843464 4.834451 31 C 14.586003 13.101343 12.564159 6.476245 1.159567 32 H 2.149446 2.100298 3.130910 8.575338 16.179172 33 H 2.148480 3.228249 2.129952 7.349816 14.532442 34 H 5.854334 4.211266 4.460932 4.126666 11.210333 35 H 7.536068 6.996107 6.634161 5.382765 10.710140 36 H 6.045786 4.890041 4.045905 2.564162 9.715898 37 H 10.055531 8.032215 8.076644 3.348609 7.733683 38 H 11.853778 9.950532 9.786232 4.090472 5.633693 39 H 13.957874 12.179033 11.879823 5.838823 3.489295 40 H 12.513765 11.285997 10.588770 4.860312 3.493189 41 H 10.091937 8.811543 8.149216 2.474139 5.652096 42 H 3.932310 3.306801 2.067179 4.960409 12.152032 43 H 4.154373 2.790882 2.084679 5.113671 12.451349 11 12 13 14 15 11 C 0.000000 12 C 2.090496 0.000000 13 C 3.480461 2.538807 0.000000 14 C 4.060995 3.616565 1.517785 0.000000 15 C 4.681306 4.132822 2.686528 1.564204 0.000000 16 C 5.078273 5.054842 3.896908 2.591176 1.483014 17 C 5.837730 5.775013 4.998643 3.828842 2.454991 18 C 6.426693 5.929501 5.313484 4.369139 2.813693 19 C 5.885343 5.006574 4.509951 3.880768 2.424553 20 C 4.917424 3.926542 3.181243 2.682798 1.472764 21 C 5.489516 4.802854 2.599135 1.471930 1.581669 22 C 6.618119 6.183759 3.884419 2.622818 2.681317 23 C 8.507798 8.411204 6.087693 4.796126 4.887251 24 C 8.803646 8.387668 6.042181 4.837566 4.724604 25 C 10.204206 9.659332 7.322185 6.191079 5.955036 26 C 11.289331 10.875257 8.488620 7.335842 7.193854 27 C 12.581650 12.068383 9.695689 8.586011 8.362239 28 C 12.893396 12.180307 9.887184 8.853071 8.486256 29 C 11.963021 11.114433 8.911621 7.937382 7.472249 30 C 10.598537 9.811140 7.585381 6.568506 6.141538 31 C 14.290497 13.517382 11.247563 10.248050 9.842211 32 H 1.080126 3.134295 4.462610 4.878371 5.453824 33 H 3.148432 1.079558 2.878877 4.063533 4.432324 34 H 5.124771 5.454042 4.160618 2.760678 2.221816 35 H 7.495106 6.982867 6.341182 5.357909 3.797149 36 H 5.965795 4.906528 2.759112 2.182115 2.211729 37 H 9.279962 9.334612 7.032350 5.738073 5.863562 38 H 11.218362 10.985577 8.577079 7.390646 7.388051 39 H 13.433370 13.004004 10.603061 9.479213 9.311482 40 H 12.390559 11.396849 9.304004 8.417316 7.854779 41 H 9.922628 9.005551 6.886323 5.943837 5.412320 42 H 4.144076 2.666399 1.086742 2.175121 2.894755 43 H 3.901811 3.176747 1.093304 2.121503 3.554407 16 17 18 19 20 16 C 0.000000 17 C 1.345921 0.000000 18 C 2.413337 1.452239 0.000000 19 C 2.761669 2.373255 1.346543 0.000000 20 C 2.442072 2.733841 2.354726 1.332451 0.000000 21 C 2.640322 3.724567 4.036361 3.618269 2.644930 22 C 3.103902 4.125172 4.618561 4.557993 3.864259 23 C 4.749060 5.575399 6.281669 6.592302 6.128619 24 C 4.827993 5.529275 5.923700 6.115477 5.737615 25 C 6.068358 6.583794 6.781874 7.000438 6.783664 26 C 7.181657 7.696910 8.005294 8.320175 8.109959 27 C 8.372402 8.776062 8.947878 9.266428 9.157225 28 C 8.608640 8.895284 8.838235 9.079146 9.074820 29 C 7.713291 7.960643 7.754703 7.893320 7.917854 30 C 6.403966 6.755850 6.650798 6.764811 6.685924 31 C 9.966585 10.177355 10.034511 10.280106 10.348707 32 H 5.613242 6.303991 7.022103 6.631401 5.765093 33 H 5.524353 6.150071 6.055856 4.960191 3.932576 34 H 1.082000 2.111389 3.399487 3.843372 3.429306 35 H 3.304113 2.190804 1.088144 2.158633 3.326664 36 H 3.480014 4.376637 4.348383 3.675472 2.713341 37 H 5.575654 6.346389 7.140698 7.557440 7.137670 38 H 7.276907 7.882688 8.374006 8.740637 8.450822 39 H 9.256309 9.669555 9.912852 10.281739 10.164978 40 H 8.176189 8.321989 7.929459 7.993339 8.110271 41 H 5.813114 6.127786 5.868519 5.857352 5.796219 42 H 4.299216 5.241057 5.257628 4.248358 2.947353 43 H 4.684678 5.886175 6.293083 5.539144 4.213183 21 22 23 24 25 21 C 0.000000 22 C 1.476964 0.000000 23 C 3.888773 2.423436 0.000000 24 C 3.611524 2.217140 1.367253 0.000000 25 C 4.862055 3.587945 2.540536 1.475781 0.000000 26 C 6.092891 4.721832 3.032048 2.508942 1.400100 27 C 7.277266 5.973786 4.413238 3.780044 2.421848 28 C 7.448081 6.309126 5.212726 4.271647 2.796011 29 C 6.485895 5.518577 4.950566 3.764345 2.421350 30 C 5.126584 4.133696 3.768053 2.485240 1.399664 31 C 8.826226 7.727399 6.624469 5.707346 4.231725 32 H 6.316425 7.332798 9.050990 9.468553 10.898694 33 H 5.017493 6.467750 8.801188 8.615405 9.791629 34 H 2.971395 3.096248 4.332012 4.714497 6.047434 35 H 4.848696 5.232049 6.642128 6.192789 6.856907 36 H 1.085201 2.126304 4.476478 3.904966 4.939075 37 H 4.931886 3.482683 1.080033 2.209995 2.943349 38 H 6.288917 4.841719 2.741022 2.738014 2.161559 39 H 8.219861 6.866766 5.076205 4.654723 3.404970 40 H 6.946309 6.154357 5.890060 4.632257 3.404492 41 H 4.473509 3.736684 4.031151 2.675132 2.145790 42 H 2.759154 4.155327 6.491076 6.216752 7.364340 43 H 3.070865 4.102980 6.084337 6.130135 7.410219 26 27 28 29 30 26 C 0.000000 27 C 1.385468 0.000000 28 C 2.408458 1.399380 0.000000 29 C 2.786156 2.423484 1.398813 0.000000 30 C 2.411875 2.787146 2.409020 1.386017 0.000000 31 C 3.720887 2.454457 1.435714 2.455531 3.722383 32 H 11.925170 13.244469 13.626065 12.746416 11.371679 33 H 11.062343 12.186466 12.182108 11.046150 9.798397 34 H 7.016949 8.280777 8.690290 7.937922 6.609786 35 H 8.033711 8.854131 8.651770 7.578431 6.607378 36 H 6.244694 7.311517 7.309716 6.235219 4.948439 37 H 2.925911 4.256317 5.285830 5.303317 4.303353 38 H 1.084509 2.131861 3.385341 3.870501 3.400530 39 H 2.147688 1.084037 2.155589 3.405030 3.871162 40 H 3.870282 3.405081 2.154936 1.084137 2.148000 41 H 3.390595 3.870477 3.394147 2.146415 1.083381 42 H 8.609335 9.727220 9.768342 8.695395 7.430035 43 H 8.481976 9.702957 9.978532 9.090491 7.777751 31 32 33 34 35 31 C 0.000000 32 H 15.036561 0.000000 33 H 13.470985 4.163424 0.000000 34 H 10.079581 5.524172 6.071176 0.000000 35 H 9.758582 8.061405 7.054238 4.189903 0.000000 36 H 8.627092 6.889807 4.889270 3.980616 5.090331 37 H 6.626309 9.743959 9.779148 5.031847 7.441409 38 H 4.584324 11.783637 11.267719 6.951922 8.474632 39 H 2.673777 14.058464 13.159260 9.084398 9.806684 40 H 2.675427 13.216586 11.233393 8.522968 7.677223 41 H 4.599200 10.741117 8.925172 6.171400 5.857480 42 H 11.075065 5.193334 2.573893 4.776817 6.230175 43 H 11.339636 4.808172 3.534238 4.763181 7.301213 36 37 38 39 40 36 H 0.000000 37 H 5.549476 0.000000 38 H 6.585676 2.283484 0.000000 39 H 8.303185 4.712042 2.456312 0.000000 40 H 6.564380 6.321060 4.954595 4.299251 0.000000 41 H 4.164513 4.772080 4.293391 4.954498 2.479022 42 H 2.498129 7.499428 8.826420 10.685042 8.970640 43 H 3.209719 6.966601 8.492305 10.557709 9.543440 41 42 43 41 H 0.000000 42 H 6.630633 0.000000 43 H 7.173422 1.778582 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): 0.3241421 0.0641924 0.0618333 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 2862.2538716206 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 = 2862.2197778713 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000111 0.000450 -0.000329 Rot= 1.000000 -0.000011 0.000011 0.000018 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2645. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 2349 1843. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2645. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3159 490. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474549 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000163 -0.000007437 0.000000773 2 9 -0.000066938 -0.000039523 -0.000013244 3 9 -0.000059736 -0.000004340 0.000024083 4 8 -0.000000398 0.000030827 -0.000034247 5 1 0.000003442 -0.000013245 0.000033299 6 7 0.000008522 0.000010677 -0.000089174 7 7 0.000004709 0.000010183 0.000054102 8 7 0.000017129 -0.000066030 -0.000080283 9 7 -0.000011577 -0.000000533 0.000029129 10 7 0.000000648 0.000006499 -0.000008454 11 6 0.000013099 0.000037037 0.000051222 12 6 -0.000036040 -0.000010392 0.000082200 13 6 -0.000043135 0.000015333 0.000015942 14 6 0.000065094 -0.000035900 -0.000032479 15 6 -0.000052649 0.000015953 0.000070785 16 6 -0.000031975 0.000015228 -0.000011608 17 6 0.000105652 0.000035536 0.000018907 18 6 -0.000027345 -0.000013668 -0.000009380 19 6 -0.000012095 0.000009741 -0.000007366 20 6 0.000088316 0.000013005 -0.000027568 21 6 -0.000020911 -0.000009823 -0.000020871 22 6 -0.000002376 -0.000030665 -0.000005113 23 6 0.000014212 0.000034164 -0.000008579 24 6 0.000013122 0.000009298 -0.000012171 25 6 0.000002145 0.000036011 0.000010202 26 6 0.000015759 0.000006165 -0.000028307 27 6 -0.000002962 0.000039440 0.000027332 28 6 0.000009696 -0.000021284 -0.000045710 29 6 -0.000016707 0.000008566 0.000043113 30 6 -0.000004128 -0.000066557 -0.000026080 31 6 -0.000010018 -0.000005428 0.000041661 32 1 0.000001477 0.000000254 -0.000008520 33 1 0.000008707 0.000006990 -0.000005155 34 1 -0.000000109 -0.000008527 -0.000004996 35 1 0.000009540 0.000006128 0.000004765 36 1 0.000007698 0.000014088 -0.000003698 37 1 -0.000001406 -0.000015875 -0.000006210 38 1 0.000000164 -0.000010333 -0.000002603 39 1 -0.000001318 -0.000001225 0.000004231 40 1 -0.000001779 -0.000001134 0.000000240 41 1 0.000004173 0.000005835 -0.000011548 42 1 -0.000003967 0.000005138 -0.000002460 43 1 0.000014429 -0.000010177 -0.000006162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105652 RMS 0.000029592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076177 RMS 0.000014007 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= -1.87D-07 DEPred=-1.71D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 5.18D-03 DXMaxT set to 2.06D-01 ITU= 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00206 0.00687 0.01064 0.01090 0.01147 Eigenvalues --- 0.01459 0.01468 0.01647 0.01667 0.01702 Eigenvalues --- 0.01788 0.01831 0.01872 0.01994 0.02093 Eigenvalues --- 0.02102 0.02105 0.02153 0.02158 0.02187 Eigenvalues --- 0.02188 0.02212 0.02214 0.02217 0.02278 Eigenvalues --- 0.02382 0.02418 0.02488 0.02494 0.02521 Eigenvalues --- 0.02547 0.02587 0.02731 0.02895 0.03062 Eigenvalues --- 0.04494 0.04560 0.05282 0.05687 0.06495 Eigenvalues --- 0.07652 0.09148 0.09266 0.10990 0.12821 Eigenvalues --- 0.13014 0.15749 0.15876 0.15988 0.15992 Eigenvalues --- 0.16000 0.16001 0.16005 0.16069 0.16213 Eigenvalues --- 0.16765 0.17532 0.17754 0.20261 0.20857 Eigenvalues --- 0.22004 0.22576 0.22895 0.23185 0.23453 Eigenvalues --- 0.23868 0.24036 0.24297 0.24574 0.24761 Eigenvalues --- 0.24985 0.24999 0.25249 0.25817 0.26363 Eigenvalues --- 0.27237 0.30174 0.30660 0.30724 0.32126 Eigenvalues --- 0.32705 0.33344 0.33969 0.34520 0.34943 Eigenvalues --- 0.34992 0.35107 0.35207 0.35319 0.35387 Eigenvalues --- 0.35396 0.35431 0.35575 0.35680 0.35799 Eigenvalues --- 0.35939 0.36022 0.36212 0.36861 0.40586 Eigenvalues --- 0.41950 0.42533 0.44926 0.45786 0.46338 Eigenvalues --- 0.46814 0.47899 0.48392 0.49315 0.49439 Eigenvalues --- 0.50420 0.51267 0.52039 0.52898 0.54365 Eigenvalues --- 0.55034 0.56167 0.57809 0.58982 0.61975 Eigenvalues --- 0.63766 0.64501 1.28463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.29072310D-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. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.51826 -0.20509 -0.36513 0.03010 -0.00922 RFO-DIIS coefs: 0.03108 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00066250 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29379 -0.00001 0.00008 -0.00006 0.00002 3.29381 R2 3.24115 -0.00000 -0.00002 -0.00001 -0.00003 3.24112 R3 2.53421 0.00008 -0.00004 0.00013 0.00009 2.53429 R4 2.55337 -0.00006 0.00005 -0.00011 -0.00006 2.55331 R5 1.84786 -0.00003 -0.00013 -0.00001 -0.00014 1.84772 R6 2.60233 -0.00002 0.00010 -0.00008 0.00002 2.60235 R7 2.55890 0.00001 0.00006 0.00000 0.00006 2.55897 R8 2.49676 0.00003 0.00003 0.00004 0.00007 2.49683 R9 2.56018 -0.00006 0.00003 -0.00010 -0.00007 2.56011 R10 2.49690 0.00001 -0.00003 0.00002 -0.00001 2.49689 R11 2.53534 -0.00003 -0.00002 -0.00004 -0.00006 2.53528 R12 2.74497 -0.00000 -0.00001 0.00001 -0.00001 2.74496 R13 2.45870 0.00002 -0.00000 0.00002 0.00002 2.45872 R14 2.60153 -0.00003 0.00003 -0.00003 -0.00001 2.60152 R15 2.19126 -0.00000 0.00001 -0.00001 0.00001 2.19127 R16 2.04114 0.00001 -0.00001 0.00001 0.00000 2.04114 R17 2.04007 0.00001 -0.00002 0.00002 -0.00000 2.04007 R18 2.86820 -0.00002 0.00002 -0.00007 -0.00004 2.86816 R19 2.05365 0.00000 -0.00003 0.00000 -0.00002 2.05362 R20 2.06605 0.00001 -0.00003 0.00003 -0.00000 2.06604 R21 2.95592 0.00004 0.00005 0.00021 0.00025 2.95617 R22 2.78154 0.00001 -0.00002 -0.00001 -0.00002 2.78152 R23 2.80249 0.00001 -0.00006 0.00000 -0.00006 2.80243 R24 2.78312 0.00002 0.00008 0.00001 0.00009 2.78321 R25 2.98892 -0.00001 -0.00020 -0.00004 -0.00024 2.98869 R26 2.54342 -0.00002 0.00001 -0.00003 -0.00002 2.54340 R27 2.04468 0.00001 -0.00000 0.00002 0.00001 2.04470 R28 2.74433 -0.00001 0.00003 -0.00006 -0.00003 2.74431 R29 2.54460 0.00000 -0.00001 0.00004 0.00002 2.54462 R30 2.05629 -0.00000 -0.00002 0.00000 -0.00002 2.05628 R31 2.51797 0.00002 -0.00009 0.00008 -0.00001 2.51796 R32 2.79106 0.00000 0.00004 -0.00002 0.00002 2.79108 R33 2.05073 0.00001 -0.00001 0.00003 0.00001 2.05075 R34 2.58373 -0.00000 -0.00001 -0.00001 -0.00001 2.58372 R35 2.04097 0.00001 -0.00003 0.00003 0.00001 2.04097 R36 2.78882 0.00001 0.00000 0.00000 0.00001 2.78883 R37 2.64581 -0.00001 0.00001 -0.00002 -0.00001 2.64580 R38 2.64498 -0.00004 0.00000 -0.00006 -0.00005 2.64493 R39 2.61815 0.00003 0.00002 0.00003 0.00005 2.61820 R40 2.04943 0.00001 -0.00003 0.00003 -0.00000 2.04943 R41 2.64444 -0.00003 -0.00001 -0.00003 -0.00004 2.64441 R42 2.04853 0.00000 -0.00003 0.00001 -0.00001 2.04852 R43 2.64337 -0.00002 0.00001 -0.00003 -0.00001 2.64336 R44 2.71311 0.00003 -0.00002 0.00006 0.00004 2.71315 R45 2.61919 0.00004 0.00000 0.00005 0.00005 2.61924 R46 2.04872 -0.00000 -0.00003 0.00001 -0.00002 2.04870 R47 2.04729 0.00001 -0.00001 0.00003 0.00001 2.04731 A1 1.55295 -0.00002 -0.00003 0.00001 -0.00002 1.55292 A2 1.86586 0.00003 0.00006 0.00009 0.00015 1.86601 A3 1.79367 -0.00005 -0.00001 -0.00011 -0.00012 1.79355 A4 1.79271 -0.00003 0.00004 -0.00014 -0.00009 1.79262 A5 1.90869 0.00003 -0.00003 0.00012 0.00009 1.90879 A6 2.09520 -0.00000 -0.00008 0.00002 -0.00006 2.09514 A7 2.27908 -0.00003 0.00011 -0.00015 -0.00004 2.27905 A8 1.95047 -0.00000 -0.00002 0.00001 -0.00001 1.95045 A9 2.00194 0.00004 -0.00003 0.00014 0.00011 2.00205 A10 2.15765 -0.00003 0.00002 -0.00009 -0.00008 2.15757 A11 2.12360 -0.00001 0.00001 -0.00004 -0.00004 2.12356 A12 1.92772 0.00001 0.00003 -0.00002 0.00001 1.92773 A13 2.21135 -0.00001 0.00006 -0.00006 0.00000 2.21135 A14 2.14410 0.00000 -0.00009 0.00007 -0.00001 2.14409 A15 1.92753 0.00001 0.00001 -0.00000 0.00001 1.92754 A16 1.88717 -0.00000 0.00010 -0.00006 0.00004 1.88721 A17 1.90458 -0.00001 -0.00007 -0.00003 -0.00009 1.90449 A18 1.95826 -0.00001 0.00005 -0.00004 0.00002 1.95828 A19 1.87743 0.00001 -0.00009 0.00010 0.00001 1.87744 A20 1.90838 0.00000 -0.00001 0.00003 0.00002 1.90840 A21 1.97394 -0.00000 -0.00013 0.00009 -0.00004 1.97390 A22 2.01230 0.00000 -0.00003 -0.00002 -0.00005 2.01225 A23 2.00486 0.00000 -0.00004 -0.00003 -0.00008 2.00478 A24 2.11714 0.00001 0.00016 0.00000 0.00016 2.11730 A25 2.10767 0.00000 0.00018 -0.00005 0.00012 2.10780 A26 2.03283 0.00001 -0.00010 -0.00006 -0.00016 2.03267 A27 2.16557 -0.00001 -0.00019 0.00002 -0.00017 2.16540 A28 1.94466 -0.00001 0.00002 0.00001 0.00003 1.94469 A29 2.07595 0.00001 0.00018 0.00006 0.00024 2.07618 A30 2.09328 -0.00000 0.00009 -0.00001 0.00008 2.09337 A31 2.10023 0.00000 0.00013 -0.00003 0.00010 2.10033 A32 2.08070 -0.00000 -0.00006 0.00001 -0.00005 2.08066 A33 2.10212 -0.00000 -0.00007 0.00002 -0.00005 2.10207 A34 2.11131 -0.00003 -0.00001 -0.00008 -0.00009 2.11122 A35 2.07633 0.00001 0.00010 -0.00000 0.00010 2.07643 A36 2.07942 0.00002 -0.00012 0.00009 -0.00003 2.07939 A37 2.02336 -0.00001 -0.00007 0.00003 -0.00004 2.02332 A38 2.06768 0.00002 0.00003 0.00005 0.00008 2.06776 A39 2.17402 -0.00001 0.00001 -0.00009 -0.00007 2.17395 A40 2.14734 0.00000 0.00011 -0.00005 0.00006 2.14739 A41 2.06578 0.00001 -0.00007 0.00005 -0.00002 2.06576 A42 2.12396 -0.00001 0.00006 -0.00007 -0.00001 2.12395 A43 2.08606 -0.00001 0.00002 0.00002 0.00005 2.08611 A44 2.19217 0.00000 0.00002 0.00001 0.00003 2.19220 A45 2.03049 -0.00001 -0.00007 -0.00004 -0.00011 2.03038 A46 2.13702 -0.00001 0.00001 -0.00001 -0.00001 2.13701 A47 1.93176 -0.00001 -0.00003 -0.00006 -0.00009 1.93167 A48 1.94176 0.00001 0.00002 0.00002 0.00004 1.94180 A49 1.99247 0.00001 0.00001 -0.00000 0.00001 1.99248 A50 2.19628 0.00001 -0.00003 0.00003 -0.00000 2.19628 A51 2.09435 -0.00002 0.00002 -0.00002 -0.00000 2.09435 A52 1.93261 0.00002 0.00004 -0.00001 0.00003 1.93264 A53 2.10356 -0.00002 0.00001 -0.00007 -0.00006 2.10349 A54 2.24696 0.00001 -0.00005 0.00008 0.00003 2.24699 A55 1.99623 -0.00001 -0.00000 -0.00001 -0.00001 1.99622 A56 2.07704 -0.00000 0.00000 0.00000 0.00000 2.07704 A57 2.20987 0.00001 0.00000 0.00000 0.00001 2.20988 A58 2.11983 0.00001 0.00000 -0.00001 -0.00000 2.11982 A59 2.08710 -0.00000 0.00000 -0.00000 0.00000 2.08710 A60 2.07626 -0.00000 -0.00000 0.00001 0.00000 2.07626 A61 2.10807 0.00000 0.00000 -0.00001 -0.00001 2.10806 A62 2.10105 -0.00000 0.00000 0.00000 0.00000 2.10106 A63 2.07399 0.00000 -0.00000 0.00001 0.00000 2.07400 A64 2.08966 0.00000 -0.00001 0.00000 -0.00001 2.08965 A65 2.10056 0.00000 -0.00001 -0.00000 -0.00001 2.10055 A66 2.09294 -0.00000 0.00002 -0.00000 0.00002 2.09296 A67 2.09465 -0.00000 0.00003 0.00001 0.00003 2.09468 A68 2.09316 -0.00000 -0.00001 0.00000 -0.00001 2.09315 A69 2.09537 0.00000 -0.00001 -0.00001 -0.00002 2.09534 A70 2.09049 -0.00000 -0.00003 -0.00001 -0.00004 2.09045 A71 2.09257 0.00000 0.00002 0.00002 0.00003 2.09261 A72 2.10012 0.00000 0.00001 -0.00000 0.00001 2.10013 A73 2.10720 0.00001 0.00002 0.00001 0.00002 2.10723 A74 2.07745 -0.00001 -0.00001 0.00001 -0.00001 2.07744 A75 2.09853 -0.00000 -0.00001 -0.00001 -0.00002 2.09852 A76 3.14069 0.00002 -0.00005 0.00014 0.00009 3.14079 A77 3.14176 -0.00001 0.00004 -0.00035 -0.00031 3.14145 D1 0.00886 0.00000 -0.00000 0.00007 0.00007 0.00892 D2 3.13637 0.00000 0.00004 0.00005 0.00009 3.13645 D3 -0.00977 -0.00000 -0.00000 -0.00006 -0.00006 -0.00983 D4 3.12072 -0.00000 -0.00007 0.00002 -0.00004 3.12067 D5 -0.84592 0.00001 0.00021 0.00031 0.00052 -0.84540 D6 1.69744 0.00002 0.00026 0.00041 0.00068 1.69811 D7 2.92135 0.00000 0.00013 0.00033 0.00046 2.92181 D8 -0.00835 -0.00000 -0.00003 -0.00003 -0.00006 -0.00841 D9 3.13384 0.00000 0.00000 -0.00002 -0.00001 3.13382 D10 0.00766 0.00000 0.00002 0.00007 0.00009 0.00775 D11 -3.12783 -0.00000 -0.00007 0.00001 -0.00006 -3.12789 D12 -0.00034 0.00000 -0.00001 0.00006 0.00006 -0.00028 D13 3.12182 -0.00001 0.00002 -0.00032 -0.00030 3.12152 D14 0.00550 0.00000 0.00002 -0.00002 0.00000 0.00550 D15 -3.13667 -0.00000 -0.00001 -0.00003 -0.00004 -3.13671 D16 -0.00489 -0.00000 -0.00001 -0.00009 -0.00010 -0.00498 D17 3.13088 0.00000 0.00008 -0.00003 0.00005 3.13093 D18 -3.12433 0.00001 -0.00004 0.00034 0.00030 -3.12402 D19 0.01144 0.00001 0.00005 0.00040 0.00045 0.01189 D20 -0.84750 -0.00000 -0.00090 0.00024 -0.00067 -0.84817 D21 -2.99623 0.00000 -0.00104 0.00033 -0.00072 -2.99695 D22 1.21279 0.00001 -0.00105 0.00034 -0.00071 1.21208 D23 2.26995 -0.00001 -0.00087 -0.00023 -0.00110 2.26884 D24 0.12122 -0.00001 -0.00101 -0.00014 -0.00115 0.12007 D25 -1.95294 -0.00000 -0.00102 -0.00013 -0.00115 -1.95409 D26 -0.00530 -0.00000 0.00001 -0.00006 -0.00005 -0.00535 D27 -3.13371 -0.00000 -0.00003 -0.00004 -0.00007 -3.13378 D28 -0.00256 0.00000 -0.00001 0.00001 0.00000 -0.00256 D29 -3.13421 0.00000 0.00005 0.00001 0.00006 -3.13415 D30 1.16537 0.00000 -0.00004 0.00003 -0.00001 1.16535 D31 -1.33780 -0.00001 -0.00002 -0.00008 -0.00009 -1.33790 D32 -2.64284 0.00000 -0.00006 0.00002 -0.00004 -2.64288 D33 -3.01103 -0.00000 0.00013 -0.00008 0.00005 -3.01097 D34 0.76899 -0.00001 0.00016 -0.00018 -0.00003 0.76896 D35 -0.53605 0.00000 0.00011 -0.00008 0.00003 -0.53602 D36 -0.91150 0.00000 0.00009 0.00000 0.00009 -0.91141 D37 2.86852 -0.00001 0.00012 -0.00010 0.00001 2.86853 D38 1.56348 0.00001 0.00007 -0.00000 0.00007 1.56355 D39 -0.03732 -0.00001 -0.00035 -0.00015 -0.00050 -0.03782 D40 -2.58626 -0.00000 0.00016 -0.00009 0.00007 -2.58619 D41 2.45289 -0.00000 -0.00041 -0.00000 -0.00041 2.45247 D42 -0.09606 0.00001 0.00011 0.00005 0.00016 -0.09590 D43 0.07540 0.00001 0.00009 0.00006 0.00015 0.07555 D44 2.66591 0.00000 0.00003 0.00004 0.00007 2.66598 D45 -2.38863 0.00000 0.00014 0.00002 0.00016 -2.38847 D46 0.20188 -0.00000 0.00008 0.00000 0.00008 0.20196 D47 -2.91543 0.00000 0.00091 0.00007 0.00098 -2.91445 D48 0.24364 0.00000 0.00076 -0.00002 0.00074 0.24438 D49 -0.29394 -0.00000 0.00039 0.00003 0.00042 -0.29351 D50 2.86513 -0.00001 0.00024 -0.00006 0.00018 2.86531 D51 2.25512 0.00000 0.00087 0.00012 0.00099 2.25612 D52 -0.86899 -0.00000 0.00072 0.00003 0.00075 -0.86824 D53 0.09390 -0.00000 -0.00123 -0.00008 -0.00130 0.09260 D54 3.10746 -0.00000 -0.00111 -0.00008 -0.00119 3.10627 D55 -2.48070 0.00000 -0.00070 0.00000 -0.00070 -2.48140 D56 0.53285 -0.00000 -0.00059 0.00000 -0.00059 0.53227 D57 1.26006 -0.00001 -0.00122 -0.00011 -0.00133 1.25872 D58 -2.00958 -0.00001 -0.00111 -0.00011 -0.00122 -2.01080 D59 -0.21302 -0.00001 -0.00027 -0.00019 -0.00046 -0.21348 D60 -2.55796 -0.00000 -0.00027 -0.00013 -0.00040 -2.55837 D61 2.28516 -0.00000 0.00023 -0.00008 0.00015 2.28531 D62 -0.05978 0.00000 0.00023 -0.00002 0.00020 -0.05958 D63 3.13533 0.00000 -0.00014 0.00001 -0.00013 3.13520 D64 -0.20025 0.00000 -0.00030 0.00006 -0.00024 -0.20050 D65 -0.02395 0.00000 0.00001 0.00010 0.00011 -0.02384 D66 2.92365 0.00000 -0.00015 0.00015 0.00000 2.92365 D67 -2.82726 -0.00000 0.00017 -0.00014 0.00003 -2.82723 D68 0.50835 0.00000 0.00034 -0.00011 0.00022 0.50857 D69 0.50440 0.00000 0.00034 -0.00018 0.00016 0.50456 D70 -2.44318 0.00001 0.00051 -0.00015 0.00035 -2.44282 D71 -0.26955 0.00000 -0.00057 0.00024 -0.00033 -0.26988 D72 2.66476 -0.00000 -0.00075 0.00023 -0.00052 2.66424 D73 2.74936 0.00000 0.00081 -0.00013 0.00068 2.75003 D74 -0.25979 0.00000 0.00070 -0.00014 0.00056 -0.25923 D75 -0.08349 -0.00001 0.00040 -0.00004 0.00036 -0.08313 D76 3.04326 -0.00001 0.00044 -0.00006 0.00038 3.04364 D77 1.24474 0.00001 0.00050 0.00008 0.00058 1.24532 D78 -1.91169 0.00001 0.00054 0.00006 0.00060 -1.91109 D79 -2.69743 -0.00000 0.00048 -0.00001 0.00047 -2.69696 D80 0.42932 0.00000 0.00052 -0.00003 0.00050 0.42982 D81 0.00918 0.00000 0.00001 0.00004 0.00005 0.00923 D82 3.13994 -0.00000 -0.00006 0.00004 -0.00001 3.13993 D83 -3.12015 -0.00000 0.00008 -0.00005 0.00003 -3.12012 D84 0.01061 -0.00000 0.00001 -0.00005 -0.00003 0.01058 D85 -2.95376 0.00000 0.00030 0.00011 0.00041 -2.95336 D86 0.18855 0.00000 0.00029 0.00012 0.00041 0.18896 D87 0.19911 0.00000 0.00037 0.00010 0.00047 0.19958 D88 -2.94176 0.00000 0.00036 0.00012 0.00047 -2.94129 D89 -3.13183 -0.00000 0.00001 -0.00000 0.00001 -3.13183 D90 0.02277 -0.00000 0.00002 -0.00001 0.00001 0.02278 D91 0.00904 -0.00000 0.00002 -0.00002 0.00000 0.00905 D92 -3.11953 -0.00000 0.00003 -0.00002 0.00001 -3.11953 D93 3.13374 0.00000 -0.00000 0.00000 -0.00000 3.13374 D94 -0.00707 0.00000 0.00001 -0.00000 0.00001 -0.00707 D95 -0.00715 0.00000 -0.00001 0.00001 -0.00000 -0.00715 D96 3.13522 0.00000 -0.00000 0.00001 0.00001 3.13523 D97 -0.00474 -0.00000 -0.00001 0.00000 -0.00001 -0.00476 D98 -3.14001 0.00000 0.00000 0.00000 0.00000 -3.14000 D99 3.12403 -0.00000 -0.00003 0.00001 -0.00002 3.12402 D100 -0.01123 0.00000 -0.00001 0.00001 0.00000 -0.01123 D101 -0.00156 0.00000 0.00000 0.00002 0.00002 -0.00154 D102 -3.13961 0.00000 0.00001 0.00004 0.00004 -3.13957 D103 3.13373 0.00000 -0.00001 0.00002 0.00000 3.13373 D104 -0.00431 0.00000 -0.00001 0.00003 0.00002 -0.00429 D105 0.00343 -0.00000 0.00000 -0.00002 -0.00002 0.00341 D106 -3.13986 -0.00000 0.00001 -0.00001 -0.00000 -3.13986 D107 3.14147 -0.00000 -0.00000 -0.00004 -0.00004 3.14143 D108 -0.00182 -0.00000 0.00001 -0.00003 -0.00003 -0.00184 D109 0.00099 0.00000 0.00000 0.00000 0.00001 0.00099 D110 -3.14139 0.00000 -0.00001 0.00000 -0.00000 -3.14139 D111 -3.13891 -0.00000 -0.00000 -0.00000 -0.00001 -3.13891 D112 0.00190 -0.00000 -0.00001 -0.00000 -0.00002 0.00189 Item Value Threshold Converged? Maximum Force 0.000076 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.003244 0.000006 NO RMS Displacement 0.000663 0.000004 NO Predicted change in Energy=-1.101251D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.676935 5.266660 7.282479 2 9 0 -1.112614 8.030393 3.894232 3 9 0 3.895327 9.709652 3.957235 4 8 0 3.115212 5.646091 4.846869 5 1 0 3.306059 5.420177 3.914893 6 7 0 5.275122 7.430387 0.934652 7 7 0 4.409394 6.015353 2.458980 8 7 0 4.980177 7.079340 3.073384 9 7 0 2.050616 7.512828 8.466726 10 7 0 -0.485237 9.387515 15.401386 11 6 0 4.609914 6.276558 1.179374 12 6 0 5.485099 7.909247 2.148055 13 6 0 4.949535 7.185369 4.521755 14 6 0 3.544854 6.939889 5.041581 15 6 0 2.434485 8.036415 4.932678 16 6 0 1.071768 7.564893 4.586398 17 6 0 0.121677 8.443735 4.217030 18 6 0 0.362210 9.864046 4.400926 19 6 0 1.649736 10.254821 4.348173 20 6 0 2.671354 9.404510 4.441374 21 6 0 3.085823 7.562652 6.293777 22 6 0 2.306705 6.890380 7.353250 23 6 0 1.027114 5.483064 8.854919 24 6 0 1.325136 6.728218 9.334642 25 6 0 0.937746 7.282047 10.646566 26 6 0 0.399692 6.470145 11.652341 27 6 0 0.030061 7.006915 12.874979 28 6 0 0.200692 8.375443 13.112100 29 6 0 0.744172 9.195491 12.117712 30 6 0 1.108457 8.648396 10.897426 31 6 0 -0.178551 8.935780 14.378409 32 1 0 4.263577 5.609779 0.403403 33 1 0 5.982090 8.833989 2.399646 34 1 0 0.846489 6.508502 4.649850 35 1 0 -0.458701 10.488646 4.747362 36 1 0 3.720951 8.340202 6.705732 37 1 0 0.460336 4.694455 9.327503 38 1 0 0.276445 5.404950 11.490081 39 1 0 -0.384485 6.371580 13.649333 40 1 0 0.877007 10.255189 12.304063 41 1 0 1.530249 9.276574 10.122045 42 1 0 5.323304 8.168019 4.796854 43 1 0 5.599068 6.417701 4.950830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186523 0.000000 3 F 5.976512 5.282363 0.000000 4 O 2.853911 4.946406 4.232323 0.000000 5 H 3.744096 5.132088 4.329969 0.977773 0.000000 6 N 7.610754 7.065571 4.029255 4.811898 4.098779 7 N 5.594017 6.050860 4.019562 2.741035 1.921267 8 N 5.649221 6.220964 2.979368 2.945767 2.502725 9 N 2.566582 5.584048 5.344577 4.209683 5.164737 10 N 9.358049 11.603877 12.258128 11.762624 12.730013 11 C 6.846178 6.572193 4.473621 4.010254 3.149046 12 C 6.917203 6.825953 3.006986 4.245213 3.750387 13 C 4.691796 6.152845 2.793214 2.416570 2.487006 14 C 3.363100 4.919108 2.995033 1.377105 1.906823 15 C 3.710390 3.695986 2.425958 2.486846 2.939427 16 C 3.594017 2.338228 3.601156 2.815192 3.169035 17 C 4.680771 1.341090 3.988794 4.145451 4.401532 18 C 5.582814 2.407099 3.564213 5.056583 5.352611 19 C 5.787283 3.575573 2.343655 4.861760 5.128833 20 C 5.116889 4.062754 1.351153 3.806199 4.068777 21 C 2.869508 4.858340 3.274802 2.401585 3.209018 22 C 1.743010 4.995616 4.690941 2.912711 3.870724 23 C 1.715128 5.972917 7.076581 4.522301 5.440718 24 C 2.543872 6.102159 6.664183 4.951311 5.916816 25 C 3.990647 7.096338 7.706342 6.407355 7.375019 26 C 4.709078 8.056655 9.051437 7.373436 8.331717 27 C 6.084138 9.110820 10.088172 8.707500 9.671249 28 C 6.769660 9.317345 9.962027 9.179207 10.147193 29 C 6.299622 8.510624 8.762848 8.431206 9.386294 30 C 4.982684 7.372910 7.553751 7.046285 8.000414 31 C 8.201067 10.564571 11.215892 10.607601 11.575282 32 H 7.357318 6.851911 5.438225 4.589602 3.644633 33 H 7.423090 7.294819 2.747262 4.936657 4.594696 34 H 3.026970 2.593298 4.474651 2.435092 2.788207 35 H 6.185216 2.682990 4.493183 6.019393 6.368343 36 H 3.735947 5.600344 3.075717 3.328742 4.060476 37 H 2.447377 6.566817 8.111174 5.294343 6.158016 38 H 4.436712 8.155940 9.400561 7.228348 8.158571 39 H 6.782855 9.921886 11.108388 9.500400 10.453928 40 H 7.123314 8.923764 8.892548 9.047823 9.982776 41 H 4.915695 6.879196 6.617101 6.596968 7.520242 42 H 5.281308 6.500362 2.262898 3.352355 3.521046 43 H 4.705806 6.983112 3.837565 2.603023 2.706679 6 7 8 9 10 6 N 0.000000 7 N 2.252861 0.000000 8 N 2.187328 1.354752 0.000000 9 N 8.193679 6.625653 6.152916 0.000000 10 N 15.693899 14.242007 13.681303 7.618039 0.000000 11 C 1.354146 1.321298 2.090174 7.822012 15.424145 12 C 1.321267 2.200148 1.341613 7.202668 14.610988 13 C 3.610173 2.432227 1.452570 4.906501 12.359311 14 C 4.483445 2.876112 2.439958 3.780559 11.382358 15 C 4.941731 3.755548 3.294467 3.593187 10.951899 16 C 5.569697 4.250497 4.219079 4.002224 11.077463 17 C 6.193454 5.231855 5.174410 4.758919 11.240502 18 C 6.486482 5.912976 5.553609 4.990959 11.043341 19 C 5.724769 5.399801 4.774997 4.964041 11.290874 20 C 4.793107 4.293840 3.550842 4.490794 11.405534 21 C 5.790574 4.341848 3.767373 2.407456 9.951439 22 C 7.092356 5.398227 5.049793 1.301096 8.877112 23 C 9.196101 7.254736 7.183380 2.306120 7.770982 24 C 9.308881 7.569382 7.258509 1.376666 6.866927 25 C 10.637486 8.982952 8.586933 2.458342 5.391306 26 C 11.813583 10.040041 9.744253 3.736426 4.832130 27 C 13.048426 11.342610 10.980900 4.875581 3.509347 28 C 13.226232 11.694963 11.193711 5.074034 2.595307 29 C 12.194504 10.809174 10.208903 4.227038 3.511529 30 C 10.867452 9.435914 8.869486 2.843498 4.834441 31 C 14.585725 13.101562 12.564332 6.476263 1.159569 32 H 2.149433 2.100273 3.130802 8.575311 16.179061 33 H 2.148513 3.228251 2.129917 7.349246 14.531963 34 H 5.853662 4.211579 4.460771 4.126395 11.209716 35 H 7.534350 6.996098 6.633774 5.383849 10.710809 36 H 6.045542 4.890172 4.045908 2.564307 9.716135 37 H 10.055220 8.032213 8.076549 3.348605 7.733755 38 H 11.853534 9.950611 9.786188 4.090417 5.633763 39 H 13.957627 12.179170 11.879866 5.838800 3.489370 40 H 12.513450 11.286259 10.589025 4.860356 3.493133 41 H 10.091613 8.811787 8.149445 2.474199 5.652074 42 H 3.932305 3.306789 2.067197 4.960617 12.152465 43 H 4.154535 2.790435 2.084609 5.113936 12.452015 11 12 13 14 15 11 C 0.000000 12 C 2.090447 0.000000 13 C 3.480343 2.538755 0.000000 14 C 4.060911 3.616171 1.517764 0.000000 15 C 4.681547 4.132377 2.686748 1.564337 0.000000 16 C 5.078001 5.053868 3.896831 2.591134 1.482984 17 C 5.836804 5.773442 4.998455 3.828784 2.455024 18 C 6.425843 5.927956 5.313517 4.369252 2.813773 19 C 5.884770 5.005222 4.510026 3.880858 2.424624 20 C 4.917596 3.925849 3.181377 2.682836 1.472810 21 C 5.489445 4.802464 2.599197 1.471917 1.581544 22 C 6.618028 6.183392 3.884447 2.622838 2.681211 23 C 8.507649 8.410828 6.087655 4.796135 4.887154 24 C 8.803531 8.387321 6.042279 4.837595 4.724333 25 C 10.204095 9.659011 7.322370 6.191119 5.954647 26 C 11.289220 10.874917 8.488691 7.335861 7.193570 27 C 12.581560 12.068079 9.695846 8.586058 8.361894 28 C 12.893274 12.180007 9.887457 8.853108 8.485736 29 C 11.962916 11.114174 8.912027 7.937455 7.471635 30 C 10.598412 9.810852 7.585743 6.568557 6.140935 31 C 14.290395 13.517110 11.247882 10.248107 9.841679 32 H 1.080127 3.134243 4.462493 4.878365 5.454216 33 H 3.148394 1.079558 2.878796 4.062949 4.431465 34 H 5.124585 5.453235 4.160474 2.760566 2.221766 35 H 7.494203 6.981293 6.341258 5.358049 3.797143 36 H 5.965695 4.906155 2.759133 2.182037 2.211561 37 H 9.279766 9.334217 7.032267 5.738062 5.863485 38 H 11.218259 10.985219 8.577018 7.390649 7.387915 39 H 13.433277 13.003685 10.603146 9.479245 9.311194 40 H 12.390432 11.396598 9.304494 8.417379 7.854044 41 H 9.922489 9.005272 6.886791 5.943891 5.411577 42 H 4.143997 2.666322 1.086731 2.175104 2.895003 43 H 3.901568 3.176987 1.093303 2.121488 3.554596 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413292 1.452225 0.000000 19 C 2.761614 2.373225 1.346556 0.000000 20 C 2.442109 2.733911 2.354772 1.332448 0.000000 21 C 2.640372 3.724963 4.037000 3.618769 2.644923 22 C 3.104112 4.125911 4.619521 4.558679 3.864303 23 C 4.749345 5.576326 6.282767 6.593033 6.128674 24 C 4.828047 5.530033 5.924711 6.116139 5.737500 25 C 6.068246 6.584408 6.782771 7.001005 6.783410 26 C 7.181762 7.697804 8.006434 8.320892 8.109807 27 C 8.372400 8.776841 8.948917 9.267074 9.156996 28 C 8.608331 8.895683 8.838925 9.079549 9.074394 29 C 7.712773 7.960742 7.755105 7.893539 7.917315 30 C 6.403468 6.755983 6.651256 6.765079 6.685428 31 C 9.966249 10.177715 10.035152 10.280473 10.348252 32 H 5.613159 6.303205 7.021370 6.630972 5.765446 33 H 5.523020 6.148140 6.053857 4.958307 3.931301 34 H 1.082007 2.111354 3.399437 3.843322 3.429353 35 H 3.304024 2.190833 1.088135 2.158595 3.326593 36 H 3.480065 4.377114 4.349180 3.676109 2.713249 37 H 5.575961 6.347341 7.141812 7.558179 7.137750 38 H 7.277276 7.883873 8.375382 8.741512 8.450819 39 H 9.256428 9.670489 9.914026 10.282470 10.164808 40 H 8.175450 8.321778 7.929539 7.993328 8.109575 41 H 5.812353 6.127552 5.868615 5.857374 5.795559 42 H 4.299257 5.241101 5.257919 4.248665 2.947561 43 H 4.684582 5.886008 6.293200 5.539305 4.213322 21 22 23 24 25 21 C 0.000000 22 C 1.476976 0.000000 23 C 3.888756 2.423407 0.000000 24 C 3.611531 2.217135 1.367245 0.000000 25 C 4.862073 3.587950 2.540537 1.475786 0.000000 26 C 6.092871 4.721809 3.032087 2.508939 1.400096 27 C 7.277276 5.973791 4.413289 3.780063 2.421862 28 C 7.448096 6.309125 5.212717 4.271641 2.796000 29 C 6.485963 5.518618 4.950554 3.764364 2.421365 30 C 5.126636 4.133715 3.767993 2.485221 1.399636 31 C 8.826262 7.727420 6.624486 5.707363 4.231738 32 H 6.316432 7.332780 9.050905 9.468493 10.898625 33 H 5.016863 6.467168 8.800628 8.614851 9.791099 34 H 2.971254 3.096197 4.332062 4.714303 6.047091 35 H 4.849380 5.233129 6.643457 6.194032 6.858057 36 H 1.085209 2.126348 4.476495 3.905072 4.939241 37 H 4.931859 3.482649 1.080036 2.210006 2.943380 38 H 6.288868 4.841676 2.741110 2.738012 2.161558 39 H 8.219848 6.866755 5.076266 4.654735 3.404975 40 H 6.946378 6.154391 5.890017 4.632257 3.404491 41 H 4.473586 3.736713 4.031063 2.675105 2.145768 42 H 2.759269 4.155405 6.491080 6.216903 7.364591 43 H 3.070964 4.103011 6.084261 6.130312 7.410562 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408455 1.399360 0.000000 29 C 2.786171 2.423484 1.398806 0.000000 30 C 2.411850 2.787134 2.409009 1.386043 0.000000 31 C 3.720910 2.454454 1.435738 2.455529 3.722395 32 H 11.925118 13.244427 13.625964 12.746316 11.371564 33 H 11.061794 12.185953 12.181605 11.045690 9.797908 34 H 7.016835 8.280563 8.689776 7.937213 6.609083 35 H 8.035167 8.855479 8.652703 7.578998 6.608009 36 H 6.244743 7.311630 7.309926 6.235564 4.948778 37 H 2.926025 4.256430 5.285855 5.303316 4.303297 38 H 1.084509 2.131887 3.385338 3.870516 3.400504 39 H 2.147703 1.084031 2.155578 3.405027 3.871144 40 H 3.870288 3.405076 2.154941 1.084127 2.148019 41 H 3.390576 3.870473 3.394141 2.146434 1.083389 42 H 8.609438 9.727419 9.768700 8.695925 7.430523 43 H 8.482129 9.703255 9.979055 9.091222 7.778405 31 32 33 34 35 31 C 0.000000 32 H 15.036475 0.000000 33 H 13.470510 4.163388 0.000000 34 H 10.079050 5.524174 6.070067 0.000000 35 H 9.759454 8.060597 7.052194 4.189818 0.000000 36 H 8.627329 6.889775 4.888656 3.980491 5.091219 37 H 6.626362 9.743820 9.778585 5.031930 7.442780 38 H 4.584346 11.783616 11.267152 6.952089 8.476360 39 H 2.673777 14.058431 13.158731 9.084313 9.808202 40 H 2.675435 13.216444 11.232950 8.522064 7.677392 41 H 4.599215 10.740971 8.924697 6.170467 5.857667 42 H 11.075472 5.193266 2.573737 4.776765 6.230516 43 H 11.340232 4.807844 3.534642 4.762966 7.301407 36 37 38 39 40 36 H 0.000000 37 H 5.549484 0.000000 38 H 6.585615 2.283717 0.000000 39 H 8.303233 4.712185 2.456333 0.000000 40 H 6.564793 6.321020 4.954600 4.299248 0.000000 41 H 4.164992 4.771983 4.293370 4.954489 2.479036 42 H 2.498199 7.499392 8.826360 10.685150 8.971289 43 H 3.209831 6.966449 8.492219 10.557888 9.544329 41 42 43 41 H 0.000000 42 H 6.631275 0.000000 43 H 7.174252 1.778585 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): 0.3241365 0.0641944 0.0618327 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 2862.2422666983 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 = 2862.2081733624 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000068 0.000279 -0.000195 Rot= 1.000000 -0.000007 0.000010 0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 594. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 925 277. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 594. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2106 1844. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474563 A.U. after 7 cycles NFock= 7 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 -0.000000739 0.000008448 -0.000008186 2 9 -0.000038503 -0.000019431 -0.000006061 3 9 -0.000029939 -0.000002520 0.000008802 4 8 -0.000008387 0.000047902 0.000023829 5 1 0.000012942 -0.000018004 -0.000024047 6 7 -0.000015752 -0.000014251 -0.000024953 7 7 0.000010280 0.000020118 0.000021959 8 7 0.000011446 -0.000038453 -0.000016388 9 7 -0.000010893 -0.000005698 0.000014161 10 7 0.000012136 -0.000001887 -0.000010653 11 6 0.000013519 0.000022959 -0.000008093 12 6 -0.000014579 -0.000001819 0.000041330 13 6 -0.000033228 0.000017923 0.000010867 14 6 0.000037428 -0.000058754 -0.000019123 15 6 -0.000033055 0.000036566 0.000029419 16 6 -0.000015570 -0.000011548 -0.000007743 17 6 0.000063502 0.000036455 0.000016149 18 6 -0.000012259 -0.000031239 -0.000013237 19 6 -0.000013598 0.000019489 0.000011465 20 6 0.000048848 -0.000008290 -0.000020969 21 6 -0.000011119 -0.000003238 -0.000003236 22 6 0.000001967 -0.000028075 0.000002781 23 6 0.000011584 0.000015897 0.000001928 24 6 0.000009653 0.000012895 -0.000011241 25 6 0.000000111 0.000015578 0.000006662 26 6 0.000005911 0.000011924 -0.000007499 27 6 0.000005282 0.000018024 -0.000000919 28 6 0.000012844 -0.000004937 -0.000016849 29 6 -0.000008665 -0.000012130 0.000017919 30 6 -0.000003626 -0.000028919 -0.000012572 31 6 -0.000027545 0.000002679 0.000027125 32 1 0.000000770 -0.000001224 -0.000009396 33 1 0.000006513 0.000007581 -0.000006975 34 1 -0.000001169 -0.000005172 -0.000002224 35 1 -0.000000093 0.000008055 -0.000001113 36 1 0.000003976 0.000011570 0.000001203 37 1 -0.000001723 -0.000011737 -0.000001485 38 1 0.000001014 -0.000010909 -0.000003001 39 1 -0.000002257 -0.000002830 0.000007249 40 1 -0.000001313 0.000004573 0.000002123 41 1 0.000003093 0.000003413 -0.000007599 42 1 -0.000001244 0.000007029 -0.000001685 43 1 0.000012434 -0.000008015 0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063502 RMS 0.000018175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042091 RMS 0.000008172 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= -1.32D-07 DEPred=-1.10D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 4.74D-03 DXMaxT set to 2.06D-01 ITU= 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00182 0.00616 0.01059 0.01086 0.01137 Eigenvalues --- 0.01459 0.01476 0.01646 0.01691 0.01788 Eigenvalues --- 0.01803 0.01860 0.01885 0.02007 0.02088 Eigenvalues --- 0.02102 0.02109 0.02153 0.02158 0.02187 Eigenvalues --- 0.02188 0.02212 0.02214 0.02217 0.02281 Eigenvalues --- 0.02381 0.02403 0.02485 0.02516 0.02528 Eigenvalues --- 0.02588 0.02669 0.02710 0.02883 0.03145 Eigenvalues --- 0.04494 0.04567 0.05271 0.05702 0.06514 Eigenvalues --- 0.07775 0.08998 0.09202 0.11021 0.12552 Eigenvalues --- 0.13041 0.15624 0.15856 0.15989 0.15991 Eigenvalues --- 0.16000 0.16001 0.16006 0.16081 0.16216 Eigenvalues --- 0.16623 0.17584 0.17776 0.20298 0.20856 Eigenvalues --- 0.22006 0.22563 0.22866 0.23192 0.23399 Eigenvalues --- 0.23842 0.24001 0.24297 0.24599 0.24789 Eigenvalues --- 0.24977 0.25000 0.25238 0.25865 0.26412 Eigenvalues --- 0.26882 0.30165 0.30378 0.30755 0.32075 Eigenvalues --- 0.32866 0.33336 0.33979 0.34514 0.34945 Eigenvalues --- 0.35011 0.35079 0.35204 0.35308 0.35381 Eigenvalues --- 0.35396 0.35431 0.35604 0.35689 0.35786 Eigenvalues --- 0.35957 0.35995 0.36210 0.37551 0.40301 Eigenvalues --- 0.41955 0.42538 0.44791 0.45796 0.46344 Eigenvalues --- 0.46857 0.47936 0.48309 0.48778 0.49524 Eigenvalues --- 0.50625 0.51241 0.52104 0.52646 0.54296 Eigenvalues --- 0.54662 0.56243 0.57898 0.58587 0.60672 Eigenvalues --- 0.63848 0.65040 1.28659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.11812217D-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. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.24615 0.19422 -0.51178 0.07140 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00044051 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29381 -0.00001 0.00003 -0.00006 -0.00002 3.29379 R2 3.24112 0.00000 -0.00002 0.00001 -0.00000 3.24112 R3 2.53429 0.00004 0.00002 0.00007 0.00010 2.53439 R4 2.55331 -0.00003 -0.00002 -0.00005 -0.00006 2.55325 R5 1.84772 0.00003 -0.00010 0.00007 -0.00003 1.84769 R6 2.60235 -0.00003 0.00004 -0.00008 -0.00004 2.60231 R7 2.55897 -0.00002 0.00004 -0.00005 -0.00000 2.55897 R8 2.49683 0.00002 0.00004 0.00002 0.00006 2.49689 R9 2.56011 -0.00002 -0.00002 -0.00004 -0.00006 2.56005 R10 2.49689 0.00002 -0.00001 0.00003 0.00002 2.49691 R11 2.53528 -0.00001 -0.00003 -0.00001 -0.00004 2.53524 R12 2.74496 0.00000 -0.00000 0.00002 0.00001 2.74497 R13 2.45872 0.00000 0.00001 0.00001 0.00001 2.45873 R14 2.60152 -0.00002 0.00001 -0.00004 -0.00003 2.60149 R15 2.19127 -0.00001 0.00001 -0.00001 -0.00000 2.19127 R16 2.04114 0.00001 -0.00000 0.00001 0.00001 2.04115 R17 2.04007 0.00001 -0.00001 0.00001 0.00001 2.04007 R18 2.86816 -0.00001 -0.00001 -0.00003 -0.00005 2.86811 R19 2.05362 0.00000 -0.00002 0.00001 -0.00000 2.05362 R20 2.06604 0.00001 -0.00001 0.00003 0.00002 2.06606 R21 2.95617 0.00003 0.00008 0.00017 0.00025 2.95642 R22 2.78152 0.00001 -0.00001 0.00000 -0.00000 2.78152 R23 2.80243 0.00001 -0.00003 -0.00001 -0.00004 2.80239 R24 2.78321 0.00001 0.00006 -0.00005 0.00002 2.78323 R25 2.98869 0.00000 -0.00016 0.00004 -0.00012 2.98857 R26 2.54340 -0.00001 -0.00001 -0.00000 -0.00001 2.54338 R27 2.04470 0.00000 0.00000 0.00000 0.00001 2.04471 R28 2.74431 -0.00002 0.00002 -0.00008 -0.00006 2.74424 R29 2.54462 0.00000 -0.00000 0.00004 0.00004 2.54466 R30 2.05628 0.00000 -0.00002 0.00002 -0.00000 2.05628 R31 2.51796 0.00002 -0.00003 0.00007 0.00004 2.51800 R32 2.79108 -0.00000 0.00002 -0.00001 0.00001 2.79109 R33 2.05075 0.00001 -0.00000 0.00002 0.00002 2.05077 R34 2.58372 0.00000 -0.00001 0.00001 -0.00000 2.58372 R35 2.04097 0.00001 -0.00001 0.00002 0.00001 2.04098 R36 2.78883 0.00000 0.00000 0.00001 0.00001 2.78884 R37 2.64580 -0.00001 0.00000 -0.00001 -0.00001 2.64579 R38 2.64493 -0.00002 -0.00002 -0.00003 -0.00005 2.64488 R39 2.61820 0.00001 0.00003 0.00000 0.00003 2.61823 R40 2.04943 0.00001 -0.00001 0.00002 0.00001 2.04944 R41 2.64441 -0.00001 -0.00002 -0.00001 -0.00003 2.64438 R42 2.04852 0.00001 -0.00001 0.00002 0.00000 2.04853 R43 2.64336 -0.00001 -0.00000 -0.00002 -0.00002 2.64334 R44 2.71315 0.00002 0.00001 0.00003 0.00005 2.71320 R45 2.61924 0.00002 0.00002 0.00002 0.00004 2.61928 R46 2.04870 0.00001 -0.00002 0.00002 -0.00000 2.04870 R47 2.04731 0.00001 0.00000 0.00002 0.00002 2.04733 A1 1.55292 -0.00001 -0.00002 -0.00001 -0.00003 1.55290 A2 1.86601 0.00002 0.00007 0.00006 0.00013 1.86615 A3 1.79355 -0.00001 -0.00005 -0.00001 -0.00006 1.79348 A4 1.79262 0.00000 -0.00002 0.00000 -0.00002 1.79260 A5 1.90879 -0.00000 0.00003 -0.00000 0.00003 1.90881 A6 2.09514 0.00002 -0.00005 0.00007 0.00002 2.09516 A7 2.27905 -0.00002 0.00001 -0.00007 -0.00006 2.27899 A8 1.95045 0.00000 -0.00001 0.00000 -0.00001 1.95045 A9 2.00205 0.00000 0.00004 0.00000 0.00004 2.00209 A10 2.15757 -0.00001 -0.00002 -0.00003 -0.00005 2.15752 A11 2.12356 0.00000 -0.00001 0.00002 0.00001 2.12357 A12 1.92773 0.00000 0.00001 0.00001 0.00002 1.92775 A13 2.21135 -0.00001 0.00002 -0.00006 -0.00004 2.21130 A14 2.14409 0.00001 -0.00003 0.00006 0.00002 2.14411 A15 1.92754 0.00001 0.00001 0.00002 0.00003 1.92756 A16 1.88721 -0.00000 0.00004 -0.00004 -0.00000 1.88721 A17 1.90449 -0.00001 -0.00005 -0.00001 -0.00006 1.90443 A18 1.95828 -0.00001 0.00001 -0.00004 -0.00002 1.95826 A19 1.87744 0.00001 -0.00002 0.00006 0.00004 1.87748 A20 1.90840 0.00000 0.00000 0.00001 0.00001 1.90841 A21 1.97390 0.00001 -0.00005 0.00008 0.00003 1.97393 A22 2.01225 -0.00000 -0.00003 -0.00003 -0.00005 2.01220 A23 2.00478 0.00000 -0.00005 0.00004 -0.00000 2.00478 A24 2.11730 -0.00000 0.00011 -0.00008 0.00003 2.11733 A25 2.10780 -0.00000 0.00009 -0.00005 0.00004 2.10783 A26 2.03267 0.00000 -0.00007 -0.00005 -0.00012 2.03254 A27 2.16540 -0.00000 -0.00012 0.00000 -0.00012 2.16529 A28 1.94469 0.00000 0.00000 0.00003 0.00004 1.94472 A29 2.07618 0.00000 0.00014 0.00001 0.00015 2.07634 A30 2.09337 -0.00000 0.00006 0.00001 0.00006 2.09343 A31 2.10033 -0.00001 0.00008 -0.00007 0.00001 2.10033 A32 2.08066 0.00001 -0.00004 0.00005 0.00001 2.08066 A33 2.10207 0.00000 -0.00004 0.00003 -0.00001 2.10206 A34 2.11122 -0.00001 -0.00003 -0.00005 -0.00009 2.11113 A35 2.07643 -0.00000 0.00007 -0.00004 0.00003 2.07646 A36 2.07939 0.00001 -0.00005 0.00009 0.00004 2.07943 A37 2.02332 0.00000 -0.00006 0.00009 0.00002 2.02334 A38 2.06776 0.00001 0.00005 0.00000 0.00005 2.06781 A39 2.17395 -0.00001 -0.00001 -0.00007 -0.00009 2.17386 A40 2.14739 -0.00001 0.00009 -0.00013 -0.00004 2.14735 A41 2.06576 0.00001 -0.00002 0.00001 -0.00001 2.06575 A42 2.12395 -0.00000 0.00002 -0.00005 -0.00003 2.12392 A43 2.08611 -0.00000 -0.00000 0.00006 0.00006 2.08617 A44 2.19220 0.00000 0.00001 0.00002 0.00004 2.19223 A45 2.03038 -0.00000 -0.00006 0.00000 -0.00006 2.03031 A46 2.13701 -0.00000 0.00001 -0.00000 0.00000 2.13701 A47 1.93167 -0.00000 -0.00003 -0.00006 -0.00009 1.93159 A48 1.94180 0.00000 0.00002 -0.00001 0.00001 1.94181 A49 1.99248 0.00001 0.00001 0.00002 0.00002 1.99250 A50 2.19628 0.00001 -0.00001 0.00003 0.00002 2.19629 A51 2.09435 -0.00001 0.00000 -0.00004 -0.00004 2.09431 A52 1.93264 0.00001 0.00002 0.00000 0.00003 1.93267 A53 2.10349 -0.00001 -0.00002 -0.00004 -0.00007 2.10342 A54 2.24699 0.00000 0.00000 0.00004 0.00004 2.24703 A55 1.99622 -0.00001 -0.00000 -0.00001 -0.00002 1.99620 A56 2.07704 -0.00000 0.00000 -0.00001 -0.00000 2.07704 A57 2.20988 0.00001 0.00000 0.00002 0.00002 2.20990 A58 2.11982 0.00000 -0.00000 0.00001 0.00000 2.11983 A59 2.08710 -0.00000 0.00000 -0.00001 -0.00000 2.08709 A60 2.07626 -0.00000 -0.00000 -0.00000 -0.00000 2.07626 A61 2.10806 0.00000 -0.00000 -0.00000 -0.00000 2.10806 A62 2.10106 -0.00000 0.00000 -0.00001 -0.00000 2.10105 A63 2.07400 0.00000 -0.00000 0.00001 0.00001 2.07401 A64 2.08965 0.00000 -0.00001 0.00001 -0.00000 2.08965 A65 2.10055 0.00000 -0.00001 0.00001 0.00000 2.10056 A66 2.09296 -0.00000 0.00002 -0.00002 -0.00000 2.09296 A67 2.09468 -0.00001 0.00002 -0.00002 0.00001 2.09469 A68 2.09315 0.00000 -0.00001 0.00001 0.00000 2.09315 A69 2.09534 0.00001 -0.00002 0.00001 -0.00001 2.09534 A70 2.09045 0.00000 -0.00003 0.00001 -0.00001 2.09044 A71 2.09261 -0.00000 0.00002 -0.00001 0.00001 2.09262 A72 2.10013 -0.00000 0.00000 -0.00000 0.00000 2.10013 A73 2.10723 0.00000 0.00002 -0.00001 0.00001 2.10724 A74 2.07744 -0.00000 -0.00001 0.00000 -0.00000 2.07744 A75 2.09852 0.00000 -0.00001 0.00000 -0.00001 2.09851 A76 3.14079 0.00001 0.00002 0.00010 0.00012 3.14091 A77 3.14145 0.00001 0.00001 0.00061 0.00062 3.14207 D1 0.00892 -0.00000 -0.00001 -0.00005 -0.00006 0.00886 D2 3.13645 -0.00000 0.00003 -0.00001 0.00002 3.13647 D3 -0.00983 0.00000 0.00001 0.00004 0.00005 -0.00978 D4 3.12067 0.00000 -0.00002 0.00002 -0.00000 3.12067 D5 -0.84540 0.00001 0.00026 0.00016 0.00042 -0.84498 D6 1.69811 0.00001 0.00035 0.00010 0.00045 1.69857 D7 2.92181 0.00000 0.00023 0.00008 0.00031 2.92212 D8 -0.00841 0.00000 0.00006 -0.00011 -0.00006 -0.00846 D9 3.13382 0.00000 -0.00003 0.00008 0.00005 3.13387 D10 0.00775 -0.00000 0.00003 -0.00004 -0.00001 0.00774 D11 -3.12789 -0.00000 -0.00009 0.00008 -0.00001 -3.12790 D12 -0.00028 -0.00000 0.00013 -0.00022 -0.00010 -0.00038 D13 3.12152 -0.00001 -0.00003 -0.00038 -0.00041 3.12111 D14 0.00550 -0.00000 -0.00012 0.00021 0.00010 0.00560 D15 -3.13671 0.00000 -0.00003 0.00002 -0.00001 -3.13672 D16 -0.00498 0.00000 -0.00010 0.00017 0.00007 -0.00492 D17 3.13093 -0.00000 0.00001 0.00005 0.00007 3.13099 D18 -3.12402 0.00001 0.00008 0.00034 0.00042 -3.12360 D19 0.01189 0.00001 0.00019 0.00023 0.00042 0.01231 D20 -0.84817 -0.00000 -0.00049 0.00011 -0.00038 -0.84855 D21 -2.99695 0.00000 -0.00054 0.00017 -0.00037 -2.99732 D22 1.21208 0.00000 -0.00054 0.00019 -0.00035 1.21173 D23 2.26884 -0.00001 -0.00069 -0.00008 -0.00077 2.26807 D24 0.12007 -0.00000 -0.00074 -0.00002 -0.00076 0.11931 D25 -1.95409 -0.00000 -0.00074 0.00000 -0.00074 -1.95483 D26 -0.00535 0.00000 0.00000 0.00004 0.00005 -0.00530 D27 -3.13378 0.00000 -0.00003 0.00000 -0.00003 -3.13381 D28 -0.00256 0.00000 0.00000 -0.00001 -0.00001 -0.00256 D29 -3.13415 -0.00000 0.00003 0.00000 0.00003 -3.13412 D30 1.16535 0.00000 -0.00005 -0.00010 -0.00015 1.16520 D31 -1.33790 -0.00000 -0.00009 -0.00006 -0.00015 -1.33805 D32 -2.64288 0.00001 -0.00008 0.00002 -0.00005 -2.64293 D33 -3.01097 -0.00000 0.00002 -0.00017 -0.00015 -3.01112 D34 0.76896 -0.00001 -0.00002 -0.00013 -0.00015 0.76881 D35 -0.53602 0.00000 -0.00001 -0.00004 -0.00005 -0.53607 D36 -0.91141 0.00000 0.00002 -0.00014 -0.00012 -0.91153 D37 2.86853 -0.00000 -0.00002 -0.00010 -0.00012 2.86840 D38 1.56355 0.00001 -0.00001 -0.00002 -0.00002 1.56353 D39 -0.03782 -0.00000 -0.00029 0.00003 -0.00027 -0.03809 D40 -2.58619 -0.00000 0.00007 0.00004 0.00011 -2.58608 D41 2.45247 0.00000 -0.00026 0.00002 -0.00023 2.45224 D42 -0.09590 0.00001 0.00010 0.00004 0.00014 -0.09576 D43 0.07555 0.00001 0.00008 0.00008 0.00016 0.07571 D44 2.66598 0.00000 0.00002 0.00010 0.00012 2.66610 D45 -2.38847 0.00000 0.00011 -0.00006 0.00005 -2.38843 D46 0.20196 -0.00000 0.00005 -0.00004 0.00001 0.20196 D47 -2.91445 0.00000 0.00057 0.00004 0.00062 -2.91383 D48 0.24438 0.00000 0.00043 0.00004 0.00047 0.24486 D49 -0.29351 -0.00000 0.00022 0.00002 0.00024 -0.29327 D50 2.86531 -0.00000 0.00008 0.00002 0.00010 2.86541 D51 2.25612 0.00000 0.00055 0.00010 0.00065 2.25676 D52 -0.86824 0.00000 0.00041 0.00010 0.00051 -0.86774 D53 0.09260 0.00000 -0.00075 -0.00006 -0.00081 0.09179 D54 3.10627 -0.00000 -0.00070 0.00004 -0.00067 3.10560 D55 -2.48140 0.00000 -0.00039 -0.00002 -0.00041 -2.48181 D56 0.53227 0.00000 -0.00034 0.00008 -0.00026 0.53200 D57 1.25872 -0.00000 -0.00075 -0.00010 -0.00085 1.25787 D58 -2.01080 -0.00000 -0.00070 -0.00000 -0.00071 -2.01150 D59 -0.21348 -0.00001 -0.00022 -0.00014 -0.00035 -0.21383 D60 -2.55837 -0.00000 -0.00021 -0.00005 -0.00026 -2.55862 D61 2.28531 -0.00000 0.00013 -0.00004 0.00008 2.28539 D62 -0.05958 0.00000 0.00013 0.00005 0.00018 -0.05940 D63 3.13520 0.00000 -0.00009 0.00006 -0.00003 3.13517 D64 -0.20050 0.00000 -0.00016 0.00005 -0.00012 -0.20061 D65 -0.02384 0.00000 0.00005 0.00006 0.00011 -0.02372 D66 2.92365 0.00000 -0.00002 0.00005 0.00003 2.92368 D67 -2.82723 -0.00000 0.00009 -0.00020 -0.00011 -2.82735 D68 0.50857 -0.00000 0.00023 -0.00028 -0.00005 0.50852 D69 0.50456 -0.00000 0.00017 -0.00019 -0.00002 0.50454 D70 -2.44282 0.00000 0.00032 -0.00027 0.00005 -2.44278 D71 -0.26988 0.00001 -0.00030 0.00031 0.00000 -0.26987 D72 2.66424 0.00001 -0.00045 0.00040 -0.00005 2.66419 D73 2.75003 -0.00000 0.00044 -0.00013 0.00031 2.75034 D74 -0.25923 -0.00000 0.00039 -0.00024 0.00015 -0.25908 D75 -0.08313 -0.00001 0.00017 -0.00004 0.00013 -0.08300 D76 3.04364 -0.00000 0.00021 0.00000 0.00022 3.04386 D77 1.24532 0.00000 0.00028 0.00004 0.00032 1.24564 D78 -1.91109 0.00001 0.00032 0.00008 0.00040 -1.91068 D79 -2.69696 -0.00000 0.00026 -0.00007 0.00019 -2.69678 D80 0.42982 -0.00000 0.00029 -0.00002 0.00027 0.43009 D81 0.00923 -0.00000 -0.00001 -0.00003 -0.00004 0.00919 D82 3.13993 -0.00000 -0.00003 -0.00004 -0.00008 3.13985 D83 -3.12012 -0.00000 0.00002 0.00000 0.00002 -3.12010 D84 0.01058 0.00000 -0.00001 -0.00001 -0.00002 0.01056 D85 -2.95336 0.00000 0.00022 0.00009 0.00031 -2.95304 D86 0.18896 0.00000 0.00022 0.00008 0.00030 0.18926 D87 0.19958 0.00000 0.00025 0.00010 0.00035 0.19994 D88 -2.94129 0.00000 0.00025 0.00010 0.00034 -2.94094 D89 -3.13183 -0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D90 0.02278 0.00000 0.00000 0.00001 0.00001 0.02279 D91 0.00905 -0.00000 0.00000 -0.00000 0.00000 0.00905 D92 -3.11953 0.00000 0.00001 0.00001 0.00002 -3.11951 D93 3.13374 0.00000 0.00000 0.00000 0.00001 3.13375 D94 -0.00707 -0.00000 0.00001 -0.00001 0.00000 -0.00706 D95 -0.00715 0.00000 -0.00000 -0.00000 -0.00000 -0.00715 D96 3.13523 -0.00000 0.00001 -0.00001 -0.00000 3.13522 D97 -0.00476 0.00000 -0.00001 0.00001 0.00000 -0.00475 D98 -3.14000 -0.00000 0.00000 -0.00000 0.00000 -3.14000 D99 3.12402 -0.00000 -0.00001 -0.00000 -0.00001 3.12401 D100 -0.01123 -0.00000 0.00000 -0.00001 -0.00001 -0.01124 D101 -0.00154 -0.00000 0.00001 -0.00002 -0.00001 -0.00155 D102 -3.13957 -0.00000 0.00001 -0.00002 -0.00001 -3.13957 D103 3.13373 -0.00000 -0.00000 -0.00001 -0.00001 3.13372 D104 -0.00429 -0.00000 0.00000 -0.00001 -0.00001 -0.00430 D105 0.00341 0.00000 -0.00001 0.00001 0.00001 0.00342 D106 -3.13986 0.00000 -0.00000 0.00000 0.00000 -3.13986 D107 3.14143 0.00000 -0.00001 0.00002 0.00001 3.14144 D108 -0.00184 0.00000 -0.00001 0.00001 0.00000 -0.00184 D109 0.00099 -0.00000 0.00000 -0.00001 -0.00000 0.00099 D110 -3.14139 -0.00000 -0.00001 0.00000 -0.00000 -3.14140 D111 -3.13891 0.00000 -0.00000 0.00001 0.00000 -3.13891 D112 0.00189 0.00000 -0.00001 0.00002 0.00001 0.00189 Item Value Threshold Converged? Maximum Force 0.000042 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.002203 0.000006 NO RMS Displacement 0.000441 0.000004 NO Predicted change in Energy=-5.161697D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.677106 5.266390 7.282646 2 9 0 -1.112246 8.030589 3.893579 3 9 0 3.895894 9.709733 3.958401 4 8 0 3.114996 5.646068 4.846721 5 1 0 3.306018 5.420038 3.914824 6 7 0 5.274247 7.430851 0.934595 7 7 0 4.409632 6.015074 2.458919 8 7 0 4.980125 7.079157 3.073359 9 7 0 2.050708 7.512623 8.466821 10 7 0 -0.485050 9.387789 15.401359 11 6 0 4.609573 6.276711 1.179300 12 6 0 5.484425 7.909477 2.148092 13 6 0 4.949536 7.185099 4.521743 14 6 0 3.544883 6.939734 5.041625 15 6 0 2.434544 8.036512 4.933042 16 6 0 1.071882 7.565099 4.586486 17 6 0 0.122011 8.443975 4.216658 18 6 0 0.362558 9.864266 4.400414 19 6 0 1.650138 10.254991 4.348085 20 6 0 2.671667 9.404598 4.441809 21 6 0 3.085960 7.562395 6.293909 22 6 0 2.306857 6.890104 7.353390 23 6 0 1.027290 5.482859 8.855076 24 6 0 1.325241 6.728049 9.334751 25 6 0 0.937750 7.281964 10.646617 26 6 0 0.400038 6.470051 11.652559 27 6 0 0.030312 7.006910 12.875148 28 6 0 0.200503 8.375519 13.112023 29 6 0 0.743644 9.195582 12.117474 30 6 0 1.108026 8.648385 10.897237 31 6 0 -0.178850 8.935958 14.378282 32 1 0 4.263282 5.609971 0.403267 33 1 0 5.981146 8.834354 2.399733 34 1 0 0.846476 6.508733 4.649977 35 1 0 -0.458394 10.489006 4.746498 36 1 0 3.721226 8.339839 6.705880 37 1 0 0.460517 4.694224 9.327637 38 1 0 0.277145 5.404780 11.490484 39 1 0 -0.383970 6.371569 13.649642 40 1 0 0.876142 10.255354 12.303634 41 1 0 1.529562 9.276578 10.121716 42 1 0 5.323395 8.167699 4.796890 43 1 0 5.599053 6.417336 4.950696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.187201 0.000000 3 F 5.976364 5.282537 0.000000 4 O 2.854018 4.946109 4.232291 0.000000 5 H 3.744220 5.131909 4.330281 0.977757 0.000000 6 N 7.610655 7.064174 4.029461 4.811708 4.098666 7 N 5.594244 6.050759 4.020308 2.741139 1.921377 8 N 5.649262 6.220528 2.979730 2.945719 2.502673 9 N 2.566596 5.584542 5.343955 4.209734 5.164822 10 N 9.358117 11.604498 12.257145 11.762704 12.730111 11 C 6.846236 6.571348 4.474191 4.010168 3.149006 12 C 6.917025 6.824768 3.006920 4.244974 3.750214 13 C 4.691784 6.152613 2.793079 2.416561 2.486955 14 C 3.363160 4.919027 2.994909 1.377084 1.906885 15 C 3.710516 3.695976 2.425931 2.486903 2.939757 16 C 3.594390 2.338208 3.601248 2.815087 3.169193 17 C 4.681416 1.341141 3.988864 4.145265 4.401500 18 C 5.583527 2.407135 3.564228 5.056511 5.352656 19 C 5.787790 3.575655 2.343625 4.861750 5.128979 20 C 5.117057 4.062813 1.351120 3.806184 4.069009 21 C 2.869514 4.858572 3.274393 2.401564 3.209076 22 C 1.742998 4.996124 4.690554 2.912749 3.870807 23 C 1.715126 5.973692 7.076212 4.522397 5.440831 24 C 2.543893 6.102811 6.663620 4.951396 5.916923 25 C 3.990675 7.096932 7.705641 6.407445 7.375126 26 C 4.709124 8.057546 9.050780 7.373560 8.331854 27 C 6.084195 9.111638 10.087436 8.707630 9.671392 28 C 6.769688 9.317832 9.961166 9.179291 10.147293 29 C 6.299640 8.510816 8.761935 8.431264 9.386371 30 C 4.982672 7.373093 7.552888 7.046318 8.000468 31 C 8.201119 10.565033 11.214998 10.607708 11.575403 32 H 7.357459 6.851129 5.438934 4.589569 3.644648 33 H 7.422801 7.293410 2.746636 4.936368 4.594493 34 H 3.027261 2.593217 4.474777 2.434971 2.788379 35 H 6.186124 2.683059 4.493127 6.019403 6.368432 36 H 3.735931 5.600636 3.075021 3.328722 4.060496 37 H 2.447335 6.567641 8.110847 5.294420 6.158102 38 H 4.436771 8.157098 9.400013 7.228500 8.158733 39 H 6.782927 9.922878 11.107688 9.500555 10.454095 40 H 7.123316 8.923693 8.891542 9.047847 9.982821 41 H 4.915658 6.879050 6.616162 6.596952 7.520253 42 H 5.281288 6.500172 2.262452 3.352332 3.521007 43 H 4.705777 6.982952 3.837353 2.603114 2.706593 6 7 8 9 10 6 N 0.000000 7 N 2.252898 0.000000 8 N 2.187351 1.354721 0.000000 9 N 8.193431 6.625863 6.152952 0.000000 10 N 15.693514 14.242186 13.681284 7.618014 0.000000 11 C 1.354146 1.321308 2.090140 7.821971 15.424038 12 C 1.321300 2.200127 1.341592 7.202377 14.610582 13 C 3.610189 2.432221 1.452576 4.906538 12.359313 14 C 4.483257 2.876310 2.439966 3.780572 11.382329 15 C 4.941489 3.756124 3.294682 3.592963 10.951513 16 C 5.569039 4.250846 4.219011 4.002231 11.077351 17 C 6.192244 5.231911 5.174082 4.759325 11.240857 18 C 6.485221 5.913078 5.553363 4.991567 11.043834 19 C 5.723796 5.400060 4.774899 4.964375 11.290967 20 C 4.792666 4.294327 3.550959 4.490644 11.405125 21 C 5.790350 4.342057 3.767403 2.407440 9.951373 22 C 7.092160 5.398443 5.049829 1.301104 8.877105 23 C 9.195941 7.254951 7.183407 2.306094 7.771066 24 C 9.308662 7.569601 7.258546 1.376649 6.866958 25 C 10.637233 8.983171 8.586976 2.458330 5.391330 26 C 11.813374 10.040263 9.744275 3.736388 4.832192 27 C 13.048195 11.342840 10.980936 4.875561 3.509405 28 C 13.225922 11.695173 11.193753 5.074026 2.595330 29 C 12.194155 10.809384 10.208969 4.227060 3.511486 30 C 10.867107 9.436109 8.869538 2.843506 4.834431 31 C 14.585415 13.101791 12.564395 6.476278 1.159568 32 H 2.149410 2.100293 3.130776 8.575341 16.179040 33 H 2.148524 3.228234 2.129913 7.348801 14.531355 34 H 5.853163 4.211949 4.460735 4.126290 11.209556 35 H 7.533000 6.996197 6.633548 5.384724 10.711650 36 H 6.045317 4.890308 4.045906 2.564338 9.716085 37 H 10.055062 8.032399 8.076556 3.348595 7.733935 38 H 11.853387 9.950832 9.786192 4.090362 5.633849 39 H 13.957432 12.179408 11.879898 5.838775 3.489457 40 H 12.513041 11.286449 10.589093 4.860382 3.493052 41 H 10.091212 8.811961 8.149502 2.474228 5.652050 42 H 3.932261 3.306790 2.067201 4.960645 12.152425 43 H 4.154730 2.790249 2.084580 5.114054 12.452159 11 12 13 14 15 11 C 0.000000 12 C 2.090419 0.000000 13 C 3.480326 2.538710 0.000000 14 C 4.060877 3.615903 1.517739 0.000000 15 C 4.681691 4.132052 2.686867 1.564469 0.000000 16 C 5.077806 5.053206 3.896767 2.591132 1.482963 17 C 5.836162 5.772359 4.998284 3.828755 2.455003 18 C 6.425205 5.926860 5.313476 4.369352 2.813807 19 C 5.884400 5.004313 4.510035 3.880977 2.424689 20 C 4.917634 3.925319 3.181392 2.682879 1.472819 21 C 5.489409 4.802176 2.599200 1.471915 1.581483 22 C 6.618016 6.183137 3.884456 2.622866 2.681163 23 C 8.507673 8.410598 6.087644 4.796162 4.887111 24 C 8.803518 8.387052 6.042306 4.837618 4.724158 25 C 10.204063 9.658723 7.322424 6.191138 5.954382 26 C 11.289231 10.874642 8.488685 7.335878 7.193395 27 C 12.581562 12.067796 9.695870 8.586082 8.361666 28 C 12.893206 12.179687 9.887533 8.853116 8.485375 29 C 11.962812 11.113849 8.912166 7.937470 7.471188 30 C 10.598301 9.810524 7.585864 6.568558 6.140494 31 C 14.290336 13.516800 11.247987 10.248134 9.841310 32 H 1.080132 3.134220 4.462490 4.878394 5.454470 33 H 3.148365 1.079560 2.878747 4.062580 4.430868 34 H 5.124483 5.452713 4.160411 2.760534 2.221755 35 H 7.493505 6.980170 6.341296 5.358233 3.797186 36 H 5.965630 4.905865 2.759099 2.182003 2.211450 37 H 9.279781 9.333990 7.032238 5.738077 5.863458 38 H 11.218320 10.984969 8.576953 7.390668 7.387857 39 H 13.433313 13.003417 10.603144 9.479275 9.311024 40 H 12.390275 11.396246 9.304667 8.417380 7.853503 41 H 9.922322 9.004919 6.886959 5.943877 5.411016 42 H 4.143951 2.666221 1.086728 2.175063 2.895031 43 H 3.901574 3.177139 1.093313 2.121505 3.554737 16 17 18 19 20 16 C 0.000000 17 C 1.345901 0.000000 18 C 2.413283 1.452191 0.000000 19 C 2.761654 2.373231 1.346576 0.000000 20 C 2.442129 2.733904 2.354781 1.332468 0.000000 21 C 2.640419 3.725205 4.037432 3.619100 2.644924 22 C 3.104277 4.126397 4.620174 4.559122 3.864333 23 C 4.749587 5.576976 6.283519 6.593493 6.128698 24 C 4.828132 5.530555 5.925395 6.116511 5.737391 25 C 6.068224 6.584837 6.783376 7.001277 6.783191 26 C 7.181915 7.698461 8.007229 8.321290 8.109672 27 C 8.372476 8.777415 8.949637 9.267398 9.156794 28 C 8.608185 8.895975 8.839387 9.079672 9.074043 29 C 7.712457 7.960794 7.755346 7.893509 7.916868 30 C 6.403155 6.756046 6.651527 6.765091 6.685012 31 C 9.966085 10.177975 10.035574 10.280559 10.347877 32 H 5.613099 6.302670 7.020816 6.630710 5.765609 33 H 5.522116 6.146793 6.052435 4.957006 3.930382 34 H 1.082011 2.111344 3.399421 3.843365 3.429386 35 H 3.304025 2.190834 1.088135 2.158566 3.326569 36 H 3.480097 4.377375 4.349678 3.676466 2.713172 37 H 5.576218 6.348018 7.142581 7.558655 7.137795 38 H 7.277621 7.884752 8.376360 8.742054 8.450804 39 H 9.256609 9.671198 9.914861 10.282875 10.164663 40 H 8.174971 8.321598 7.929541 7.993111 8.109007 41 H 5.811832 6.127327 5.868609 5.857187 5.795009 42 H 4.299157 5.240934 5.257893 4.248649 2.947484 43 H 4.684580 5.885921 6.293252 5.539374 4.213347 21 22 23 24 25 21 C 0.000000 22 C 1.476982 0.000000 23 C 3.888723 2.423364 0.000000 24 C 3.611507 2.217121 1.367245 0.000000 25 C 4.862048 3.587945 2.540553 1.475792 0.000000 26 C 6.092826 4.721786 3.032145 2.508944 1.400092 27 C 7.277242 5.973786 4.413352 3.780082 2.421869 28 C 7.448067 6.309123 5.212739 4.271648 2.796001 29 C 6.485958 5.518638 4.950556 3.764376 2.421370 30 C 5.126619 4.133715 3.767956 2.485204 1.399612 31 C 8.826253 7.727442 6.624535 5.707395 4.231763 32 H 6.316464 7.332840 9.051015 9.468557 10.898666 33 H 5.016432 6.466778 8.800265 8.614433 9.790651 34 H 2.971196 3.096223 4.332202 4.714278 6.046975 35 H 4.849946 5.233984 6.644485 6.195016 6.858990 36 H 1.085220 2.126368 4.476457 3.905071 4.939255 37 H 4.931822 3.482602 1.080042 2.210032 2.943443 38 H 6.288810 4.841639 2.741202 2.738016 2.161557 39 H 8.219810 6.866748 5.076349 4.654757 3.404985 40 H 6.946374 6.154411 5.890000 4.632261 3.404490 41 H 4.473578 3.736719 4.030999 2.675082 2.145751 42 H 2.759271 4.155411 6.491052 6.216913 7.364625 43 H 3.070997 4.103048 6.084279 6.130412 7.410724 26 27 28 29 30 26 C 0.000000 27 C 1.385510 0.000000 28 C 2.408455 1.399345 0.000000 29 C 2.786167 2.423468 1.398796 0.000000 30 C 2.411825 2.787120 2.409009 1.386065 0.000000 31 C 3.720937 2.454462 1.435762 2.455535 3.722421 32 H 11.925224 13.244519 13.625964 12.746258 11.371500 33 H 11.061352 12.185496 12.181113 11.045198 9.797422 34 H 7.016906 8.280564 8.689556 7.936828 6.608690 35 H 8.036329 8.856567 8.653495 7.579521 6.608566 36 H 6.244681 7.311595 7.309954 6.235675 4.948888 37 H 2.926172 4.256575 5.285936 5.303355 4.303290 38 H 1.084516 2.131911 3.385344 3.870519 3.400482 39 H 2.147721 1.084033 2.155565 3.405011 3.871134 40 H 3.870283 3.405062 2.154938 1.084126 2.148039 41 H 3.390560 3.870469 3.394148 2.146457 1.083399 42 H 8.609394 9.727405 9.768758 8.696069 7.430655 43 H 8.482188 9.703372 9.979282 9.091554 7.778706 31 32 33 34 35 31 C 0.000000 32 H 15.036481 0.000000 33 H 13.470023 4.163361 0.000000 34 H 10.078821 5.524208 6.069344 0.000000 35 H 9.760193 8.059954 7.050735 4.189818 0.000000 36 H 8.627381 6.889770 4.888219 3.980436 5.091888 37 H 6.626470 9.743921 9.778235 5.032088 7.443839 38 H 4.584379 11.783792 11.266737 6.952365 8.477719 39 H 2.673776 14.058571 13.158285 9.084425 9.809424 40 H 2.675440 13.216317 11.232434 8.521532 7.677623 41 H 4.599244 10.740832 8.924191 6.169886 5.857894 42 H 11.075558 5.193239 2.573602 4.776667 6.230577 43 H 11.340502 4.807830 3.534881 4.762959 7.301566 36 37 38 39 40 36 H 0.000000 37 H 5.549446 0.000000 38 H 6.585492 2.283949 0.000000 39 H 8.303165 4.712364 2.456363 0.000000 40 H 6.564949 6.321034 4.954602 4.299233 0.000000 41 H 4.165189 4.771938 4.293355 4.954487 2.479058 42 H 2.498163 7.499352 8.826242 10.685098 8.971486 43 H 3.209817 6.966440 8.492161 10.557951 9.544735 41 42 43 41 H 0.000000 42 H 6.631482 0.000000 43 H 7.174640 1.778599 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): 0.3241258 0.0641957 0.0618328 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 2862.2338226781 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 = 2862.1997296953 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000223 0.000282 -0.000173 Rot= 1.000000 -0.000007 0.000005 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 616. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 1801 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1948 1827. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474567 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005006 0.000014790 -0.000005421 2 9 -0.000009404 -0.000002727 -0.000001468 3 9 -0.000005837 0.000004628 -0.000002838 4 8 -0.000009550 0.000038277 0.000040164 5 1 0.000016484 -0.000010980 -0.000035200 6 7 -0.000016203 -0.000016506 0.000019683 7 7 -0.000015969 0.000014344 0.000002601 8 7 0.000020880 -0.000020139 0.000010929 9 7 -0.000001579 -0.000006849 0.000000982 10 7 -0.000010272 -0.000000986 -0.000014920 11 6 0.000020719 0.000004597 -0.000023299 12 6 -0.000010673 0.000019096 0.000001112 13 6 -0.000010842 0.000009856 0.000005757 14 6 0.000009772 -0.000048224 -0.000012939 15 6 -0.000012626 0.000030498 0.000002584 16 6 -0.000000111 -0.000018032 -0.000002444 17 6 0.000015888 0.000020249 0.000009695 18 6 -0.000000920 -0.000022970 -0.000009496 19 6 -0.000008877 0.000010346 0.000013600 20 6 0.000008482 -0.000010437 -0.000007157 21 6 -0.000003868 0.000001007 -0.000001895 22 6 0.000001684 -0.000012372 0.000001337 23 6 0.000000109 0.000000855 0.000007085 24 6 0.000002835 0.000006488 -0.000005795 25 6 -0.000000282 -0.000002107 0.000002850 26 6 0.000001290 0.000008415 0.000005956 27 6 0.000004364 -0.000000365 -0.000014329 28 6 -0.000010439 0.000008362 -0.000003149 29 6 -0.000003809 -0.000015629 -0.000002779 30 6 -0.000000386 0.000000585 -0.000000472 31 6 0.000019136 -0.000003578 0.000023934 32 1 -0.000000030 -0.000001390 -0.000004199 33 1 0.000003849 0.000005046 -0.000005707 34 1 -0.000001231 -0.000001967 0.000000692 35 1 -0.000004752 0.000004330 -0.000003664 36 1 0.000001180 0.000004780 0.000002819 37 1 -0.000001032 -0.000005397 0.000002015 38 1 0.000001822 -0.000007008 -0.000002173 39 1 -0.000001833 -0.000002597 0.000004989 40 1 -0.000001620 0.000004872 0.000001660 41 1 0.000001186 0.000000763 -0.000002237 42 1 0.000002073 0.000001913 -0.000001430 43 1 0.000005387 -0.000003835 0.000002566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048224 RMS 0.000011863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039272 RMS 0.000005458 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= -4.47D-08 DEPred=-5.16D-08 R= 8.66D-01 Trust test= 8.66D-01 RLast= 3.06D-03 DXMaxT set to 2.06D-01 ITU= 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00138 0.00555 0.01043 0.01081 0.01126 Eigenvalues --- 0.01458 0.01486 0.01598 0.01688 0.01788 Eigenvalues --- 0.01834 0.01872 0.01972 0.02070 0.02098 Eigenvalues --- 0.02103 0.02151 0.02158 0.02186 0.02188 Eigenvalues --- 0.02212 0.02214 0.02217 0.02279 0.02325 Eigenvalues --- 0.02383 0.02471 0.02512 0.02517 0.02531 Eigenvalues --- 0.02581 0.02684 0.02900 0.03050 0.03724 Eigenvalues --- 0.04481 0.04598 0.05224 0.05692 0.06518 Eigenvalues --- 0.07832 0.08860 0.09197 0.11083 0.12212 Eigenvalues --- 0.13089 0.15615 0.15855 0.15988 0.15998 Eigenvalues --- 0.16001 0.16006 0.16006 0.16074 0.16092 Eigenvalues --- 0.16745 0.17502 0.17762 0.20331 0.20945 Eigenvalues --- 0.22021 0.22556 0.22823 0.23053 0.23356 Eigenvalues --- 0.23791 0.23978 0.24308 0.24630 0.24801 Eigenvalues --- 0.24978 0.25001 0.25252 0.25883 0.26222 Eigenvalues --- 0.26951 0.29926 0.30385 0.30862 0.32063 Eigenvalues --- 0.33256 0.33476 0.34081 0.34488 0.34953 Eigenvalues --- 0.35018 0.35051 0.35211 0.35298 0.35376 Eigenvalues --- 0.35397 0.35432 0.35583 0.35723 0.35753 Eigenvalues --- 0.35962 0.35975 0.36234 0.37345 0.40224 Eigenvalues --- 0.41950 0.42543 0.45786 0.46123 0.46374 Eigenvalues --- 0.47006 0.47632 0.47969 0.49107 0.49701 Eigenvalues --- 0.50349 0.51289 0.51946 0.52802 0.54244 Eigenvalues --- 0.55268 0.56307 0.57609 0.59232 0.60252 Eigenvalues --- 0.63938 0.65715 1.28546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-6.48930855D-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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.99687 0.36178 -0.46901 0.11036 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019475 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29379 -0.00001 -0.00000 -0.00003 -0.00004 3.29375 R2 3.24112 0.00001 -0.00001 0.00002 0.00001 3.24113 R3 2.53439 0.00001 0.00003 0.00002 0.00005 2.53444 R4 2.55325 -0.00000 -0.00002 -0.00001 -0.00003 2.55321 R5 1.84769 0.00004 -0.00003 0.00006 0.00003 1.84773 R6 2.60231 -0.00003 -0.00000 -0.00005 -0.00005 2.60226 R7 2.55897 -0.00002 0.00001 -0.00004 -0.00003 2.55894 R8 2.49689 -0.00000 0.00002 0.00001 0.00003 2.49692 R9 2.56005 0.00001 -0.00003 0.00000 -0.00002 2.56003 R10 2.49691 0.00001 0.00000 0.00002 0.00002 2.49693 R11 2.53524 0.00001 -0.00002 0.00001 -0.00001 2.53523 R12 2.74497 -0.00000 -0.00000 0.00001 0.00001 2.74498 R13 2.45873 -0.00000 0.00001 0.00000 0.00001 2.45874 R14 2.60149 -0.00001 -0.00001 -0.00002 -0.00003 2.60146 R15 2.19127 -0.00001 0.00000 -0.00001 -0.00001 2.19126 R16 2.04115 0.00000 0.00000 0.00001 0.00001 2.04117 R17 2.04007 0.00000 0.00000 0.00001 0.00001 2.04008 R18 2.86811 -0.00001 -0.00002 -0.00001 -0.00003 2.86808 R19 2.05362 0.00000 -0.00000 0.00001 0.00000 2.05362 R20 2.06606 0.00001 0.00000 0.00002 0.00002 2.06608 R21 2.95642 0.00002 0.00008 0.00008 0.00016 2.95658 R22 2.78152 0.00000 -0.00001 0.00001 0.00000 2.78152 R23 2.80239 0.00000 -0.00001 0.00001 -0.00001 2.80239 R24 2.78323 0.00000 0.00002 -0.00002 -0.00000 2.78322 R25 2.98857 0.00000 -0.00006 0.00002 -0.00004 2.98853 R26 2.54338 0.00000 -0.00001 0.00000 -0.00000 2.54338 R27 2.04471 0.00000 0.00000 -0.00000 0.00000 2.04471 R28 2.74424 -0.00001 -0.00001 -0.00004 -0.00005 2.74419 R29 2.54466 -0.00000 0.00001 0.00001 0.00002 2.54468 R30 2.05628 0.00000 -0.00000 0.00001 0.00001 2.05628 R31 2.51800 0.00001 0.00001 0.00002 0.00003 2.51803 R32 2.79109 -0.00000 0.00000 -0.00000 0.00000 2.79109 R33 2.05077 0.00000 0.00001 0.00001 0.00002 2.05078 R34 2.58372 0.00000 -0.00000 0.00001 0.00000 2.58372 R35 2.04098 0.00001 0.00000 0.00001 0.00001 2.04100 R36 2.78884 -0.00000 0.00000 0.00000 0.00001 2.78885 R37 2.64579 -0.00000 -0.00000 -0.00000 -0.00001 2.64578 R38 2.64488 -0.00000 -0.00002 -0.00000 -0.00002 2.64486 R39 2.61823 -0.00000 0.00001 -0.00001 0.00001 2.61824 R40 2.04944 0.00001 0.00000 0.00001 0.00001 2.04945 R41 2.64438 0.00000 -0.00001 0.00000 -0.00001 2.64437 R42 2.04853 0.00001 -0.00000 0.00001 0.00001 2.04854 R43 2.64334 -0.00000 -0.00001 -0.00001 -0.00001 2.64333 R44 2.71320 0.00000 0.00002 0.00001 0.00002 2.71322 R45 2.61928 -0.00000 0.00002 0.00000 0.00002 2.61930 R46 2.04870 0.00001 -0.00000 0.00001 0.00001 2.04871 R47 2.04733 0.00000 0.00001 0.00000 0.00001 2.04734 A1 1.55290 0.00000 -0.00000 -0.00000 -0.00001 1.55289 A2 1.86615 -0.00000 0.00005 -0.00000 0.00004 1.86619 A3 1.79348 0.00002 -0.00004 0.00005 0.00001 1.79349 A4 1.79260 0.00001 -0.00004 0.00005 0.00001 1.79261 A5 1.90881 -0.00000 0.00003 -0.00004 -0.00000 1.90881 A6 2.09516 0.00001 -0.00001 0.00004 0.00003 2.09519 A7 2.27899 -0.00000 -0.00002 -0.00001 -0.00003 2.27896 A8 1.95045 0.00000 -0.00000 0.00000 -0.00000 1.95044 A9 2.00209 -0.00001 0.00004 -0.00005 -0.00001 2.00208 A10 2.15752 0.00000 -0.00003 0.00002 -0.00001 2.15751 A11 2.12357 0.00001 -0.00001 0.00004 0.00002 2.12359 A12 1.92775 -0.00001 0.00000 -0.00001 -0.00000 1.92775 A13 2.21130 -0.00000 -0.00001 -0.00003 -0.00004 2.21127 A14 2.14411 0.00001 0.00001 0.00004 0.00004 2.14416 A15 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 -0.00000 0.00000 -0.00001 -0.00001 1.88720 A17 1.90443 0.00000 -0.00002 0.00001 -0.00002 1.90442 A18 1.95826 0.00000 0.00000 -0.00001 -0.00001 1.95825 A19 1.87748 0.00000 0.00001 0.00002 0.00003 1.87751 A20 1.90841 -0.00000 0.00001 -0.00000 0.00000 1.90841 A21 1.97393 0.00000 -0.00000 0.00004 0.00004 1.97397 A22 2.01220 -0.00000 -0.00001 -0.00001 -0.00002 2.01218 A23 2.00478 0.00000 -0.00002 0.00003 0.00001 2.00479 A24 2.11733 0.00000 0.00004 -0.00003 0.00001 2.11734 A25 2.10783 -0.00000 0.00002 -0.00004 -0.00002 2.10782 A26 2.03254 -0.00001 -0.00005 -0.00002 -0.00007 2.03248 A27 2.16529 0.00001 -0.00004 0.00001 -0.00002 2.16526 A28 1.94472 0.00000 0.00001 0.00001 0.00002 1.94474 A29 2.07634 -0.00000 0.00006 -0.00001 0.00005 2.07638 A30 2.09343 0.00000 0.00002 0.00001 0.00003 2.09346 A31 2.10033 -0.00001 0.00002 -0.00004 -0.00002 2.10031 A32 2.08066 0.00000 -0.00001 0.00003 0.00002 2.08068 A33 2.10206 0.00000 -0.00001 0.00001 0.00000 2.10207 A34 2.11113 -0.00000 -0.00003 -0.00001 -0.00004 2.11109 A35 2.07646 -0.00001 0.00002 -0.00003 -0.00001 2.07645 A36 2.07943 0.00001 0.00000 0.00005 0.00005 2.07948 A37 2.02334 0.00000 -0.00000 0.00003 0.00003 2.02337 A38 2.06781 0.00000 0.00002 0.00000 0.00002 2.06783 A39 2.17386 -0.00000 -0.00003 -0.00002 -0.00005 2.17382 A40 2.14735 -0.00000 0.00000 -0.00004 -0.00003 2.14732 A41 2.06575 0.00001 -0.00000 0.00001 0.00001 2.06576 A42 2.12392 -0.00001 -0.00001 -0.00002 -0.00003 2.12389 A43 2.08617 -0.00000 0.00002 0.00001 0.00002 2.08619 A44 2.19223 -0.00001 0.00001 -0.00000 0.00001 2.19224 A45 2.03031 0.00000 -0.00003 0.00001 -0.00002 2.03029 A46 2.13701 -0.00000 -0.00000 0.00001 0.00001 2.13702 A47 1.93159 0.00000 -0.00003 -0.00001 -0.00004 1.93155 A48 1.94181 0.00000 0.00001 -0.00002 -0.00001 1.94180 A49 1.99250 0.00000 0.00000 0.00001 0.00001 1.99251 A50 2.19629 0.00000 0.00000 0.00001 0.00001 2.19631 A51 2.09431 -0.00000 -0.00000 -0.00002 -0.00003 2.09428 A52 1.93267 -0.00001 0.00001 -0.00000 0.00000 1.93267 A53 2.10342 0.00000 -0.00002 -0.00001 -0.00003 2.10339 A54 2.24703 0.00000 0.00001 0.00001 0.00003 2.24706 A55 1.99620 0.00000 -0.00000 -0.00000 -0.00001 1.99620 A56 2.07704 0.00000 0.00000 -0.00000 -0.00000 2.07704 A57 2.20990 -0.00000 0.00000 0.00001 0.00001 2.20990 A58 2.11983 -0.00000 -0.00000 0.00000 0.00000 2.11983 A59 2.08709 -0.00000 -0.00000 -0.00000 -0.00000 2.08709 A60 2.07626 0.00000 0.00000 -0.00000 -0.00000 2.07626 A61 2.10806 0.00000 -0.00000 0.00000 -0.00000 2.10806 A62 2.10105 -0.00000 0.00000 -0.00001 -0.00001 2.10104 A63 2.07401 0.00000 0.00000 0.00001 0.00001 2.07401 A64 2.08965 0.00000 -0.00000 0.00001 0.00001 2.08966 A65 2.10056 0.00000 -0.00000 0.00001 0.00001 2.10056 A66 2.09296 -0.00000 0.00000 -0.00002 -0.00001 2.09295 A67 2.09469 -0.00000 0.00001 -0.00002 -0.00001 2.09468 A68 2.09315 0.00000 -0.00000 0.00001 0.00001 2.09316 A69 2.09534 0.00000 -0.00001 0.00001 0.00000 2.09534 A70 2.09044 0.00000 -0.00001 0.00002 0.00001 2.09044 A71 2.09262 -0.00000 0.00001 -0.00001 -0.00001 2.09261 A72 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A73 2.10724 -0.00000 0.00001 -0.00001 -0.00000 2.10724 A74 2.07744 0.00000 -0.00000 -0.00000 -0.00000 2.07744 A75 2.09851 0.00000 -0.00000 0.00001 0.00000 2.09851 A76 3.14091 0.00000 0.00004 -0.00001 0.00003 3.14094 A77 3.14207 -0.00002 -0.00013 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-2.48181 0.00000 -0.00017 0.00005 -0.00012 -2.48193 D56 0.53200 0.00000 -0.00014 0.00010 -0.00004 0.53196 D57 1.25787 0.00000 -0.00033 0.00004 -0.00029 1.25758 D58 -2.01150 -0.00000 -0.00030 0.00008 -0.00021 -2.01172 D59 -0.21383 -0.00000 -0.00013 -0.00003 -0.00016 -0.21399 D60 -2.55862 -0.00000 -0.00011 -0.00001 -0.00012 -2.55874 D61 2.28539 -0.00000 0.00002 -0.00001 0.00001 2.28541 D62 -0.05940 0.00000 0.00004 0.00001 0.00006 -0.05934 D63 3.13517 -0.00000 -0.00003 0.00003 -0.00000 3.13517 D64 -0.20061 0.00000 -0.00005 0.00003 -0.00002 -0.20063 D65 -0.02372 -0.00000 0.00004 0.00000 0.00004 -0.02368 D66 2.92368 -0.00000 0.00001 0.00001 0.00002 2.92370 D67 -2.82735 -0.00000 -0.00001 -0.00009 -0.00010 -2.82745 D68 0.50852 -0.00000 0.00003 -0.00015 -0.00011 0.50841 D69 0.50454 -0.00000 0.00001 -0.00010 -0.00008 0.50446 D70 -2.44278 -0.00000 0.00006 -0.00016 -0.00009 -2.44287 D71 -0.26987 0.00001 -0.00005 0.00018 0.00013 -0.26974 D72 2.66419 0.00001 -0.00009 0.00025 0.00016 2.66435 D73 2.75034 -0.00000 0.00015 -0.00013 0.00002 2.75036 D74 -0.25908 -0.00000 0.00011 -0.00018 -0.00006 -0.25914 D75 -0.08300 -0.00000 0.00008 -0.00018 -0.00010 -0.08310 D76 3.04386 -0.00000 0.00009 -0.00010 -0.00002 3.04384 D77 1.24564 -0.00000 0.00015 -0.00014 0.00001 1.24565 D78 -1.91068 0.00000 0.00015 -0.00006 0.00009 -1.91059 D79 -2.69678 -0.00000 0.00011 -0.00016 -0.00005 -2.69682 D80 0.43009 -0.00000 0.00011 -0.00008 0.00003 0.43012 D81 0.00919 -0.00000 0.00002 -0.00010 -0.00008 0.00912 D82 3.13985 -0.00000 0.00001 -0.00007 -0.00006 3.13978 D83 -3.12010 -0.00000 0.00000 -0.00001 -0.00000 -3.12010 D84 0.01056 0.00000 -0.00001 0.00002 0.00001 0.01057 D85 -2.95304 0.00000 0.00010 0.00007 0.00017 -2.95287 D86 0.18926 0.00000 0.00011 0.00006 0.00017 0.18943 D87 0.19994 0.00000 0.00012 0.00004 0.00016 0.20010 D88 -2.94094 0.00000 0.00012 0.00004 0.00016 -2.94078 D89 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D90 0.02279 0.00000 0.00000 0.00001 0.00001 0.02281 D91 0.00905 0.00000 -0.00000 0.00001 0.00001 0.00906 D92 -3.11951 0.00000 -0.00000 0.00002 0.00002 -3.11949 D93 3.13375 -0.00000 -0.00000 -0.00000 -0.00000 3.13374 D94 -0.00706 -0.00000 0.00000 -0.00001 -0.00001 -0.00707 D95 -0.00715 -0.00000 0.00000 -0.00001 -0.00001 -0.00716 D96 3.13522 -0.00000 0.00000 -0.00001 -0.00001 3.13521 D97 -0.00475 -0.00000 -0.00000 -0.00000 -0.00001 -0.00476 D98 -3.14000 0.00000 0.00000 0.00000 0.00001 -3.13999 D99 3.12401 -0.00000 -0.00000 -0.00002 -0.00002 3.12399 D100 -0.01124 0.00000 0.00000 -0.00001 -0.00000 -0.01124 D101 -0.00155 0.00000 0.00001 0.00000 0.00001 -0.00154 D102 -3.13957 0.00000 0.00001 0.00002 0.00003 -3.13954 D103 3.13372 0.00000 0.00000 -0.00001 -0.00000 3.13372 D104 -0.00430 0.00000 0.00001 0.00001 0.00002 -0.00428 D105 0.00342 -0.00000 -0.00001 -0.00000 -0.00001 0.00341 D106 -3.13986 -0.00000 -0.00000 -0.00000 -0.00000 -3.13986 D107 3.14144 -0.00000 -0.00001 -0.00002 -0.00003 3.14141 D108 -0.00184 -0.00000 -0.00001 -0.00001 -0.00002 -0.00186 D109 0.00099 0.00000 0.00000 0.00001 0.00001 0.00100 D110 -3.14140 0.00000 0.00000 0.00001 0.00001 -3.14138 D111 -3.13891 -0.00000 -0.00000 0.00000 0.00000 -3.13891 D112 0.00189 0.00000 -0.00000 0.00001 0.00001 0.00190 Item Value Threshold Converged? Maximum Force 0.000039 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001004 0.000006 NO RMS Displacement 0.000195 0.000004 NO Predicted change in Energy=-2.833529D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.676915 5.266373 7.282597 2 9 0 -1.112138 8.030707 3.893219 3 9 0 3.896045 9.709810 3.958806 4 8 0 3.114859 5.646076 4.846630 5 1 0 3.306097 5.419966 3.914779 6 7 0 5.273961 7.430997 0.934665 7 7 0 4.409757 6.014948 2.458951 8 7 0 4.980169 7.079035 3.073433 9 7 0 2.050696 7.512540 8.466835 10 7 0 -0.485238 9.387919 15.401266 11 6 0 4.609684 6.276636 1.179328 12 6 0 5.484104 7.909598 2.148194 13 6 0 4.949514 7.184993 4.521819 14 6 0 3.544846 6.939663 5.041632 15 6 0 2.434512 8.036574 4.933135 16 6 0 1.071881 7.565190 4.586437 17 6 0 0.122112 8.444099 4.216433 18 6 0 0.362644 9.864375 4.400128 19 6 0 1.650243 10.255102 4.348066 20 6 0 2.671735 9.404658 4.441946 21 6 0 3.085923 7.562304 6.293927 22 6 0 2.306808 6.890010 7.353398 23 6 0 1.027224 5.482821 8.855088 24 6 0 1.325220 6.727999 9.334766 25 6 0 0.937776 7.281928 10.646643 26 6 0 0.400240 6.470003 11.652665 27 6 0 0.030551 7.006878 12.875263 28 6 0 0.200611 8.375510 13.112068 29 6 0 0.743573 9.195581 12.117438 30 6 0 1.107921 8.648368 10.897187 31 6 0 -0.178672 8.935965 14.378356 32 1 0 4.263496 5.609878 0.403256 33 1 0 5.980634 8.834583 2.399826 34 1 0 0.846418 6.508834 4.649925 35 1 0 -0.458364 10.489185 4.745967 36 1 0 3.721238 8.339705 6.705926 37 1 0 0.460434 4.694178 9.327631 38 1 0 0.277468 5.404702 11.490643 39 1 0 -0.383592 6.371528 13.649830 40 1 0 0.875969 10.255380 12.303542 41 1 0 1.529334 9.276574 10.121601 42 1 0 5.323363 8.167597 4.796964 43 1 0 5.599029 6.417225 4.950794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.187316 0.000000 3 F 5.976308 5.282573 0.000000 4 O 2.854083 4.946005 4.232306 0.000000 5 H 3.744332 5.131981 4.330443 0.977776 0.000000 6 N 7.610557 7.063636 4.029525 4.811563 4.098514 7 N 5.594314 6.050763 4.020630 2.741138 1.921329 8 N 5.649274 6.220444 2.979964 2.945671 2.502577 9 N 2.566592 5.584799 5.343747 4.209752 5.164892 10 N 9.358142 11.604748 12.256800 11.762756 12.730211 11 C 6.846288 6.571241 4.474535 4.010139 3.148955 12 C 6.916894 6.824235 3.006828 4.244810 3.750041 13 C 4.691791 6.152560 2.793113 2.416552 2.486893 14 C 3.363181 4.919017 2.994923 1.377055 1.906903 15 C 3.710518 3.695969 2.425925 2.486933 2.939957 16 C 3.594427 2.338203 3.601280 2.815042 3.169359 17 C 4.681529 1.341169 3.988855 4.145192 4.401607 18 C 5.583687 2.407130 3.564208 5.056491 5.352780 19 C 5.787884 3.575692 2.343606 4.861768 5.129146 20 C 5.117066 4.062824 1.351102 3.806188 4.069163 21 C 2.869507 4.858654 3.274274 2.401549 3.209118 22 C 1.742979 4.996320 4.690437 2.912765 3.870880 23 C 1.715131 5.974006 7.076097 4.522455 5.440943 24 C 2.543902 6.103130 6.663428 4.951437 5.917016 25 C 3.990688 7.097293 7.705396 6.407484 7.375218 26 C 4.709153 8.058046 9.050551 7.373610 8.331955 27 C 6.084224 9.112139 10.087174 8.707679 9.671492 28 C 6.769707 9.318229 9.960863 9.179331 10.147385 29 C 6.299642 8.511074 8.761609 8.431289 9.386449 30 C 4.982661 7.373313 7.552578 7.046332 8.000537 31 C 8.201152 10.565461 11.214686 10.607757 11.575505 32 H 7.357563 6.851108 5.439337 4.589581 3.644650 33 H 7.422639 7.292726 2.746261 4.936202 4.594327 34 H 3.027276 2.593192 4.474831 2.434927 2.788564 35 H 6.186410 2.683042 4.493097 6.019448 6.368596 36 H 3.735930 5.600743 3.074803 3.328710 4.060507 37 H 2.447324 6.567971 8.110750 5.294473 6.158209 38 H 4.436805 8.157682 9.399821 7.228552 8.158832 39 H 6.782972 9.923463 11.107447 9.500620 10.454210 40 H 7.123313 8.923860 8.891183 9.047864 9.982891 41 H 4.915631 6.879121 6.615819 6.596947 7.520303 42 H 5.281293 6.500090 2.262337 3.352316 3.520950 43 H 4.705820 6.982947 3.837357 2.603194 2.706546 6 7 8 9 10 6 N 0.000000 7 N 2.252885 0.000000 8 N 2.187355 1.354710 0.000000 9 N 8.193270 6.625905 6.152928 0.000000 10 N 15.693326 14.242241 13.681268 7.618028 0.000000 11 C 1.354132 1.321320 2.090153 7.821997 15.424067 12 C 1.321314 2.200112 1.341586 7.202164 14.610353 13 C 3.610188 2.432235 1.452580 4.906484 12.359279 14 C 4.483127 2.876354 2.439956 3.780567 11.382335 15 C 4.941352 3.756348 3.294805 3.592905 10.951386 16 C 5.568746 4.250984 4.219034 4.002291 11.077341 17 C 6.191763 5.231961 5.174028 4.759533 11.241003 18 C 6.484736 5.913153 5.553357 4.991869 11.044047 19 C 5.723479 5.400239 4.774986 4.964501 11.290949 20 C 4.792488 4.294546 3.551086 4.490604 11.404975 21 C 5.790203 4.342107 3.767400 2.407426 9.951366 22 C 7.092024 5.398494 5.049821 1.301107 8.877120 23 C 9.195829 7.255016 7.183398 2.306078 7.771086 24 C 9.308515 7.569653 7.258524 1.376635 6.866976 25 C 10.637069 8.983217 8.586945 2.458320 5.391346 26 C 11.813222 10.040303 9.744224 3.736363 4.832216 27 C 13.048031 11.342880 10.980883 4.875543 3.509428 28 C 13.225738 11.695216 11.193713 5.074024 2.595340 29 C 12.193957 10.809427 10.208944 4.227068 3.511481 30 C 10.866910 9.436146 8.869512 2.843509 4.834441 31 C 14.585231 13.101841 12.564359 6.476288 1.159565 32 H 2.149398 2.100323 3.130797 8.575425 16.179134 33 H 2.148520 3.228234 2.129935 7.348524 14.531040 34 H 5.852921 4.212086 4.460757 4.126320 11.209540 35 H 7.532469 6.996273 6.633560 5.385225 10.712092 36 H 6.045176 4.890332 4.045887 2.564315 9.716076 37 H 10.054954 8.032456 8.076542 3.348592 7.733986 38 H 11.853248 9.950863 9.786124 4.090322 5.633889 39 H 13.957286 12.179455 11.879843 5.838759 3.489481 40 H 12.512828 11.286492 10.589077 4.860399 3.493031 41 H 10.090995 8.811994 8.149485 2.474244 5.652058 42 H 3.932223 3.306793 2.067198 4.960585 12.152377 43 H 4.154840 2.790247 2.084578 5.113993 12.452136 11 12 13 14 15 11 C 0.000000 12 C 2.090425 0.000000 13 C 3.480351 2.538688 0.000000 14 C 4.060897 3.615727 1.517723 0.000000 15 C 4.681861 4.131832 2.686933 1.564553 0.000000 16 C 5.077875 5.052857 3.896763 2.591147 1.482958 17 C 5.836113 5.771852 4.998242 3.828758 2.454981 18 C 6.425167 5.926358 5.313499 4.369425 2.813821 19 C 5.884504 5.003930 4.510094 3.881068 2.424716 20 C 4.917809 3.925038 3.181441 2.682936 1.472818 21 C 5.489437 4.801978 2.599174 1.471915 1.581463 22 C 6.618051 6.182954 3.884424 2.622873 2.681155 23 C 8.507729 8.410437 6.087608 4.796171 4.887109 24 C 8.803556 8.386853 6.042252 4.837617 4.724114 25 C 10.204096 9.658505 7.322357 6.191131 5.954317 26 C 11.289270 10.874424 8.488585 7.335863 7.193365 27 C 12.581598 12.067566 9.695769 8.586067 8.361621 28 C 12.893234 12.179446 9.887456 8.853107 8.485290 29 C 11.962830 11.113605 8.912118 7.937463 7.471063 30 C 10.598314 9.810283 7.585818 6.568546 6.140363 31 C 14.290372 13.516558 11.247912 10.248132 9.841232 32 H 1.080138 3.134231 4.462529 4.878455 5.454708 33 H 3.148367 1.079564 2.878751 4.062379 4.430514 34 H 5.124561 5.452424 4.160408 2.760536 2.221765 35 H 7.493436 6.979658 6.341377 5.358377 3.797243 36 H 5.965641 4.905671 2.759048 2.181995 2.211412 37 H 9.279833 9.333836 7.032199 5.738082 5.863462 38 H 11.218360 10.984759 8.576827 7.390643 7.387862 39 H 13.433363 13.003198 10.603035 9.479266 9.311008 40 H 12.390286 11.395995 9.304637 8.417376 7.853347 41 H 9.922320 9.004668 6.886937 5.943864 5.410834 42 H 4.143955 2.666155 1.086729 2.175042 2.895025 43 H 3.901606 3.177255 1.093323 2.121523 3.554824 16 17 18 19 20 16 C 0.000000 17 C 1.345899 0.000000 18 C 2.413292 1.452164 0.000000 19 C 2.761694 2.373235 1.346585 0.000000 20 C 2.442141 2.733881 2.354781 1.332484 0.000000 21 C 2.640435 3.725281 4.037606 3.619215 2.644930 22 C 3.104349 4.126576 4.620435 4.559270 3.864347 23 C 4.749698 5.577232 6.283817 6.593639 6.128706 24 C 4.828218 5.530804 5.925712 6.116639 5.737359 25 C 6.068304 6.585101 6.783713 7.001389 6.783131 26 C 7.182069 7.698829 8.007651 8.321458 8.109646 27 C 8.372616 8.777774 8.950055 9.267548 9.156748 28 C 8.608258 8.896246 8.839733 9.079760 9.073953 29 C 7.712453 7.960956 7.755596 7.893528 7.916735 30 C 6.403135 6.756184 6.651759 6.765109 6.684880 31 C 9.966172 10.178265 10.035936 10.280651 10.347789 32 H 5.613257 6.302713 7.020853 6.630891 5.765854 33 H 5.521638 6.146123 6.051735 4.956389 3.929892 34 H 1.082013 2.111347 3.399425 3.843408 3.429407 35 H 3.304065 2.190829 1.088138 2.158551 3.326582 36 H 3.480115 4.377463 4.349883 3.676585 2.713151 37 H 5.576333 6.348284 7.142884 7.558809 7.137814 38 H 7.277833 7.885189 8.376834 8.742272 8.450816 39 H 9.256799 9.671622 9.915334 10.283067 10.164646 40 H 8.174914 8.321681 7.929713 7.993067 8.108835 41 H 5.811724 6.127340 5.868725 5.857119 5.794822 42 H 4.299107 5.240848 5.257877 4.248647 2.947455 43 H 4.684618 5.885926 6.293314 5.539448 4.213399 21 22 23 24 25 21 C 0.000000 22 C 1.476983 0.000000 23 C 3.888706 2.423343 0.000000 24 C 3.611487 2.217111 1.367246 0.000000 25 C 4.862024 3.587940 2.540563 1.475795 0.000000 26 C 6.092790 4.721770 3.032174 2.508946 1.400089 27 C 7.277209 5.973776 4.413379 3.780087 2.421870 28 C 7.448045 6.309125 5.212756 4.271656 2.796007 29 C 6.485944 5.518645 4.950553 3.764377 2.421367 30 C 5.126600 4.133715 3.767940 2.485195 1.399600 31 C 8.826240 7.727456 6.624567 5.707417 4.231782 32 H 6.316538 7.332928 9.051136 9.468660 10.898768 33 H 5.016181 6.466547 8.800056 8.614172 9.790360 34 H 2.971183 3.096255 4.332296 4.714342 6.047037 35 H 4.850235 5.234398 6.644963 6.195544 6.859569 36 H 1.085228 2.126369 4.476426 3.905035 4.939211 37 H 4.931805 3.482581 1.080048 2.210053 2.943484 38 H 6.288762 4.841607 2.741239 2.738012 2.161555 39 H 8.219781 6.866742 5.076392 4.654771 3.404993 40 H 6.946368 6.154425 5.889995 4.632264 3.404490 41 H 4.473564 3.736723 4.030972 2.675071 2.145745 42 H 2.759242 4.155380 6.491009 6.216851 7.364545 43 H 3.070979 4.103017 6.084244 6.130353 7.410647 26 27 28 29 30 26 C 0.000000 27 C 1.385514 0.000000 28 C 2.408457 1.399339 0.000000 29 C 2.786156 2.423451 1.398790 0.000000 30 C 2.411812 2.787113 2.409016 1.386075 0.000000 31 C 3.720954 2.454473 1.435775 2.455542 3.722441 32 H 11.925342 13.244636 13.626065 12.746340 11.371573 33 H 11.061061 12.185186 12.180786 11.044868 9.797099 34 H 7.017048 8.280693 8.689616 7.936809 6.608652 35 H 8.037009 8.857254 8.654104 7.580016 6.609036 36 H 6.244602 7.311519 7.309908 6.235662 4.948876 37 H 2.926254 4.256650 5.285988 5.303378 4.303297 38 H 1.084523 2.131926 3.385354 3.870515 3.400473 39 H 2.147733 1.084039 2.155557 3.404997 3.871131 40 H 3.870276 3.405049 2.154932 1.084130 2.148051 41 H 3.390554 3.870468 3.394159 2.146473 1.083405 42 H 8.609275 9.727283 9.768663 8.696009 7.430600 43 H 8.482056 9.703239 9.979188 9.091507 7.778666 31 32 33 34 35 31 C 0.000000 32 H 15.036593 0.000000 33 H 13.469689 4.163361 0.000000 34 H 10.078896 5.524376 6.068956 0.000000 35 H 9.760822 8.059946 7.050020 4.189854 0.000000 36 H 8.627341 6.889822 4.887972 3.980429 5.092227 37 H 6.626540 9.744037 9.778038 5.032186 7.444322 38 H 4.584405 11.783916 11.266461 6.952571 8.478447 39 H 2.673776 14.058708 13.157987 9.084607 9.810172 40 H 2.675439 13.216385 11.232091 8.521464 7.678024 41 H 4.599268 10.740881 8.923857 6.169765 5.858225 42 H 11.075462 5.193256 2.573547 4.776625 6.230629 43 H 11.340406 4.807864 3.535064 4.763006 7.301699 36 37 38 39 40 36 H 0.000000 37 H 5.549418 0.000000 38 H 6.585386 2.284063 0.000000 39 H 8.303081 4.712461 2.456388 0.000000 40 H 6.564959 6.321050 4.954602 4.299220 0.000000 41 H 4.165214 4.771926 4.293348 4.954491 2.479076 42 H 2.498111 7.499310 8.826097 10.684963 8.971448 43 H 3.209753 6.966401 8.491987 10.557797 9.544718 41 42 43 41 H 0.000000 42 H 6.631459 0.000000 43 H 7.174645 1.778611 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): 0.3241146 0.0641961 0.0618329 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 2862.2291499893 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 = 2862.1950572460 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000289 0.000229 -0.000154 Rot= 1.000000 -0.000005 0.000002 0.000012 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.77D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2148 377. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2124 390. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474569 A.U. after 6 cycles NFock= 6 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 0.000010690 0.000009989 0.000002066 2 9 0.000005881 0.000004268 0.000000935 3 9 0.000006481 0.000005295 -0.000006177 4 8 -0.000007010 0.000020051 0.000026985 5 1 0.000011398 -0.000004332 -0.000022384 6 7 0.000004093 -0.000012792 0.000028584 7 7 0.000013744 -0.000018261 -0.000001498 8 7 -0.000002770 0.000005593 0.000009711 9 7 0.000005916 -0.000004542 -0.000003428 10 7 0.000004649 -0.000002767 -0.000002277 11 6 -0.000015610 0.000018696 -0.000013965 12 6 0.000004205 0.000015488 -0.000019316 13 6 -0.000003150 0.000006246 -0.000000140 14 6 -0.000004686 -0.000027090 -0.000001361 15 6 0.000000924 0.000018612 -0.000009125 16 6 0.000007739 -0.000013730 0.000000605 17 6 -0.000010378 0.000004555 0.000003113 18 6 0.000001999 -0.000009861 -0.000003874 19 6 -0.000002524 0.000003388 0.000008068 20 6 -0.000013046 -0.000009308 0.000003056 21 6 -0.000000442 0.000003201 -0.000002669 22 6 -0.000001965 0.000001235 -0.000002739 23 6 -0.000010162 -0.000004996 0.000005021 24 6 0.000001502 -0.000001139 -0.000000010 25 6 0.000000359 -0.000009314 0.000000334 26 6 -0.000002867 0.000002513 0.000008652 27 6 0.000003885 -0.000009855 -0.000011954 28 6 0.000002177 0.000008601 0.000009962 29 6 0.000002013 -0.000009965 -0.000010023 30 6 -0.000001118 0.000013454 0.000003932 31 6 -0.000009470 -0.000001225 -0.000003106 32 1 0.000001005 -0.000000695 0.000001350 33 1 0.000001172 0.000001525 -0.000003256 34 1 -0.000000512 0.000000234 0.000001377 35 1 -0.000005127 -0.000000236 -0.000003427 36 1 -0.000001196 0.000000012 0.000002256 37 1 0.000000004 -0.000000321 0.000002382 38 1 0.000001603 -0.000002171 -0.000000865 39 1 0.000000140 -0.000001800 0.000001599 40 1 -0.000001042 0.000002235 0.000000624 41 1 -0.000000859 -0.000000680 0.000001218 42 1 0.000003095 -0.000000677 -0.000001242 43 1 -0.000000740 0.000000564 0.000001005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028584 RMS 0.000008297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024527 RMS 0.000004101 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= -2.04D-08 DEPred=-2.83D-08 R= 7.22D-01 Trust test= 7.22D-01 RLast= 1.58D-03 DXMaxT set to 2.06D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00143 0.00529 0.01039 0.01077 0.01122 Eigenvalues --- 0.01454 0.01467 0.01506 0.01691 0.01788 Eigenvalues --- 0.01834 0.01874 0.01947 0.02066 0.02098 Eigenvalues --- 0.02100 0.02151 0.02158 0.02186 0.02188 Eigenvalues --- 0.02212 0.02214 0.02217 0.02277 0.02378 Eigenvalues --- 0.02409 0.02440 0.02493 0.02519 0.02546 Eigenvalues --- 0.02559 0.02683 0.02911 0.03169 0.04447 Eigenvalues --- 0.04578 0.05176 0.05621 0.05999 0.06546 Eigenvalues --- 0.07929 0.08821 0.09195 0.11028 0.12073 Eigenvalues --- 0.13053 0.15715 0.15862 0.15963 0.15989 Eigenvalues --- 0.15999 0.16001 0.16006 0.16034 0.16110 Eigenvalues --- 0.16811 0.17513 0.17751 0.20324 0.20920 Eigenvalues --- 0.22021 0.22516 0.22853 0.22961 0.23354 Eigenvalues --- 0.23829 0.23948 0.24327 0.24616 0.24812 Eigenvalues --- 0.24983 0.25003 0.25324 0.25914 0.26201 Eigenvalues --- 0.27403 0.30006 0.30440 0.31118 0.32031 Eigenvalues --- 0.33283 0.33590 0.34151 0.34470 0.34968 Eigenvalues --- 0.34998 0.35057 0.35217 0.35287 0.35370 Eigenvalues --- 0.35398 0.35433 0.35504 0.35686 0.35747 Eigenvalues --- 0.35959 0.35973 0.36302 0.36854 0.40410 Eigenvalues --- 0.41946 0.42542 0.45795 0.46033 0.46502 Eigenvalues --- 0.46811 0.47319 0.47955 0.49367 0.49757 Eigenvalues --- 0.50188 0.51295 0.52165 0.53141 0.54249 Eigenvalues --- 0.55706 0.56585 0.57456 0.59975 0.60492 Eigenvalues --- 0.64315 0.65283 1.28360 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.20922187D-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. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.15089 -0.13124 -0.01694 -0.00271 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013513 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 3.29375 -0.00001 -0.00001 -0.00002 -0.00003 3.29373 R2 3.24113 0.00000 0.00000 0.00001 0.00001 3.24114 R3 2.53444 -0.00001 0.00001 0.00000 0.00001 2.53445 R4 2.55321 0.00001 -0.00001 0.00000 -0.00000 2.55321 R5 1.84773 0.00002 0.00000 0.00004 0.00004 1.84777 R6 2.60226 -0.00002 -0.00001 -0.00003 -0.00004 2.60222 R7 2.55894 -0.00001 -0.00000 -0.00002 -0.00002 2.55892 R8 2.49692 -0.00001 0.00001 -0.00001 -0.00001 2.49691 R9 2.56003 0.00001 -0.00000 0.00001 0.00000 2.56003 R10 2.49693 0.00000 0.00000 0.00001 0.00001 2.49694 R11 2.53523 0.00001 -0.00000 0.00001 0.00001 2.53524 R12 2.74498 -0.00000 0.00000 -0.00000 -0.00000 2.74498 R13 2.45874 -0.00000 0.00000 -0.00000 0.00000 2.45874 R14 2.60146 0.00001 -0.00000 -0.00000 -0.00001 2.60146 R15 2.19126 -0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 -0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86808 0.00000 -0.00001 0.00000 -0.00000 2.86808 R19 2.05362 -0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00001 0.00001 2.06609 R21 2.95658 0.00001 0.00003 0.00005 0.00008 2.95666 R22 2.78152 -0.00000 -0.00000 -0.00001 -0.00001 2.78151 R23 2.80239 0.00000 -0.00000 0.00000 0.00000 2.80239 R24 2.78322 -0.00000 0.00000 -0.00001 -0.00001 2.78322 R25 2.98853 0.00000 -0.00001 0.00001 0.00000 2.98853 R26 2.54338 0.00001 -0.00000 0.00001 0.00000 2.54339 R27 2.04471 -0.00000 0.00000 -0.00000 0.00000 2.04471 R28 2.74419 -0.00001 -0.00001 -0.00002 -0.00003 2.74417 R29 2.54468 -0.00000 0.00000 0.00000 0.00000 2.54468 R30 2.05628 0.00000 0.00000 0.00000 0.00001 2.05629 R31 2.51803 0.00000 0.00001 0.00001 0.00001 2.51804 R32 2.79109 -0.00000 0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 -0.00000 0.00000 0.00000 0.00001 2.05079 R34 2.58372 -0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 0.00000 0.00000 0.00000 0.00001 2.04100 R36 2.78885 -0.00000 0.00000 -0.00000 -0.00000 2.78885 R37 2.64578 0.00000 -0.00000 -0.00000 -0.00000 2.64578 R38 2.64486 0.00001 -0.00000 0.00000 -0.00000 2.64486 R39 2.61824 -0.00001 0.00000 -0.00001 -0.00001 2.61824 R40 2.04945 0.00000 0.00000 0.00001 0.00001 2.04946 R41 2.64437 0.00001 -0.00000 0.00001 0.00000 2.64437 R42 2.04854 0.00000 0.00000 0.00001 0.00001 2.04854 R43 2.64333 0.00000 -0.00000 -0.00000 -0.00000 2.64333 R44 2.71322 -0.00000 0.00000 -0.00000 0.00000 2.71323 R45 2.61930 -0.00001 0.00000 -0.00000 -0.00000 2.61930 R46 2.04871 0.00000 0.00000 0.00001 0.00001 2.04872 R47 2.04734 -0.00000 0.00000 0.00000 0.00000 2.04734 A1 1.55289 0.00001 -0.00000 0.00001 0.00001 1.55290 A2 1.86619 -0.00001 0.00001 -0.00002 -0.00001 1.86619 A3 1.79349 0.00002 -0.00000 0.00002 0.00002 1.79351 A4 1.79261 -0.00000 0.00000 -0.00001 -0.00001 1.79261 A5 1.90881 -0.00000 0.00000 0.00001 0.00001 1.90882 A6 2.09519 -0.00000 0.00000 -0.00001 -0.00000 2.09519 A7 2.27896 0.00000 -0.00001 -0.00000 -0.00001 2.27895 A8 1.95044 0.00000 -0.00000 0.00000 0.00000 1.95045 A9 2.00208 -0.00000 -0.00000 -0.00000 -0.00001 2.00207 A10 2.15751 0.00000 -0.00000 0.00001 0.00001 2.15752 A11 2.12359 0.00000 0.00000 -0.00000 -0.00000 2.12359 A12 1.92775 -0.00001 -0.00000 -0.00002 -0.00002 1.92773 A13 2.21127 0.00000 -0.00001 -0.00001 -0.00002 2.21125 A14 2.14416 0.00001 0.00001 0.00003 0.00004 2.14420 A15 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88720 -0.00000 -0.00000 -0.00001 -0.00001 1.88719 A17 1.90442 0.00000 -0.00000 -0.00001 -0.00001 1.90440 A18 1.95825 0.00000 -0.00000 0.00002 0.00002 1.95826 A19 1.87751 -0.00000 0.00001 -0.00000 0.00000 1.87752 A20 1.90841 -0.00000 0.00000 -0.00000 -0.00000 1.90841 A21 1.97397 0.00000 0.00001 0.00001 0.00002 1.97398 A22 2.01218 -0.00000 -0.00000 0.00000 -0.00000 2.01217 A23 2.00479 -0.00000 0.00000 -0.00001 -0.00000 2.00479 A24 2.11734 0.00000 0.00000 0.00001 0.00002 2.11736 A25 2.10782 -0.00000 -0.00000 -0.00003 -0.00003 2.10779 A26 2.03248 -0.00001 -0.00001 -0.00003 -0.00004 2.03244 A27 2.16526 0.00001 -0.00001 0.00005 0.00004 2.16530 A28 1.94474 0.00000 0.00000 0.00000 0.00001 1.94475 A29 2.07638 -0.00000 0.00001 -0.00002 -0.00001 2.07638 A30 2.09346 0.00000 0.00001 -0.00000 0.00000 2.09346 A31 2.10031 -0.00000 -0.00000 -0.00002 -0.00002 2.10029 A32 2.08068 0.00000 0.00000 0.00001 0.00002 2.08070 A33 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A34 2.11109 0.00000 -0.00001 0.00000 -0.00001 2.11108 A35 2.07645 -0.00001 -0.00000 -0.00002 -0.00002 2.07643 A36 2.07948 0.00000 0.00001 0.00002 0.00003 2.07951 A37 2.02337 0.00000 0.00000 0.00001 0.00002 2.02339 A38 2.06783 -0.00000 0.00000 -0.00001 -0.00000 2.06783 A39 2.17382 0.00000 -0.00001 -0.00000 -0.00001 2.17381 A40 2.14732 -0.00000 -0.00001 -0.00001 -0.00001 2.14730 A41 2.06576 0.00000 0.00000 0.00002 0.00002 2.06578 A42 2.12389 -0.00000 -0.00000 -0.00002 -0.00003 2.12386 A43 2.08619 0.00000 0.00000 0.00000 0.00001 2.08619 A44 2.19224 -0.00001 0.00000 -0.00002 -0.00001 2.19223 A45 2.03029 0.00001 -0.00000 0.00001 0.00000 2.03029 A46 2.13702 -0.00000 0.00000 0.00001 0.00002 2.13704 A47 1.93155 0.00000 -0.00001 0.00001 0.00000 1.93155 A48 1.94180 -0.00000 -0.00000 -0.00001 -0.00001 1.94179 A49 1.99251 -0.00000 0.00000 -0.00001 -0.00000 1.99251 A50 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 A51 2.09428 0.00001 -0.00000 0.00000 -0.00000 2.09428 A52 1.93267 -0.00001 0.00000 -0.00002 -0.00002 1.93266 A53 2.10339 0.00001 -0.00001 0.00001 0.00000 2.10340 A54 2.24706 0.00000 0.00000 0.00001 0.00001 2.24707 A55 1.99620 0.00000 -0.00000 0.00001 0.00000 1.99620 A56 2.07704 0.00000 -0.00000 0.00000 0.00000 2.07704 A57 2.20990 -0.00000 0.00000 -0.00001 -0.00001 2.20990 A58 2.11983 -0.00000 0.00000 -0.00000 -0.00000 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-3.12329 D19 0.01261 0.00000 0.00005 0.00013 0.00018 0.01279 D20 -0.84861 0.00000 -0.00002 0.00001 -0.00001 -0.84862 D21 -2.99736 -0.00000 -0.00002 -0.00001 -0.00003 -2.99738 D22 1.21170 -0.00000 -0.00001 0.00000 -0.00001 1.21169 D23 2.26759 0.00000 -0.00009 -0.00005 -0.00014 2.26745 D24 0.11884 -0.00000 -0.00009 -0.00007 -0.00016 0.11868 D25 -1.95529 -0.00000 -0.00009 -0.00006 -0.00014 -1.95543 D26 -0.00523 -0.00000 0.00001 -0.00009 -0.00007 -0.00530 D27 -3.13381 -0.00000 -0.00000 -0.00004 -0.00004 -3.13385 D28 -0.00256 -0.00000 0.00000 -0.00001 -0.00001 -0.00257 D29 -3.13413 -0.00000 -0.00000 0.00001 0.00001 -3.13412 D30 1.16510 0.00000 -0.00002 0.00002 -0.00000 1.16510 D31 -1.33817 0.00000 -0.00002 -0.00003 -0.00005 -1.33822 D32 -2.64298 -0.00000 -0.00001 -0.00001 -0.00002 -2.64301 D33 -3.01124 0.00000 -0.00002 0.00002 0.00000 -3.01124 D34 0.76867 0.00000 -0.00002 -0.00002 -0.00005 0.76862 D35 -0.53614 -0.00000 -0.00001 -0.00001 -0.00002 -0.53616 D36 -0.91163 0.00000 -0.00002 0.00003 0.00001 -0.91161 D37 2.86828 0.00000 -0.00002 -0.00002 -0.00004 2.86824 D38 1.56347 0.00000 -0.00001 -0.00000 -0.00001 1.56346 D39 -0.03817 0.00000 -0.00002 0.00000 -0.00002 -0.03819 D40 -2.58603 -0.00000 0.00001 -0.00004 -0.00003 -2.58607 D41 2.45219 0.00000 -0.00001 0.00005 0.00004 2.45223 D42 -0.09567 0.00000 0.00002 0.00001 0.00002 -0.09565 D43 0.07581 0.00000 0.00002 0.00003 0.00005 0.07586 D44 2.66615 -0.00000 0.00001 -0.00002 -0.00001 2.66614 D45 -2.38838 0.00000 0.00001 0.00006 0.00007 -2.38832 D46 0.20196 0.00000 -0.00000 0.00001 0.00001 0.20197 D47 -2.91362 -0.00000 0.00005 -0.00005 -0.00001 -2.91363 D48 0.24502 -0.00000 0.00004 -0.00004 -0.00000 0.24502 D49 -0.29319 0.00000 0.00002 0.00000 0.00002 -0.29317 D50 2.86545 0.00000 0.00001 0.00002 0.00003 2.86548 D51 2.25701 0.00000 0.00005 -0.00002 0.00003 2.25704 D52 -0.86754 0.00000 0.00004 -0.00001 0.00004 -0.86750 D53 0.09152 0.00000 -0.00006 0.00007 0.00001 0.09152 D54 3.10541 -0.00000 -0.00005 0.00006 0.00002 3.10542 D55 -2.48193 0.00000 -0.00003 0.00003 0.00000 -2.48192 D56 0.53196 0.00000 -0.00001 0.00003 0.00001 0.53197 D57 1.25758 0.00000 -0.00006 0.00006 0.00000 1.25758 D58 -2.01172 0.00000 -0.00005 0.00006 0.00001 -2.01171 D59 -0.21399 -0.00000 -0.00003 -0.00001 -0.00004 -0.21403 D60 -2.55874 -0.00000 -0.00002 -0.00002 -0.00005 -2.55878 D61 2.28541 -0.00000 0.00000 -0.00004 -0.00003 2.28537 D62 -0.05934 -0.00000 0.00001 -0.00005 -0.00004 -0.05938 D63 3.13517 -0.00000 -0.00000 -0.00001 -0.00001 3.13515 D64 -0.20063 -0.00000 -0.00001 0.00002 0.00002 -0.20061 D65 -0.02368 -0.00000 0.00001 -0.00003 -0.00002 -0.02370 D66 2.92370 -0.00000 0.00000 0.00001 0.00001 2.92371 D67 -2.82745 0.00000 -0.00002 -0.00004 -0.00006 -2.82751 D68 0.50841 -0.00000 -0.00002 -0.00007 -0.00009 0.50831 D69 0.50446 -0.00000 -0.00001 -0.00008 -0.00009 0.50437 D70 -2.44287 -0.00000 -0.00001 -0.00011 -0.00012 -2.44299 D71 -0.26974 0.00000 0.00002 0.00011 0.00013 -0.26961 D72 2.66435 0.00000 0.00002 0.00015 0.00017 2.66452 D73 2.75036 -0.00000 0.00001 -0.00009 -0.00008 2.75028 D74 -0.25914 -0.00000 -0.00000 -0.00009 -0.00009 -0.25923 D75 -0.08310 -0.00000 -0.00001 -0.00011 -0.00012 -0.08322 D76 3.04384 -0.00000 0.00000 -0.00016 -0.00016 3.04368 D77 1.24565 -0.00000 0.00001 -0.00008 -0.00007 1.24557 D78 -1.91059 -0.00000 0.00002 -0.00014 -0.00011 -1.91071 D79 -2.69682 0.00000 -0.00000 -0.00007 -0.00007 -2.69689 D80 0.43012 -0.00000 0.00001 -0.00012 -0.00011 0.43001 D81 0.00912 0.00000 -0.00001 0.00010 0.00009 0.00920 D82 3.13978 0.00000 -0.00001 0.00008 0.00006 3.13985 D83 -3.12010 0.00000 -0.00000 0.00001 0.00001 -3.12009 D84 0.01057 -0.00000 0.00000 -0.00001 -0.00001 0.01056 D85 -2.95287 0.00000 0.00003 0.00002 0.00005 -2.95282 D86 0.18943 0.00000 0.00003 0.00003 0.00006 0.18950 D87 0.20010 0.00000 0.00003 0.00004 0.00008 0.20017 D88 -2.94078 0.00000 0.00003 0.00006 0.00009 -2.94070 D89 -3.13183 0.00000 0.00000 0.00001 0.00001 -3.13182 D90 0.02281 0.00000 0.00000 0.00001 0.00002 0.02282 D91 0.00906 0.00000 0.00000 -0.00000 0.00000 0.00906 D92 -3.11949 0.00000 0.00000 0.00000 0.00001 -3.11949 D93 3.13374 -0.00000 -0.00000 -0.00001 -0.00001 3.13373 D94 -0.00707 -0.00000 -0.00000 -0.00002 -0.00002 -0.00709 D95 -0.00716 -0.00000 -0.00000 -0.00000 -0.00000 -0.00716 D96 3.13521 -0.00000 -0.00000 -0.00000 -0.00001 3.13521 D97 -0.00476 0.00000 -0.00000 0.00000 0.00000 -0.00476 D98 -3.13999 -0.00000 0.00000 -0.00000 0.00000 -3.13999 D99 3.12399 0.00000 -0.00000 0.00000 -0.00000 3.12399 D100 -0.01124 -0.00000 -0.00000 -0.00000 -0.00000 -0.01125 D101 -0.00154 -0.00000 0.00000 -0.00001 -0.00000 -0.00154 D102 -3.13954 -0.00000 0.00000 -0.00001 -0.00001 -3.13955 D103 3.13372 -0.00000 -0.00000 -0.00000 -0.00000 3.13372 D104 -0.00428 -0.00000 0.00000 -0.00001 -0.00000 -0.00429 D105 0.00341 0.00000 -0.00000 0.00000 0.00000 0.00341 D106 -3.13986 0.00000 -0.00000 -0.00000 -0.00000 -3.13986 D107 3.14141 0.00000 -0.00000 0.00001 0.00001 3.14141 D108 -0.00186 0.00000 -0.00000 0.00001 0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13891 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00190 0.00000 0.00000 0.00001 0.00001 0.00191 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000680 0.000006 NO RMS Displacement 0.000135 0.000004 NO Predicted change in Energy=-1.074617D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.676757 5.266464 7.282525 2 9 0 -1.112157 8.030620 3.892999 3 9 0 3.895935 9.709933 3.958800 4 8 0 3.114830 5.646107 4.846657 5 1 0 3.306273 5.419905 3.914847 6 7 0 5.274052 7.430964 0.934790 7 7 0 4.409933 6.014862 2.459061 8 7 0 4.980281 7.078985 3.073543 9 7 0 2.050691 7.512552 8.466833 10 7 0 -0.484939 9.387867 15.401385 11 6 0 4.609719 6.276643 1.179430 12 6 0 5.484162 7.909594 2.148308 13 6 0 4.949512 7.184996 4.521922 14 6 0 3.544807 6.939678 5.041632 15 6 0 2.434444 8.036615 4.933074 16 6 0 1.071845 7.565170 4.586329 17 6 0 0.122070 8.444055 4.216275 18 6 0 0.362526 9.864335 4.399926 19 6 0 1.650113 10.255129 4.348002 20 6 0 2.671631 9.404707 4.441904 21 6 0 3.085828 7.562356 6.293885 22 6 0 2.306713 6.890061 7.353354 23 6 0 1.027011 5.482920 8.854998 24 6 0 1.325158 6.728039 9.334737 25 6 0 0.937790 7.281936 10.646648 26 6 0 0.400253 6.469997 11.652657 27 6 0 0.030623 7.006842 12.875282 28 6 0 0.200737 8.375460 13.112135 29 6 0 0.743702 9.195538 12.117514 30 6 0 1.107996 8.648361 10.897232 31 6 0 -0.178495 8.935887 14.378453 32 1 0 4.263559 5.609875 0.403352 33 1 0 5.980688 8.834591 2.399911 34 1 0 0.846406 6.508809 4.649825 35 1 0 -0.458557 10.489138 4.745607 36 1 0 3.721131 8.339764 6.705895 37 1 0 0.460141 4.694307 9.327502 38 1 0 0.277443 5.404702 11.490594 39 1 0 -0.383523 6.371482 13.649845 40 1 0 0.876141 10.255329 12.303655 41 1 0 1.529415 9.276576 10.121655 42 1 0 5.323349 8.167608 4.797053 43 1 0 5.599002 6.417240 4.950967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.187242 0.000000 3 F 5.976312 5.282557 0.000000 4 O 2.854056 4.945987 4.232387 0.000000 5 H 3.744346 5.132137 4.330586 0.977797 0.000000 6 N 7.610475 7.063587 4.029584 4.811513 4.098445 7 N 5.594296 6.050862 4.020816 2.741147 1.921289 8 N 5.649250 6.220524 2.980164 2.945671 2.502527 9 N 2.566578 5.584976 5.343760 4.209714 5.164905 10 N 9.358140 11.605105 12.256775 11.762712 12.730223 11 C 6.846203 6.571130 4.474580 4.010090 3.148885 12 C 6.916838 6.824223 3.006920 4.244785 3.749988 13 C 4.691761 6.152597 2.793284 2.416545 2.486830 14 C 3.363161 4.919026 2.995017 1.377034 1.906897 15 C 3.710491 3.695967 2.425934 2.486951 2.940076 16 C 3.594362 2.338208 3.601289 2.815024 3.169498 17 C 4.681455 1.341175 3.988834 4.145179 4.401760 18 C 5.583636 2.407109 3.564184 5.056500 5.352934 19 C 5.787824 3.575697 2.343594 4.861804 5.129316 20 C 5.117026 4.062815 1.351100 3.806223 4.069301 21 C 2.869496 4.858662 3.274291 2.401525 3.209130 22 C 1.742965 4.996358 4.690448 2.912732 3.870893 23 C 1.715137 5.973964 7.076095 4.522435 5.440965 24 C 2.543894 6.103256 6.663429 4.951400 5.917030 25 C 3.990679 7.097505 7.705394 6.407444 7.375230 26 C 4.709141 8.058239 9.050548 7.373559 8.331948 27 C 6.084209 9.112379 10.087169 8.707626 9.671486 28 C 6.769700 9.318533 9.960865 9.179294 10.147402 29 C 6.299629 8.511398 8.761609 8.431256 9.386476 30 C 4.982651 7.373598 7.552574 7.046302 8.000566 31 C 8.201147 10.565792 11.214691 10.607722 11.575525 32 H 7.357479 6.850983 5.439378 4.589537 3.644596 33 H 7.422619 7.292745 2.746371 4.936207 4.594302 34 H 3.027212 2.593195 4.474856 2.434902 2.788701 35 H 6.186424 2.682992 4.493086 6.019490 6.368770 36 H 3.735925 5.600770 3.074810 3.328687 4.060497 37 H 2.447335 6.567870 8.110743 5.294456 6.158230 38 H 4.436782 8.157811 9.399809 7.228482 8.158799 39 H 6.782963 9.923693 11.107447 9.500567 10.454200 40 H 7.123307 8.924225 8.891188 9.047844 9.982934 41 H 4.915625 6.879423 6.615814 6.596928 7.520346 42 H 5.281272 6.500139 2.262509 3.352311 3.520903 43 H 4.705789 6.982976 3.837533 2.603198 2.706443 6 7 8 9 10 6 N 0.000000 7 N 2.252876 0.000000 8 N 2.187340 1.354711 0.000000 9 N 8.193192 6.625891 6.152890 0.000000 10 N 15.693242 14.242215 13.681201 7.618020 0.000000 11 C 1.354121 1.321325 2.090151 7.821914 15.423983 12 C 1.321310 2.200124 1.341592 7.202092 14.610254 13 C 3.610172 2.432232 1.452579 4.906402 12.359152 14 C 4.483058 2.876352 2.439953 3.780551 11.382309 15 C 4.941302 3.756432 3.294875 3.592960 10.951448 16 C 5.568689 4.251065 4.219096 4.002402 11.077510 17 C 6.191722 5.232070 5.174116 4.759677 11.241260 18 C 6.484717 5.913282 5.553479 4.992045 11.044335 19 C 5.723536 5.400423 4.775161 4.964571 11.291053 20 C 4.792505 4.294696 3.551234 4.490643 11.405019 21 C 5.790120 4.342104 3.767387 2.407425 9.951353 22 C 7.091942 5.398482 5.049796 1.301107 8.877115 23 C 9.195756 7.255007 7.183383 2.306079 7.771087 24 C 9.308436 7.569635 7.258487 1.376632 6.866976 25 C 10.636991 8.983197 8.586900 2.458318 5.391347 26 C 11.813131 10.040263 9.744164 3.736354 4.832235 27 C 13.047942 11.342841 10.980820 4.875534 3.509456 28 C 13.225669 11.695201 11.193668 5.074028 2.595340 29 C 12.193897 10.809425 10.208909 4.227071 3.511461 30 C 10.866846 9.436145 8.869478 2.843514 4.834430 31 C 14.585168 13.101830 12.564316 6.476295 1.159563 32 H 2.149393 2.100328 3.130798 8.575354 16.179075 33 H 2.148508 3.228257 2.129964 7.348483 14.530959 34 H 5.852855 4.212144 4.460795 4.126422 11.209706 35 H 7.532434 6.996401 6.633694 5.385528 10.712567 36 H 6.045092 4.890319 4.045863 2.564284 9.716022 37 H 10.054882 8.032447 8.076531 3.348598 7.733999 38 H 11.853136 9.950797 9.786044 4.090302 5.633925 39 H 13.957195 12.179411 11.879778 5.838754 3.489521 40 H 12.512784 11.286509 10.589056 4.860411 3.492987 41 H 10.090941 8.812009 8.149464 2.474256 5.652040 42 H 3.932194 3.306789 2.067192 4.960512 12.152247 43 H 4.154866 2.790231 2.084573 5.113857 12.451916 11 12 13 14 15 11 C 0.000000 12 C 2.090432 0.000000 13 C 3.480347 2.538688 0.000000 14 C 4.060820 3.615683 1.517721 0.000000 15 C 4.681791 4.131808 2.686981 1.564596 0.000000 16 C 5.077776 5.052833 3.896791 2.591154 1.482960 17 C 5.836017 5.771843 4.998285 3.828772 2.454971 18 C 6.425089 5.926378 5.313584 4.369475 2.813832 19 C 5.884511 5.004011 4.510210 3.881134 2.424724 20 C 4.917795 3.925083 3.181550 2.682998 1.472814 21 C 5.489349 4.801915 2.599148 1.471912 1.581464 22 C 6.617964 6.182891 3.884377 2.622860 2.681167 23 C 8.507651 8.410389 6.087580 4.796165 4.887097 24 C 8.803472 8.386784 6.042180 4.837600 4.724142 25 C 10.204014 9.658429 7.322267 6.191113 5.954363 26 C 11.289175 10.874338 8.488485 7.335834 7.193401 27 C 12.581504 12.067478 9.695661 8.586039 8.361666 28 C 12.893161 12.179372 9.887357 8.853094 8.485358 29 C 11.962764 11.113537 8.912022 7.937455 7.471137 30 C 10.598244 9.810213 7.585728 6.568538 6.140429 31 C 14.290303 13.516486 11.247812 10.248124 9.841306 32 H 1.080141 3.134239 4.462528 4.878383 5.454641 33 H 3.148369 1.079566 2.878787 4.062377 4.430522 34 H 5.124458 5.452392 4.160417 2.760530 2.221776 35 H 7.493340 6.979679 6.341498 5.358471 3.797297 36 H 5.965557 4.905602 2.759012 2.181995 2.211415 37 H 9.279755 9.333793 7.032182 5.738077 5.863437 38 H 11.218244 10.984658 8.576717 7.390597 7.387875 39 H 13.433269 13.003111 10.602927 9.479238 9.311053 40 H 12.390235 11.395939 9.304551 8.417380 7.853436 41 H 9.922261 9.004606 6.886856 5.943865 5.410910 42 H 4.143937 2.666137 1.086728 2.175051 2.895070 43 H 3.901659 3.177296 1.093329 2.121528 3.554873 16 17 18 19 20 16 C 0.000000 17 C 1.345902 0.000000 18 C 2.413305 1.452151 0.000000 19 C 2.761716 2.373239 1.346588 0.000000 20 C 2.442145 2.733867 2.354779 1.332491 0.000000 21 C 2.640432 3.725281 4.037643 3.619221 2.644929 22 C 3.104367 4.126600 4.620487 4.559270 3.864344 23 C 4.749664 5.577184 6.283789 6.593576 6.128670 24 C 4.828284 5.530893 5.925822 6.116656 5.737365 25 C 6.068415 6.585258 6.783897 7.001445 6.783157 26 C 7.182161 7.698966 8.007813 8.321500 8.109664 27 C 8.372730 8.777946 8.950256 9.267611 9.156776 28 C 8.608412 8.896472 8.839995 9.079861 9.074005 29 C 7.712621 7.961202 7.755885 7.893645 7.916796 30 C 6.403288 6.756402 6.652015 6.765206 6.684929 31 C 9.966338 10.178511 10.036220 10.280766 10.347851 32 H 5.613155 6.302610 7.020761 6.630894 5.765838 33 H 5.521648 6.146146 6.051791 4.956497 3.929965 34 H 1.082013 2.111351 3.399433 3.843431 3.429418 35 H 3.304102 2.190818 1.088141 2.158550 3.326605 36 H 3.480125 4.377480 4.349947 3.676602 2.713156 37 H 5.576267 6.348192 7.142809 7.558717 7.137761 38 H 7.277882 7.885273 8.376941 8.742282 8.450812 39 H 9.256906 9.671785 9.915524 10.283126 10.164675 40 H 8.175107 8.321962 7.930045 7.993213 8.108914 41 H 5.811894 6.127579 5.869010 5.857235 5.794881 42 H 4.299142 5.240900 5.257980 4.248770 2.947567 43 H 4.684640 5.885961 6.293393 5.539556 4.213503 21 22 23 24 25 21 C 0.000000 22 C 1.476982 0.000000 23 C 3.888712 2.423348 0.000000 24 C 3.611485 2.217110 1.367247 0.000000 25 C 4.862021 3.587939 2.540557 1.475794 0.000000 26 C 6.092783 4.721764 3.032169 2.508942 1.400087 27 C 7.277201 5.973769 4.413367 3.780081 2.421866 28 C 7.448048 6.309129 5.212747 4.271657 2.796009 29 C 6.485946 5.518646 4.950537 3.764371 2.421361 30 C 5.126600 4.133717 3.767930 2.485193 1.399599 31 C 8.826247 7.727462 6.624559 5.707419 4.231785 32 H 6.316455 7.332847 9.051059 9.468586 10.898699 33 H 5.016157 6.466520 8.800043 8.614135 9.790313 34 H 2.971179 3.096275 4.332268 4.714410 6.047145 35 H 4.850348 5.234540 6.645015 6.195774 6.859899 36 H 1.085231 2.126363 4.476436 3.905016 4.939182 37 H 4.931812 3.482589 1.080052 2.210062 2.943488 38 H 6.288743 4.841589 2.741229 2.738001 2.161552 39 H 8.219777 6.866739 5.076388 4.654770 3.404994 40 H 6.946378 6.154433 5.889982 4.632264 3.404488 41 H 4.473566 3.736728 4.030963 2.675071 2.145747 42 H 2.759227 4.155345 6.490993 6.216789 7.364462 43 H 3.070955 4.102949 6.084202 6.130234 7.410491 26 27 28 29 30 26 C 0.000000 27 C 1.385511 0.000000 28 C 2.408458 1.399340 0.000000 29 C 2.786148 2.423444 1.398788 0.000000 30 C 2.411812 2.787113 2.409022 1.386074 0.000000 31 C 3.720957 2.454479 1.435777 2.455546 3.722449 32 H 11.925259 13.244557 13.626010 12.746292 11.371521 33 H 11.061007 12.185127 12.180738 11.044823 9.797054 34 H 7.017137 8.280802 8.689762 7.936967 6.608797 35 H 8.037312 8.857612 8.654542 7.580491 6.609465 36 H 6.244574 7.311488 7.309880 6.235628 4.948839 37 H 2.926263 4.256648 5.285984 5.303363 4.303291 38 H 1.084527 2.131931 3.385362 3.870511 3.400473 39 H 2.147736 1.084042 2.155556 3.404991 3.871135 40 H 3.870272 3.405044 2.154928 1.084134 2.148053 41 H 3.390555 3.870469 3.394166 2.146478 1.083406 42 H 8.609185 9.727184 9.768569 8.695916 7.430512 43 H 8.481888 9.703053 9.979005 9.091330 7.778502 31 32 33 34 35 31 C 0.000000 32 H 15.036543 0.000000 33 H 13.469642 4.163361 0.000000 34 H 10.079054 5.524269 6.068957 0.000000 35 H 9.761288 8.059824 7.050085 4.189883 0.000000 36 H 8.627316 6.889744 4.887939 3.980436 5.092380 37 H 6.626535 9.743957 9.778032 5.032124 7.444316 38 H 4.584415 11.783809 11.266395 6.952618 8.478681 39 H 2.673775 14.058627 13.157929 9.084710 9.810514 40 H 2.675438 13.216356 11.232054 8.521644 7.678553 41 H 4.599277 10.740840 8.923817 6.169924 5.858688 42 H 11.075367 5.193242 2.573568 4.776642 6.230777 43 H 11.340218 4.807916 3.535132 4.763008 7.301818 36 37 38 39 40 36 H 0.000000 37 H 5.549435 0.000000 38 H 6.585356 2.284078 0.000000 39 H 8.303057 4.712467 2.456401 0.000000 40 H 6.564928 6.321038 4.954602 4.299215 0.000000 41 H 4.165171 4.771920 4.293348 4.954496 2.479082 42 H 2.498083 7.499305 8.826002 10.684867 8.971361 43 H 3.209715 6.966380 8.491816 10.557613 9.544546 41 42 43 41 H 0.000000 42 H 6.631374 0.000000 43 H 7.174493 1.778613 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): 0.3241030 0.0641959 0.0618331 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 2862.2242357785 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 = 2862.1901432124 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000076 0.000037 -0.000021 Rot= 1.000000 -0.000001 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2677. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1867 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2677. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2518 1394. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474570 A.U. after 5 cycles NFock= 5 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 -0.000000742 0.000006011 -0.000000446 2 9 0.000008644 0.000003997 0.000001945 3 9 0.000010366 -0.000001442 -0.000004287 4 8 -0.000002914 0.000005926 0.000004143 5 1 0.000004041 -0.000000088 -0.000006955 6 7 -0.000013259 0.000005301 0.000016038 7 7 -0.000005396 -0.000002681 -0.000003475 8 7 0.000003185 0.000009926 0.000010891 9 7 0.000002490 0.000000349 -0.000004067 10 7 0.000000402 -0.000002612 0.000001598 11 6 0.000011076 -0.000005466 -0.000008576 12 6 0.000008658 0.000003903 -0.000016202 13 6 -0.000000350 0.000003489 -0.000005108 14 6 -0.000004826 -0.000007750 0.000007930 15 6 0.000005740 0.000007891 -0.000009108 16 6 0.000007338 -0.000007530 0.000001130 17 6 -0.000014842 -0.000003661 -0.000001770 18 6 0.000000868 -0.000001814 0.000000500 19 6 0.000000467 0.000001287 0.000003114 20 6 -0.000015046 -0.000007858 0.000004197 21 6 0.000001340 0.000003231 0.000000420 22 6 0.000004355 0.000002342 0.000000677 23 6 -0.000001662 -0.000008546 0.000004986 24 6 -0.000002083 -0.000001670 0.000000301 25 6 -0.000000633 -0.000007615 -0.000001284 26 6 -0.000002355 -0.000002084 0.000006698 27 6 0.000001301 -0.000009439 -0.000006162 28 6 -0.000000772 0.000003995 0.000008782 29 6 0.000002566 -0.000002765 -0.000008360 30 6 -0.000000547 0.000012706 0.000004692 31 6 -0.000001591 -0.000000163 -0.000008727 32 1 0.000000218 0.000001048 0.000002349 33 1 -0.000000725 -0.000000055 -0.000000043 34 1 0.000000415 0.000000807 0.000000909 35 1 -0.000003737 -0.000002566 -0.000001959 36 1 -0.000002371 -0.000000958 0.000000890 37 1 0.000002125 0.000001477 0.000001623 38 1 0.000001686 0.000000640 0.000000278 39 1 0.000001071 -0.000001165 -0.000000643 40 1 -0.000001155 -0.000000062 -0.000000257 41 1 -0.000001698 -0.000001053 0.000002202 42 1 0.000001546 0.000001413 -0.000000397 43 1 -0.000003192 0.000003306 0.000001535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016202 RMS 0.000005348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011409 RMS 0.000002877 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= -9.89D-09 DEPred=-1.07D-08 R= 9.20D-01 Trust test= 9.20D-01 RLast= 8.24D-04 DXMaxT set to 2.06D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00175 0.00419 0.01012 0.01068 0.01123 Eigenvalues --- 0.01376 0.01464 0.01525 0.01692 0.01787 Eigenvalues --- 0.01838 0.01877 0.01930 0.02065 0.02096 Eigenvalues --- 0.02099 0.02151 0.02158 0.02186 0.02188 Eigenvalues --- 0.02212 0.02214 0.02217 0.02271 0.02340 Eigenvalues --- 0.02384 0.02428 0.02498 0.02520 0.02563 Eigenvalues --- 0.02576 0.02704 0.02889 0.04158 0.04566 Eigenvalues --- 0.05012 0.05281 0.05660 0.06278 0.06716 Eigenvalues --- 0.08042 0.08840 0.09233 0.10812 0.12024 Eigenvalues --- 0.12976 0.15731 0.15864 0.15946 0.15990 Eigenvalues --- 0.15999 0.16002 0.16007 0.16067 0.16184 Eigenvalues --- 0.16744 0.17421 0.17739 0.20249 0.20939 Eigenvalues --- 0.21998 0.22484 0.22882 0.23074 0.23527 Eigenvalues --- 0.23845 0.24058 0.24333 0.24607 0.24815 Eigenvalues --- 0.24982 0.25002 0.25365 0.25935 0.27301 Eigenvalues --- 0.28309 0.30113 0.30409 0.31027 0.32540 Eigenvalues --- 0.32997 0.33341 0.34109 0.34651 0.34931 Eigenvalues --- 0.35015 0.35120 0.35225 0.35315 0.35364 Eigenvalues --- 0.35399 0.35427 0.35514 0.35664 0.35761 Eigenvalues --- 0.35959 0.36011 0.36483 0.37722 0.40738 Eigenvalues --- 0.41959 0.42535 0.44584 0.45799 0.46393 Eigenvalues --- 0.46805 0.47566 0.47977 0.49299 0.49615 Eigenvalues --- 0.50370 0.51313 0.52225 0.53081 0.54296 Eigenvalues --- 0.55722 0.56088 0.57046 0.58499 0.60200 Eigenvalues --- 0.64184 0.65326 1.28436 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-5.66152156D-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: 1.57245 -0.57245 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017850 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 -0.00000 -0.00002 -0.00000 -0.00002 3.29371 R2 3.24114 0.00000 0.00001 0.00000 0.00001 3.24115 R3 2.53445 -0.00001 0.00001 -0.00001 -0.00000 2.53445 R4 2.55321 0.00001 -0.00000 0.00001 0.00001 2.55322 R5 1.84777 0.00001 0.00002 0.00001 0.00003 1.84780 R6 2.60222 -0.00000 -0.00002 -0.00000 -0.00003 2.60219 R7 2.55892 -0.00000 -0.00001 -0.00000 -0.00002 2.55890 R8 2.49691 -0.00001 -0.00001 -0.00001 -0.00001 2.49690 R9 2.56003 0.00001 0.00000 0.00001 0.00001 2.56004 R10 2.49694 -0.00000 0.00001 0.00000 0.00001 2.49695 R11 2.53524 0.00001 0.00001 0.00001 0.00001 2.53525 R12 2.74498 -0.00000 -0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45873 R14 2.60146 0.00001 -0.00000 0.00001 0.00000 2.60146 R15 2.19126 0.00000 -0.00000 0.00000 -0.00000 2.19125 R16 2.04117 -0.00000 0.00000 -0.00000 0.00000 2.04117 R17 2.04008 -0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86808 0.00000 -0.00000 0.00000 -0.00000 2.86808 R19 2.05362 0.00000 -0.00000 0.00000 0.00000 2.05362 R20 2.06609 -0.00000 0.00001 -0.00000 0.00000 2.06609 R21 2.95666 -0.00001 0.00005 -0.00002 0.00003 2.95669 R22 2.78151 0.00000 -0.00000 0.00000 -0.00000 2.78151 R23 2.80239 -0.00000 0.00000 -0.00000 -0.00000 2.80239 R24 2.78322 -0.00001 -0.00000 -0.00002 -0.00002 2.78319 R25 2.98853 0.00000 0.00000 0.00000 0.00000 2.98854 R26 2.54339 0.00000 0.00000 0.00001 0.00001 2.54339 R27 2.04471 -0.00000 0.00000 -0.00000 -0.00000 2.04471 R28 2.74417 -0.00000 -0.00001 0.00000 -0.00001 2.74415 R29 2.54468 0.00000 0.00000 0.00000 0.00000 2.54468 R30 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51804 -0.00000 0.00001 -0.00000 0.00000 2.51805 R32 2.79109 0.00000 -0.00000 0.00000 0.00000 2.79109 R33 2.05079 -0.00000 0.00000 -0.00000 0.00000 2.05079 R34 2.58372 -0.00000 0.00000 -0.00000 0.00000 2.58372 R35 2.04100 -0.00000 0.00000 -0.00000 0.00000 2.04100 R36 2.78885 -0.00000 -0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 0.00000 -0.00000 0.00000 -0.00000 2.64578 R38 2.64486 0.00001 -0.00000 0.00001 0.00001 2.64487 R39 2.61824 -0.00001 -0.00000 -0.00001 -0.00001 2.61822 R40 2.04946 -0.00000 0.00000 -0.00000 0.00000 2.04946 R41 2.64437 0.00001 0.00000 0.00001 0.00001 2.64438 R42 2.04854 -0.00000 0.00000 -0.00000 0.00000 2.04855 R43 2.64333 0.00000 -0.00000 0.00000 0.00000 2.64333 R44 2.71323 -0.00001 0.00000 -0.00001 -0.00001 2.71322 R45 2.61930 -0.00001 -0.00000 -0.00001 -0.00001 2.61929 R46 2.04872 0.00000 0.00000 0.00000 0.00001 2.04872 R47 2.04734 -0.00000 0.00000 -0.00000 -0.00000 2.04734 A1 1.55290 0.00001 0.00001 0.00001 0.00001 1.55291 A2 1.86619 -0.00000 -0.00000 -0.00000 -0.00000 1.86618 A3 1.79351 0.00001 0.00001 0.00001 0.00003 1.79354 A4 1.79261 0.00000 -0.00000 0.00000 0.00000 1.79261 A5 1.90882 -0.00000 0.00001 -0.00000 0.00000 1.90882 A6 2.09519 -0.00001 -0.00000 -0.00002 -0.00002 2.09517 A7 2.27895 0.00001 -0.00000 0.00002 0.00002 2.27896 A8 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00207 -0.00000 -0.00000 -0.00001 -0.00001 2.00206 A10 2.15752 0.00000 0.00000 0.00001 0.00001 2.15753 A11 2.12359 0.00000 -0.00000 -0.00000 -0.00000 2.12359 A12 1.92773 -0.00000 -0.00001 -0.00000 -0.00002 1.92771 A13 2.21125 0.00000 -0.00001 0.00000 -0.00001 2.21124 A14 2.14420 0.00000 0.00002 0.00000 0.00002 2.14422 A15 1.92756 -0.00000 -0.00000 -0.00001 -0.00001 1.92756 A16 1.88719 0.00000 -0.00000 0.00000 -0.00000 1.88719 A17 1.90440 0.00000 -0.00001 0.00001 0.00000 1.90441 A18 1.95826 0.00000 0.00001 0.00000 0.00001 1.95827 A19 1.87752 -0.00000 0.00000 -0.00001 -0.00000 1.87751 A20 1.90841 -0.00000 -0.00000 -0.00000 -0.00000 1.90841 A21 1.97398 0.00000 0.00001 0.00001 0.00002 1.97400 A22 2.01217 0.00000 -0.00000 -0.00001 -0.00001 2.01216 A23 2.00479 0.00000 -0.00000 0.00003 0.00003 2.00481 A24 2.11736 -0.00001 0.00001 -0.00004 -0.00003 2.11733 A25 2.10779 -0.00000 -0.00002 0.00001 -0.00001 2.10778 A26 2.03244 -0.00000 -0.00002 0.00000 -0.00002 2.03242 A27 2.16530 -0.00000 0.00002 -0.00003 -0.00001 2.16529 A28 1.94475 0.00000 0.00000 0.00001 0.00001 1.94476 A29 2.07638 -0.00000 -0.00000 -0.00000 -0.00001 2.07637 A30 2.09346 -0.00000 0.00000 0.00002 0.00002 2.09348 A31 2.10029 -0.00000 -0.00001 -0.00001 -0.00002 2.10027 A32 2.08070 0.00000 0.00001 0.00001 0.00001 2.08071 A33 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A34 2.11108 0.00000 -0.00000 0.00001 0.00001 2.11109 A35 2.07643 -0.00000 -0.00001 -0.00000 -0.00002 2.07642 A36 2.07951 -0.00000 0.00002 -0.00000 0.00002 2.07952 A37 2.02339 0.00000 0.00001 0.00000 0.00001 2.02340 A38 2.06783 -0.00000 -0.00000 -0.00001 -0.00001 2.06782 A39 2.17381 0.00000 -0.00001 0.00001 0.00000 2.17381 A40 2.14730 -0.00000 -0.00001 -0.00001 -0.00001 2.14729 A41 2.06578 -0.00001 0.00001 -0.00002 -0.00001 2.06577 A42 2.12386 0.00000 -0.00002 0.00002 0.00000 2.12387 A43 2.08619 0.00000 0.00000 -0.00000 0.00000 2.08620 A44 2.19223 0.00000 -0.00001 0.00000 -0.00001 2.19222 A45 2.03029 -0.00000 0.00000 0.00000 0.00000 2.03029 A46 2.13704 0.00000 0.00001 0.00001 0.00002 2.13706 A47 1.93155 -0.00000 0.00000 0.00001 0.00001 1.93156 A48 1.94179 -0.00000 -0.00001 -0.00001 -0.00001 1.94178 A49 1.99251 -0.00000 -0.00000 -0.00001 -0.00001 1.99250 A50 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19631 A51 2.09428 0.00000 -0.00000 0.00000 0.00000 2.09429 A52 1.93266 -0.00001 -0.00001 -0.00001 -0.00002 1.93264 A53 2.10340 0.00001 0.00000 0.00001 0.00002 2.10341 A54 2.24707 0.00000 0.00001 -0.00000 0.00000 2.24707 A55 1.99620 0.00000 0.00000 0.00001 0.00001 1.99621 A56 2.07704 0.00000 0.00000 0.00000 0.00000 2.07704 A57 2.20990 -0.00000 -0.00000 -0.00001 -0.00001 2.20989 A58 2.11983 -0.00000 -0.00000 -0.00000 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3.10541 D55 -2.48192 0.00000 0.00000 0.00005 0.00005 -2.48187 D56 0.53197 0.00000 0.00001 0.00002 0.00003 0.53200 D57 1.25758 0.00000 0.00000 0.00001 0.00001 1.25760 D58 -2.01171 0.00000 0.00001 -0.00001 -0.00001 -2.01171 D59 -0.21403 0.00000 -0.00003 0.00001 -0.00001 -0.21404 D60 -2.55878 -0.00000 -0.00003 0.00001 -0.00002 -2.55880 D61 2.28537 0.00000 -0.00002 0.00005 0.00003 2.28541 D62 -0.05938 0.00000 -0.00002 0.00005 0.00003 -0.05935 D63 3.13515 -0.00000 -0.00001 0.00000 -0.00000 3.13515 D64 -0.20061 0.00000 0.00001 0.00001 0.00002 -0.20059 D65 -0.02370 -0.00000 -0.00001 -0.00001 -0.00002 -0.02372 D66 2.92371 0.00000 0.00001 -0.00000 0.00000 2.92372 D67 -2.82751 0.00000 -0.00003 0.00001 -0.00002 -2.82753 D68 0.50831 -0.00000 -0.00005 -0.00002 -0.00007 0.50824 D69 0.50437 -0.00000 -0.00005 -0.00000 -0.00005 0.50432 D70 -2.44299 -0.00000 -0.00007 -0.00003 -0.00010 -2.44309 D71 -0.26961 0.00000 0.00008 -0.00000 0.00007 -0.26953 D72 2.66452 0.00000 0.00010 0.00003 0.00012 2.66464 D73 2.75028 -0.00000 -0.00005 -0.00004 -0.00009 2.75019 D74 -0.25923 -0.00000 -0.00005 -0.00001 -0.00006 -0.25930 D75 -0.08322 -0.00000 -0.00007 -0.00010 -0.00017 -0.08339 D76 3.04368 -0.00000 -0.00009 -0.00006 -0.00016 3.04353 D77 1.24557 -0.00000 -0.00004 -0.00010 -0.00015 1.24543 D78 -1.91071 -0.00000 -0.00006 -0.00007 -0.00013 -1.91084 D79 -2.69689 -0.00000 -0.00004 -0.00009 -0.00013 -2.69702 D80 0.43001 -0.00000 -0.00006 -0.00006 -0.00012 0.42990 D81 0.00920 -0.00000 0.00005 -0.00009 -0.00004 0.00917 D82 3.13985 -0.00000 0.00004 -0.00005 -0.00001 3.13984 D83 -3.12009 -0.00000 0.00001 -0.00002 -0.00001 -3.12010 D84 0.01056 0.00000 -0.00001 0.00002 0.00002 0.01057 D85 -2.95282 0.00000 0.00003 0.00006 0.00009 -2.95273 D86 0.18950 0.00000 0.00004 0.00006 0.00009 0.18959 D87 0.20017 0.00000 0.00004 0.00002 0.00006 0.20023 D88 -2.94070 0.00000 0.00005 0.00002 0.00007 -2.94063 D89 -3.13182 0.00000 0.00001 0.00000 0.00001 -3.13181 D90 0.02282 0.00000 0.00001 0.00001 0.00002 0.02284 D91 0.00906 0.00000 0.00000 0.00000 0.00000 0.00906 D92 -3.11949 0.00000 0.00000 0.00001 0.00001 -3.11948 D93 3.13373 -0.00000 -0.00001 -0.00000 -0.00001 3.13372 D94 -0.00709 -0.00000 -0.00001 -0.00000 -0.00001 -0.00710 D95 -0.00716 -0.00000 -0.00000 -0.00000 -0.00000 -0.00716 D96 3.13521 -0.00000 -0.00000 -0.00000 -0.00001 3.13520 D97 -0.00476 0.00000 0.00000 -0.00000 -0.00000 -0.00476 D98 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D99 3.12399 -0.00000 -0.00000 -0.00000 -0.00001 3.12398 D100 -0.01125 -0.00000 -0.00000 -0.00000 -0.00001 -0.01126 D101 -0.00154 -0.00000 -0.00000 -0.00000 -0.00001 -0.00155 D102 -3.13955 -0.00000 -0.00000 -0.00000 -0.00001 -3.13956 D103 3.13372 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D104 -0.00429 -0.00000 -0.00000 -0.00001 -0.00001 -0.00430 D105 0.00341 0.00000 0.00000 0.00000 0.00001 0.00342 D106 -3.13986 0.00000 -0.00000 0.00000 0.00000 -3.13986 D107 3.14141 0.00000 0.00000 0.00001 0.00001 3.14142 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 -0.00000 0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 0.00000 0.00000 0.00000 0.00001 0.00191 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000948 0.000006 NO RMS Displacement 0.000178 0.000004 NO Predicted change in Energy=-5.168138D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.676449 5.266621 7.282422 2 9 0 -1.112109 8.030646 3.892673 3 9 0 3.895971 9.709887 3.958712 4 8 0 3.114797 5.646163 4.846654 5 1 0 3.306437 5.419915 3.914877 6 7 0 5.273907 7.430932 0.934889 7 7 0 4.410179 6.014697 2.459239 8 7 0 4.980353 7.078955 3.073660 9 7 0 2.050606 7.512600 8.466837 10 7 0 -0.484629 9.387668 15.401602 11 6 0 4.609870 6.276463 1.179587 12 6 0 5.484053 7.909623 2.148369 13 6 0 4.949497 7.185058 4.522028 14 6 0 3.544769 6.939714 5.041665 15 6 0 2.434408 8.036664 4.933010 16 6 0 1.071838 7.565192 4.586191 17 6 0 0.122097 8.444074 4.216028 18 6 0 0.362544 9.864359 4.399602 19 6 0 1.650137 10.255155 4.347794 20 6 0 2.671637 9.404718 4.441791 21 6 0 3.085711 7.562429 6.293870 22 6 0 2.306558 6.890146 7.353321 23 6 0 1.026800 5.483013 8.854949 24 6 0 1.325046 6.728094 9.334726 25 6 0 0.937772 7.281942 10.646683 26 6 0 0.400306 6.469961 11.652696 27 6 0 0.030751 7.006756 12.875359 28 6 0 0.200870 8.375370 13.112255 29 6 0 0.743771 9.195484 12.117629 30 6 0 1.107990 8.648363 10.897304 31 6 0 -0.178295 8.935747 14.378611 32 1 0 4.263786 5.609607 0.403550 33 1 0 5.980424 8.834725 2.399894 34 1 0 0.846383 6.508838 4.649731 35 1 0 -0.458590 10.489196 4.745105 36 1 0 3.720995 8.339838 6.705909 37 1 0 0.459896 4.694415 9.327443 38 1 0 0.277502 5.404670 11.490596 39 1 0 -0.383342 6.371366 13.649928 40 1 0 0.876213 10.255272 12.303804 41 1 0 1.529361 9.276609 10.121727 42 1 0 5.323287 8.167700 4.797115 43 1 0 5.598989 6.417351 4.951163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.187127 0.000000 3 F 5.976281 5.282525 0.000000 4 O 2.854096 4.945965 4.232319 0.000000 5 H 3.744425 5.132247 4.330512 0.977815 0.000000 6 N 7.610330 7.063239 4.029373 4.811347 4.098226 7 N 5.594282 6.050988 4.020853 2.741091 1.921169 8 N 5.649249 6.220498 2.980102 2.945624 2.502409 9 N 2.566564 5.585169 5.343841 4.209728 5.164957 10 N 9.358117 11.605631 12.256965 11.762722 12.730282 11 C 6.846118 6.571076 4.474548 4.009975 3.148717 12 C 6.916778 6.823973 3.006709 4.244688 3.749828 13 C 4.691804 6.152575 2.793207 2.416548 2.486766 14 C 3.363161 4.919027 2.994994 1.377019 1.906894 15 C 3.710441 3.695960 2.425922 2.486942 2.940137 16 C 3.594251 2.338213 3.601274 2.814994 3.169591 17 C 4.681345 1.341173 3.988812 4.145148 4.401847 18 C 5.583564 2.407090 3.564176 5.056474 5.352994 19 C 5.787763 3.575693 2.343602 4.861779 5.129356 20 C 5.116975 4.062800 1.351106 3.806185 4.069308 21 C 2.869493 4.858670 3.274303 2.401532 3.209158 22 C 1.742956 4.996410 4.690474 2.912752 3.870948 23 C 1.715141 5.974073 7.076139 4.522475 5.441052 24 C 2.543882 6.103466 6.663503 4.951421 5.917094 25 C 3.990666 7.097832 7.705505 6.407460 7.375292 26 C 4.709125 8.058603 9.050645 7.373554 8.331989 27 C 6.084187 9.112799 10.087291 8.707620 9.671526 28 C 6.769682 9.318982 9.961027 9.179308 10.147464 29 C 6.299609 8.511817 8.761786 8.431282 9.386550 30 C 4.982639 7.373959 7.552730 7.046335 8.000646 31 C 8.201125 10.566272 11.214867 10.607734 11.575585 32 H 7.357366 6.850961 5.439371 4.589410 3.644437 33 H 7.422577 7.292391 2.746046 4.936131 4.594160 34 H 3.027074 2.593208 4.474842 2.434890 2.788841 35 H 6.186409 2.682946 4.493099 6.019500 6.368856 36 H 3.735933 5.600785 3.074856 3.328692 4.060501 37 H 2.447351 6.567979 8.110785 5.294505 6.158329 38 H 4.436760 8.158137 9.399867 7.228453 8.158811 39 H 6.782944 9.924129 11.107561 9.500554 10.454231 40 H 7.123292 8.924657 8.891397 9.047885 9.983024 41 H 4.915616 6.879745 6.615990 6.596979 7.520444 42 H 5.281330 6.500086 2.262408 3.352318 3.520845 43 H 4.705876 6.982977 3.837450 2.603241 2.706393 6 7 8 9 10 6 N 0.000000 7 N 2.252863 0.000000 8 N 2.187328 1.354717 0.000000 9 N 8.193081 6.625898 6.152871 0.000000 10 N 15.693162 14.242220 13.681167 7.618022 0.000000 11 C 1.354112 1.321328 2.090158 7.821884 15.423981 12 C 1.321302 2.200135 1.341599 7.202029 14.610201 13 C 3.610160 2.432222 1.452577 4.906360 12.359059 14 C 4.482948 2.876372 2.439945 3.780545 11.382303 15 C 4.941117 3.756536 3.294879 3.593032 10.951593 16 C 5.568430 4.251173 4.219083 4.002520 11.077776 17 C 6.191404 5.232192 5.174090 4.759850 11.241687 18 C 6.484388 5.913396 5.553445 4.992267 11.044860 19 C 5.723274 5.400551 4.775144 4.964725 11.291431 20 C 4.792286 4.294797 3.551215 4.490744 11.405251 21 C 5.790006 4.342129 3.767382 2.407428 9.951362 22 C 7.091818 5.398488 5.049785 1.301106 8.877114 23 C 9.195633 7.255002 7.183378 2.306086 7.771062 24 C 9.308316 7.569630 7.258465 1.376633 6.866967 25 C 10.636879 8.983193 8.586870 2.458319 5.391341 26 C 11.812994 10.040219 9.744104 3.736346 4.832227 27 C 13.047813 11.342800 10.980759 4.875526 3.509453 28 C 13.225578 11.695204 11.193638 5.074032 2.595335 29 C 12.193828 10.809461 10.208903 4.227079 3.511464 30 C 10.866771 9.436185 8.869478 2.843528 4.834429 31 C 14.585082 13.101834 12.564284 6.476297 1.159562 32 H 2.149393 2.100330 3.130805 8.575322 16.179083 33 H 2.148497 3.228274 2.129984 7.348421 14.530900 34 H 5.852630 4.212253 4.460801 4.126499 11.209905 35 H 7.532082 6.996516 6.633670 5.385859 10.713307 36 H 6.045024 4.890344 4.045867 2.564252 9.715981 37 H 10.054759 8.032440 8.076531 3.348606 7.733961 38 H 11.852964 9.950707 9.785952 4.090279 5.633922 39 H 13.957054 12.179350 11.879703 5.838746 3.489513 40 H 12.512747 11.286578 10.589075 4.860429 3.492990 41 H 10.090894 8.812088 8.149495 2.474285 5.652041 42 H 3.932182 3.306789 2.067188 4.960490 12.152175 43 H 4.154935 2.790177 2.084574 5.113761 12.451700 11 12 13 14 15 11 C 0.000000 12 C 2.090442 0.000000 13 C 3.480345 2.538701 0.000000 14 C 4.060786 3.615620 1.517721 0.000000 15 C 4.681787 4.131671 2.686971 1.564611 0.000000 16 C 5.077739 5.052648 3.896775 2.591152 1.482959 17 C 5.835976 5.771606 4.998255 3.828768 2.454960 18 C 6.425049 5.926120 5.313547 4.369479 2.813825 19 C 5.884517 5.003789 4.510170 3.881138 2.424719 20 C 4.917794 3.924892 3.181506 2.682993 1.472802 21 C 5.489322 4.801851 2.599141 1.471912 1.581466 22 C 6.617918 6.182826 3.884369 2.622857 2.681185 23 C 8.507593 8.410337 6.087587 4.796174 4.887136 24 C 8.803427 8.386720 6.042146 4.837595 4.724207 25 C 10.203979 9.658364 7.322208 6.191105 5.954459 26 C 11.289104 10.874251 8.488400 7.335806 7.193490 27 C 12.581444 12.067394 9.695566 8.586010 8.361768 28 C 12.893147 12.179316 9.887280 8.853089 8.485485 29 C 11.962782 11.113499 8.911964 7.937465 7.471269 30 C 10.598259 9.810175 7.585683 6.568553 6.140551 31 C 14.290295 13.516432 11.247729 10.248117 9.841440 32 H 1.080141 3.134249 4.462522 4.878348 5.454653 33 H 3.148376 1.079566 2.878831 4.062319 4.430329 34 H 5.124425 5.452248 4.160424 2.760536 2.221784 35 H 7.493285 6.979416 6.341491 5.358512 3.797323 36 H 5.965555 4.905571 2.758998 2.181997 2.211422 37 H 9.279693 9.333746 7.032199 5.738092 5.863476 38 H 11.218126 10.984543 8.576612 7.390542 7.387934 39 H 13.433189 13.003016 10.602822 9.479202 9.311154 40 H 12.390291 11.395926 9.304510 8.417409 7.853585 41 H 9.922312 9.004592 6.886839 5.943902 5.411040 42 H 4.143941 2.666140 1.086729 2.175059 2.895041 43 H 3.901666 3.177380 1.093330 2.121526 3.554867 16 17 18 19 20 16 C 0.000000 17 C 1.345906 0.000000 18 C 2.413314 1.452144 0.000000 19 C 2.761732 2.373244 1.346589 0.000000 20 C 2.442144 2.733855 2.354774 1.332494 0.000000 21 C 2.640428 3.725284 4.037670 3.619234 2.644936 22 C 3.104389 4.126642 4.620562 4.559316 3.864371 23 C 4.749715 5.577272 6.283912 6.593659 6.128721 24 C 4.828398 5.531070 5.926045 6.116807 5.737459 25 C 6.068589 6.585529 6.784231 7.001675 6.783299 26 C 7.182338 7.699256 8.008167 8.321740 8.109802 27 C 8.372934 8.778282 8.950667 9.267894 9.156941 28 C 8.608644 8.896841 8.840450 9.080184 9.074205 29 C 7.712849 7.961557 7.756331 7.893968 7.917003 30 C 6.403493 6.756713 6.652404 6.765485 6.685111 31 C 9.966581 10.178903 10.036705 10.281113 10.348064 32 H 5.613139 6.302602 7.020757 6.630938 5.765865 33 H 5.521397 6.145808 6.051409 4.956140 3.929671 34 H 1.082012 2.111357 3.399439 3.843446 3.429419 35 H 3.304129 2.190809 1.088144 2.158556 3.326622 36 H 3.480131 4.377492 4.349989 3.676628 2.713181 37 H 5.576316 6.348276 7.142927 7.558796 7.137810 38 H 7.278024 7.885523 8.377247 8.742480 8.450912 39 H 9.257111 9.672128 9.915941 10.283411 10.164837 40 H 8.175351 8.322334 7.930516 7.993563 8.109145 41 H 5.812094 6.127869 5.869380 5.857511 5.795073 42 H 4.299107 5.240842 5.257912 4.248692 2.947493 43 H 4.684638 5.885948 6.293364 5.539514 4.213456 21 22 23 24 25 21 C 0.000000 22 C 1.476983 0.000000 23 C 3.888729 2.423364 0.000000 24 C 3.611490 2.217113 1.367247 0.000000 25 C 4.862026 3.587940 2.540548 1.475792 0.000000 26 C 6.092774 4.721755 3.032152 2.508936 1.400087 27 C 7.277193 5.973759 4.413343 3.780071 2.421861 28 C 7.448057 6.309131 5.212729 4.271653 2.796007 29 C 6.485963 5.518652 4.950518 3.764365 2.421355 30 C 5.126621 4.133728 3.767923 2.485195 1.399603 31 C 8.826255 7.727462 6.624535 5.707411 4.231780 32 H 6.316427 7.332792 9.050981 9.468533 10.898663 33 H 5.016090 6.466461 8.800007 8.614078 9.790251 34 H 2.971168 3.096273 4.332289 4.714485 6.047270 35 H 4.850434 5.234692 6.645229 6.196117 6.860388 36 H 1.085231 2.126354 4.476440 3.904993 4.939147 37 H 4.931832 3.482606 1.080053 2.210065 2.943477 38 H 6.288714 4.841565 2.741208 2.737988 2.161550 39 H 8.219766 6.866728 5.076366 4.654763 3.404992 40 H 6.946408 6.154449 5.889969 4.632263 3.404486 41 H 4.473603 3.736751 4.030963 2.675078 2.145752 42 H 2.759235 4.155357 6.491023 6.216777 7.364425 43 H 3.070933 4.102926 6.084197 6.130152 7.410358 26 27 28 29 30 26 C 0.000000 27 C 1.385505 0.000000 28 C 2.408458 1.399345 0.000000 29 C 2.786145 2.423445 1.398789 0.000000 30 C 2.411818 2.787116 2.409024 1.386070 0.000000 31 C 3.720953 2.454480 1.435773 2.455547 3.722447 32 H 11.925182 13.244494 13.626001 12.746320 11.371542 33 H 11.060930 12.185050 12.180679 11.044775 9.797006 34 H 7.017265 8.280949 8.689933 7.937134 6.608947 35 H 8.037833 8.858209 8.655191 7.581126 6.610022 36 H 6.244527 7.311438 7.309844 6.235600 4.948816 37 H 2.926246 4.256617 5.285956 5.303334 4.303277 38 H 1.084529 2.131931 3.385367 3.870510 3.400478 39 H 2.147734 1.084044 2.155558 3.404992 3.871140 40 H 3.870272 3.405046 2.154927 1.084136 2.148050 41 H 3.390561 3.870472 3.394168 2.146476 1.083406 42 H 8.609126 9.727114 9.768513 8.695875 7.430483 43 H 8.481722 9.702863 9.978825 9.091171 7.778372 31 32 33 34 35 31 C 0.000000 32 H 15.036543 0.000000 33 H 13.469584 4.163366 0.000000 34 H 10.079234 5.524248 6.068765 0.000000 35 H 9.761977 8.059797 7.049695 4.189905 0.000000 36 H 8.627278 6.889739 4.887914 3.980430 5.092487 37 H 6.626498 9.743871 9.778002 5.032145 7.444523 38 H 4.584417 11.783678 11.266298 6.952715 8.479144 39 H 2.673775 14.058542 13.157847 9.084859 9.811119 40 H 2.675436 13.216425 11.232024 8.521824 7.679215 41 H 4.599276 10.740900 8.923785 6.170069 5.859213 42 H 11.075305 5.193245 2.573601 4.776633 6.230743 43 H 11.340022 4.807911 3.535275 4.763035 7.301825 36 37 38 39 40 36 H 0.000000 37 H 5.549442 0.000000 38 H 6.585294 2.284067 0.000000 39 H 8.303004 4.712440 2.456406 0.000000 40 H 6.564914 6.321010 4.954604 4.299216 0.000000 41 H 4.165167 4.771912 4.293351 4.954501 2.479081 42 H 2.498092 7.499343 8.825927 10.684790 8.971332 43 H 3.209665 6.966391 8.491639 10.557410 9.544400 41 42 43 41 H 0.000000 42 H 6.631368 0.000000 43 H 7.174396 1.778613 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): 0.3241001 0.0641950 0.0618327 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 2862.2249830818 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 = 2862.1908905931 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000322 0.000186 -0.000130 Rot= 1.000000 -0.000004 -0.000000 0.000011 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1762. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1800 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2506. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2331 1542. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 5 cycles NFock= 5 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 0.000001292 -0.000002723 0.000001279 2 9 0.000006882 0.000001944 0.000001861 3 9 0.000005440 0.000003063 -0.000001841 4 8 0.000000932 -0.000004000 -0.000005421 5 1 -0.000000216 0.000001408 0.000005302 6 7 0.000006037 0.000001333 0.000002883 7 7 0.000000261 -0.000000183 -0.000004734 8 7 0.000006690 0.000008069 0.000008117 9 7 0.000002753 0.000001972 -0.000000025 10 7 -0.000002479 -0.000000922 0.000002799 11 6 -0.000002955 -0.000001403 -0.000001952 12 6 -0.000006568 0.000003229 -0.000010268 13 6 0.000005460 0.000000384 -0.000002939 14 6 -0.000006491 0.000003926 0.000006760 15 6 0.000006349 -0.000000607 -0.000008083 16 6 0.000003824 -0.000000114 0.000001804 17 6 -0.000011972 -0.000007409 -0.000003431 18 6 -0.000000899 0.000002919 0.000002022 19 6 0.000002843 0.000000683 -0.000001174 20 6 -0.000014659 -0.000004960 0.000005094 21 6 0.000001564 0.000001592 0.000000546 22 6 0.000000492 0.000003994 -0.000000132 23 6 -0.000002057 -0.000004259 -0.000001318 24 6 0.000001024 -0.000002066 0.000001557 25 6 -0.000000369 -0.000003584 -0.000001496 26 6 -0.000000629 -0.000004133 0.000002368 27 6 -0.000000771 -0.000005745 0.000000287 28 6 -0.000002086 0.000000207 0.000003795 29 6 0.000001363 0.000002548 -0.000004174 30 6 -0.000000237 0.000006166 0.000002643 31 6 0.000002981 -0.000001563 -0.000006872 32 1 0.000001322 0.000001342 0.000002179 33 1 -0.000001459 -0.000001112 0.000001242 34 1 0.000000904 0.000000770 0.000000136 35 1 -0.000002101 -0.000003573 -0.000000582 36 1 -0.000002451 -0.000001046 0.000000143 37 1 0.000002421 0.000002057 -0.000000097 38 1 0.000001451 0.000001828 0.000000972 39 1 0.000001419 -0.000000643 -0.000001545 40 1 -0.000001284 -0.000001620 -0.000000590 41 1 -0.000001704 -0.000000994 0.000001811 42 1 0.000000662 -0.000000373 0.000000709 43 1 -0.000002980 0.000003599 0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014659 RMS 0.000003696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008167 RMS 0.000001760 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= -4.95D-09 DEPred=-5.17D-09 R= 9.58D-01 Trust test= 9.58D-01 RLast= 7.95D-04 DXMaxT set to 2.06D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00188 0.00383 0.00985 0.01061 0.01130 Eigenvalues --- 0.01348 0.01463 0.01515 0.01700 0.01788 Eigenvalues --- 0.01844 0.01880 0.01941 0.02052 0.02095 Eigenvalues --- 0.02099 0.02151 0.02158 0.02187 0.02188 Eigenvalues --- 0.02212 0.02214 0.02217 0.02273 0.02374 Eigenvalues --- 0.02384 0.02479 0.02500 0.02520 0.02563 Eigenvalues --- 0.02706 0.02743 0.02951 0.04286 0.04561 Eigenvalues --- 0.05178 0.05543 0.05955 0.06329 0.06818 Eigenvalues --- 0.08049 0.08863 0.09227 0.10691 0.12133 Eigenvalues --- 0.12924 0.15551 0.15854 0.15973 0.15994 Eigenvalues --- 0.16001 0.16002 0.16007 0.16088 0.16164 Eigenvalues --- 0.16742 0.17326 0.17812 0.20167 0.20936 Eigenvalues --- 0.21998 0.22547 0.22823 0.23120 0.23545 Eigenvalues --- 0.23841 0.24030 0.24341 0.24573 0.24894 Eigenvalues --- 0.24996 0.25002 0.25614 0.26034 0.27501 Eigenvalues --- 0.28011 0.30140 0.30431 0.30948 0.32570 Eigenvalues --- 0.33001 0.33331 0.34282 0.34690 0.34974 Eigenvalues --- 0.35022 0.35081 0.35288 0.35305 0.35384 Eigenvalues --- 0.35404 0.35433 0.35608 0.35656 0.35764 Eigenvalues --- 0.35967 0.36054 0.36820 0.38188 0.40377 Eigenvalues --- 0.41969 0.42542 0.44461 0.45805 0.46402 Eigenvalues --- 0.46876 0.47831 0.48105 0.48975 0.50098 Eigenvalues --- 0.50639 0.51262 0.51919 0.52356 0.54393 Eigenvalues --- 0.54767 0.55844 0.57240 0.57976 0.60240 Eigenvalues --- 0.64367 0.65872 1.28657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.17522879D-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: 1.17143 -0.17143 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29371 0.00000 -0.00000 0.00001 0.00001 3.29372 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24115 R3 2.53445 -0.00001 -0.00000 -0.00002 -0.00002 2.53443 R4 2.55322 0.00001 0.00000 0.00001 0.00002 2.55323 R5 1.84780 -0.00001 0.00001 -0.00000 0.00000 1.84781 R6 2.60219 0.00000 -0.00000 0.00001 0.00000 2.60219 R7 2.55890 0.00000 -0.00000 0.00000 -0.00000 2.55890 R8 2.49690 -0.00000 -0.00000 -0.00001 -0.00001 2.49689 R9 2.56004 0.00000 0.00000 0.00001 0.00001 2.56005 R10 2.49695 -0.00000 0.00000 -0.00000 -0.00000 2.49695 R11 2.53525 0.00000 0.00000 0.00001 0.00001 2.53526 R12 2.74497 0.00000 -0.00000 0.00000 0.00000 2.74497 R13 2.45873 0.00000 -0.00000 -0.00000 -0.00000 2.45873 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19125 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86808 0.00001 -0.00000 0.00001 0.00001 2.86809 R19 2.05362 -0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06609 -0.00000 0.00000 -0.00001 -0.00001 2.06609 R21 2.95669 -0.00000 0.00000 -0.00002 -0.00001 2.95667 R22 2.78151 -0.00000 -0.00000 -0.00000 -0.00000 2.78151 R23 2.80239 -0.00000 -0.00000 -0.00000 -0.00000 2.80238 R24 2.78319 -0.00000 -0.00000 -0.00001 -0.00001 2.78318 R25 2.98854 0.00000 0.00000 0.00001 0.00001 2.98855 R26 2.54339 0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04471 -0.00000 -0.00000 -0.00000 -0.00000 2.04470 R28 2.74415 0.00000 -0.00000 0.00001 0.00001 2.74416 R29 2.54468 0.00000 0.00000 -0.00000 -0.00000 2.54468 R30 2.05629 -0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 -0.00000 0.00000 -0.00001 -0.00000 2.51804 R32 2.79109 -0.00000 0.00000 -0.00000 -0.00000 2.79109 R33 2.05079 -0.00000 0.00000 -0.00000 -0.00000 2.05079 R34 2.58372 0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 -0.00000 -0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 0.00000 -0.00000 0.00000 0.00000 2.64578 R38 2.64487 0.00000 0.00000 0.00001 0.00001 2.64488 R39 2.61822 -0.00000 -0.00000 -0.00000 -0.00001 2.61822 R40 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 0.00000 0.00000 0.00001 0.00001 2.64439 R42 2.04855 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71322 -0.00000 -0.00000 -0.00001 -0.00001 2.71321 R45 2.61929 -0.00000 -0.00000 -0.00001 -0.00001 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04734 A1 1.55291 0.00000 0.00000 0.00000 0.00000 1.55292 A2 1.86618 0.00000 -0.00000 0.00001 0.00001 1.86619 A3 1.79354 0.00000 0.00000 0.00000 0.00001 1.79355 A4 1.79261 0.00000 0.00000 0.00001 0.00001 1.79262 A5 1.90882 -0.00000 0.00000 -0.00002 -0.00002 1.90881 A6 2.09517 -0.00000 -0.00000 -0.00001 -0.00001 2.09516 A7 2.27896 0.00001 0.00000 0.00002 0.00003 2.27899 A8 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 -0.00000 -0.00000 -0.00001 -0.00001 2.00205 A10 2.15753 0.00000 0.00000 0.00001 0.00001 2.15754 A11 2.12359 -0.00000 -0.00000 -0.00000 -0.00000 2.12359 A12 1.92771 0.00000 -0.00000 0.00001 0.00001 1.92772 A13 2.21124 0.00000 -0.00000 0.00001 0.00000 2.21125 A14 2.14422 -0.00000 0.00000 -0.00001 -0.00001 2.14421 A15 1.92756 0.00000 -0.00000 0.00001 0.00001 1.92757 A16 1.88719 -0.00000 -0.00000 0.00001 0.00001 1.88720 A17 1.90441 -0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95827 0.00000 0.00000 0.00001 0.00001 1.95828 A19 1.87751 -0.00000 -0.00000 -0.00002 -0.00002 1.87749 A20 1.90841 0.00000 -0.00000 -0.00001 -0.00001 1.90840 A21 1.97400 0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01216 0.00000 -0.00000 0.00000 -0.00000 2.01216 A23 2.00481 -0.00000 0.00000 -0.00000 -0.00000 2.00481 A24 2.11733 -0.00000 -0.00001 0.00000 -0.00000 2.11733 A25 2.10778 -0.00000 -0.00000 -0.00000 -0.00000 2.10778 A26 2.03242 -0.00000 -0.00000 0.00000 -0.00000 2.03242 A27 2.16529 0.00000 -0.00000 0.00003 0.00003 2.16532 A28 1.94476 -0.00000 0.00000 -0.00001 -0.00000 1.94476 A29 2.07637 -0.00000 -0.00000 -0.00001 -0.00001 2.07636 A30 2.09348 0.00000 0.00000 -0.00001 -0.00001 2.09347 A31 2.10027 0.00000 -0.00000 0.00001 0.00000 2.10027 A32 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 A33 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A34 2.11109 0.00000 0.00000 0.00001 0.00001 2.11110 A35 2.07642 -0.00000 -0.00000 -0.00000 -0.00001 2.07641 A36 2.07952 -0.00000 0.00000 -0.00001 -0.00001 2.07952 A37 2.02340 -0.00000 0.00000 -0.00000 0.00000 2.02340 A38 2.06782 -0.00000 -0.00000 -0.00001 -0.00001 2.06781 A39 2.17381 0.00000 0.00000 0.00001 0.00001 2.17382 A40 2.14729 -0.00000 -0.00000 -0.00000 -0.00000 2.14728 A41 2.06577 -0.00000 -0.00000 0.00000 -0.00000 2.06577 A42 2.12387 -0.00000 0.00000 -0.00000 -0.00000 2.12386 A43 2.08620 0.00000 0.00000 0.00000 0.00000 2.08620 A44 2.19222 -0.00000 -0.00000 -0.00000 -0.00000 2.19222 A45 2.03029 0.00000 0.00000 0.00001 0.00001 2.03030 A46 2.13706 0.00000 0.00000 0.00001 0.00001 2.13707 A47 1.93156 0.00000 0.00000 0.00001 0.00001 1.93157 A48 1.94178 -0.00000 -0.00000 -0.00001 -0.00001 1.94177 A49 1.99250 0.00000 -0.00000 -0.00000 -0.00000 1.99250 A50 2.19631 -0.00000 0.00000 -0.00000 -0.00000 2.19631 A51 2.09429 0.00000 0.00000 0.00000 0.00000 2.09429 A52 1.93264 -0.00000 -0.00000 -0.00000 -0.00000 1.93263 A53 2.10341 0.00000 0.00000 0.00001 0.00001 2.10343 A54 2.24707 -0.00000 0.00000 -0.00001 -0.00001 2.24706 A55 1.99621 0.00000 0.00000 0.00000 0.00000 1.99621 A56 2.07704 0.00000 0.00000 0.00000 0.00000 2.07704 A57 2.20989 -0.00000 -0.00000 -0.00000 -0.00001 2.20988 A58 2.11982 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00185 D109 0.00100 0.00000 -0.00000 -0.00000 -0.00000 0.00099 D110 -3.14138 0.00000 0.00000 -0.00000 0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000450 0.000006 NO RMS Displacement 0.000098 0.000004 NO Predicted change in Energy=-1.654552D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.676310 5.266714 7.282360 2 9 0 -1.112140 8.030628 3.892583 3 9 0 3.895907 9.709955 3.958672 4 8 0 3.114777 5.646202 4.846668 5 1 0 3.306470 5.419920 3.914908 6 7 0 5.274051 7.430801 0.934912 7 7 0 4.410283 6.014644 2.459300 8 7 0 4.980396 7.078957 3.073696 9 7 0 2.050570 7.512647 8.466831 10 7 0 -0.484465 9.387535 15.401717 11 6 0 4.610038 6.276327 1.179641 12 6 0 5.484087 7.909595 2.148366 13 6 0 4.949480 7.185109 4.522060 14 6 0 3.544732 6.939763 5.041663 15 6 0 2.434368 8.036694 4.932946 16 6 0 1.071812 7.565198 4.586111 17 6 0 0.122051 8.444064 4.215949 18 6 0 0.362472 9.864353 4.399544 19 6 0 1.650058 10.255174 4.347755 20 6 0 2.671568 9.404752 4.441739 21 6 0 3.085636 7.562498 6.293843 22 6 0 2.306471 6.890220 7.353289 23 6 0 1.026674 5.483088 8.854894 24 6 0 1.324993 6.728139 9.334708 25 6 0 0.937766 7.281956 10.646691 26 6 0 0.400302 6.469955 11.652691 27 6 0 0.030790 7.006718 12.875376 28 6 0 0.200951 8.375323 13.112312 29 6 0 0.743856 9.195457 12.117701 30 6 0 1.108031 8.648368 10.897354 31 6 0 -0.178173 8.935667 14.378689 32 1 0 4.264025 5.609402 0.403634 33 1 0 5.980417 8.834724 2.399859 34 1 0 0.846375 6.508841 4.649650 35 1 0 -0.458688 10.489161 4.745041 36 1 0 3.720897 8.339918 6.705891 37 1 0 0.459739 4.694511 9.327377 38 1 0 0.277469 5.404673 11.490561 39 1 0 -0.383302 6.371313 13.649933 40 1 0 0.876333 10.255234 12.303909 41 1 0 1.529402 9.276628 10.121790 42 1 0 5.323264 8.167756 4.797137 43 1 0 5.598947 6.417417 4.951250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.187028 0.000000 3 F 5.976278 5.282522 0.000000 4 O 2.854084 4.945968 4.232350 0.000000 5 H 3.744413 5.132290 4.330560 0.977817 0.000000 6 N 7.610329 7.063360 4.029509 4.811350 4.098218 7 N 5.594275 6.051087 4.020948 2.741096 1.921170 8 N 5.649253 6.220550 2.980176 2.945632 2.502413 9 N 2.566565 5.585229 5.343869 4.209719 5.164958 10 N 9.358102 11.605831 12.257034 11.762703 12.730276 11 C 6.846112 6.571221 4.474684 4.009980 3.148715 12 C 6.916783 6.824013 3.006795 4.244692 3.749822 13 C 4.691816 6.152592 2.793254 2.416555 2.486766 14 C 3.363156 4.919027 2.995022 1.377020 1.906900 15 C 3.710417 3.695959 2.425924 2.486937 2.940147 16 C 3.594190 2.338215 3.601275 2.814985 3.169609 17 C 4.681255 1.341165 3.988817 4.145147 4.401885 18 C 5.583465 2.407080 3.564179 5.056471 5.353034 19 C 5.787688 3.575685 2.343606 4.861783 5.129399 20 C 5.116935 4.062787 1.351114 3.806192 4.069341 21 C 2.869493 4.858654 3.274315 2.401532 3.209165 22 C 1.742959 4.996391 4.690484 2.912746 3.870948 23 C 1.715141 5.974029 7.076150 4.522462 5.441041 24 C 2.543879 6.103509 6.663527 4.951406 5.917087 25 C 3.990661 7.097930 7.705542 6.407444 7.375286 26 C 4.709116 8.058688 9.050679 7.373527 8.331966 27 C 6.084175 9.112917 10.087331 8.707591 9.671504 28 C 6.769674 9.319143 9.961078 9.179290 10.147458 29 C 6.299604 8.511998 8.761843 8.431275 9.386558 30 C 4.982641 7.374115 7.552783 7.046335 8.000660 31 C 8.201110 10.566447 11.214919 10.607711 11.575574 32 H 7.357348 6.851149 5.439516 4.589408 3.644428 33 H 7.422590 7.292404 2.746107 4.936136 4.594154 34 H 3.027017 2.593215 4.474844 2.434874 2.788846 35 H 6.186288 2.682922 4.493110 6.019488 6.368888 36 H 3.735938 5.600768 3.074873 3.328693 4.060508 37 H 2.447357 6.567912 8.110791 5.294498 6.158321 38 H 4.436750 8.158181 9.399888 7.228414 8.158774 39 H 6.782929 9.924234 11.107597 9.500517 10.454199 40 H 7.123289 8.924869 8.891464 9.047887 9.983044 41 H 4.915624 6.879919 6.616052 6.596994 7.520475 42 H 5.281349 6.500111 2.262466 3.352327 3.520850 43 H 4.705877 6.982974 3.837495 2.603231 2.706374 6 7 8 9 10 6 N 0.000000 7 N 2.252855 0.000000 8 N 2.187333 1.354723 0.000000 9 N 8.193127 6.625910 6.152875 0.000000 10 N 15.693239 14.242230 13.681167 7.618021 0.000000 11 C 1.354111 1.321327 2.090173 7.821924 15.424040 12 C 1.321298 2.200130 1.341603 7.202056 14.610244 13 C 3.610172 2.432221 1.452578 4.906341 12.359020 14 C 4.482975 2.876391 2.439959 3.780541 11.382298 15 C 4.941172 3.756574 3.294894 3.593087 10.951690 16 C 5.568495 4.251227 4.219106 4.002589 11.077917 17 C 6.191527 5.232287 5.174144 4.759908 11.241859 18 C 6.484556 5.913509 5.553515 4.992296 11.045019 19 C 5.723452 5.400667 4.775220 4.964741 11.291548 20 C 4.792414 4.294884 3.551274 4.490776 11.405347 21 C 5.790048 4.342150 3.767397 2.407431 9.951368 22 C 7.091849 5.398498 5.049793 1.301106 8.877111 23 C 9.195647 7.254998 7.183381 2.306092 7.771044 24 C 9.308349 7.569632 7.258465 1.376635 6.866959 25 C 10.636925 8.983197 8.586869 2.458321 5.391333 26 C 11.813020 10.040204 9.744090 3.736347 4.832213 27 C 13.047848 11.342787 10.980745 4.875525 3.509441 28 C 13.225640 11.695211 11.193635 5.074032 2.595330 29 C 12.193910 10.809485 10.208911 4.227080 3.511471 30 C 10.866851 9.436214 8.869492 2.843534 4.834428 31 C 14.585147 13.101837 12.564278 6.476291 1.159562 32 H 2.149396 2.100327 3.130816 8.575364 16.179151 33 H 2.148494 3.228267 2.129980 7.348451 14.530953 34 H 5.852658 4.212281 4.460807 4.126570 11.210037 35 H 7.532260 6.996627 6.633740 5.385883 10.713495 36 H 6.045079 4.890367 4.045887 2.564231 9.715963 37 H 10.054768 8.032437 8.076537 3.348607 7.733925 38 H 11.852964 9.950673 9.785927 4.090279 5.633903 39 H 13.957074 12.179324 11.879680 5.838743 3.489495 40 H 12.512851 11.286618 10.589093 4.860431 3.493005 41 H 10.090996 8.812138 8.149525 2.474295 5.652042 42 H 3.932214 3.306797 2.067194 4.960479 12.152147 43 H 4.154935 2.790156 2.084575 5.113689 12.451576 11 12 13 14 15 11 C 0.000000 12 C 2.090443 0.000000 13 C 3.480354 2.538722 0.000000 14 C 4.060817 3.615639 1.517729 0.000000 15 C 4.681850 4.131685 2.686971 1.564603 0.000000 16 C 5.077821 5.052661 3.896779 2.591144 1.482958 17 C 5.836117 5.771653 4.998274 3.828768 2.454963 18 C 6.425226 5.926198 5.313568 4.369476 2.813825 19 C 5.884696 5.003882 4.510196 3.881140 2.424715 20 C 4.917925 3.924961 3.181533 2.683001 1.472797 21 C 5.489362 4.801878 2.599145 1.471911 1.581472 22 C 6.617946 6.182846 3.884368 2.622853 2.681198 23 C 8.507598 8.410350 6.087589 4.796170 4.887145 24 C 8.803452 8.386740 6.042128 4.837588 4.724251 25 C 10.204014 9.658390 7.322181 6.191099 5.954523 26 C 11.289115 10.874264 8.488367 7.335792 7.193544 27 C 12.581463 12.067410 9.695527 8.585996 8.361833 28 C 12.893194 12.179349 9.887243 8.853083 8.485568 29 C 11.962852 11.113545 8.911932 7.937466 7.471363 30 C 10.598329 9.810222 7.585660 6.568558 6.140642 31 C 14.290343 13.516465 11.247685 10.248107 9.841524 32 H 1.080139 3.134251 4.462525 4.878376 5.454727 33 H 3.148376 1.079563 2.878853 4.062335 4.430332 34 H 5.124469 5.452239 4.160420 2.760525 2.221782 35 H 7.493465 6.979502 6.341511 5.358505 3.797325 36 H 5.965603 4.905615 2.759008 2.182000 2.211433 37 H 9.279694 9.333758 7.032207 5.738091 5.863479 38 H 11.218110 10.984540 8.576576 7.390520 7.387968 39 H 13.433192 13.003023 10.602778 9.479182 9.311210 40 H 12.390383 11.395985 9.304481 8.417417 7.853693 41 H 9.922406 9.004655 6.886826 5.943920 5.411147 42 H 4.143968 2.666177 1.086728 2.175071 2.895054 43 H 3.901652 3.177413 1.093327 2.121514 3.554849 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413314 1.452147 0.000000 19 C 2.761731 2.373246 1.346589 0.000000 20 C 2.442135 2.733851 2.354770 1.332491 0.000000 21 C 2.640425 3.725270 4.037639 3.619206 2.644928 22 C 3.104393 4.126624 4.620520 4.559279 3.864361 23 C 4.749708 5.577234 6.283851 6.593612 6.128708 24 C 4.828451 5.531109 5.926055 6.116809 5.737479 25 C 6.068676 6.585616 6.784290 7.001713 6.783345 26 C 7.182411 7.699329 8.008215 8.321771 8.109840 27 C 8.373025 8.778381 8.950744 9.267946 9.156993 28 C 8.608764 8.896979 8.840567 9.080265 9.074277 29 C 7.712986 7.961716 7.756469 7.894065 7.917087 30 C 6.403621 6.756854 6.652519 6.765565 6.685187 31 C 9.966706 10.179052 10.036836 10.281205 10.348142 32 H 5.613241 6.302776 7.020970 6.631147 5.766012 33 H 5.521395 6.145831 6.051461 4.956206 3.929718 34 H 1.082011 2.111357 3.399437 3.843443 3.429411 35 H 3.304126 2.190803 1.088143 2.158563 3.326625 36 H 3.480131 4.377482 4.349961 3.676600 2.713181 37 H 5.576296 6.348219 7.142847 7.558735 7.137788 38 H 7.278068 7.885559 8.377260 8.742485 8.450931 39 H 9.257191 9.672215 9.916007 10.283455 10.164882 40 H 8.175507 8.322522 7.930688 7.993687 8.109248 41 H 5.812240 6.128031 5.869518 5.857610 5.795165 42 H 4.299123 5.240872 5.257945 4.248729 2.947534 43 H 4.684622 5.885946 6.293364 5.539523 4.213469 21 22 23 24 25 21 C 0.000000 22 C 1.476983 0.000000 23 C 3.888734 2.423370 0.000000 24 C 3.611492 2.217113 1.367248 0.000000 25 C 4.862030 3.587940 2.540544 1.475791 0.000000 26 C 6.092775 4.721754 3.032146 2.508935 1.400089 27 C 7.277194 5.973755 4.413333 3.780066 2.421859 28 C 7.448061 6.309128 5.212720 4.271649 2.796003 29 C 6.485970 5.518651 4.950513 3.764363 2.421354 30 C 5.126631 4.133732 3.767925 2.485199 1.399609 31 C 8.826255 7.727455 6.624520 5.707402 4.231771 32 H 6.316466 7.332817 9.050977 9.468556 10.898699 33 H 5.016117 6.466486 8.800029 8.614104 9.790284 34 H 2.971170 3.096287 4.332292 4.714545 6.047360 35 H 4.850400 5.234638 6.645146 6.196116 6.860447 36 H 1.085229 2.126346 4.476441 3.904979 4.939130 37 H 4.931837 3.482612 1.080051 2.210059 2.943463 38 H 6.288711 4.841562 2.741203 2.737986 2.161550 39 H 8.219763 6.866722 5.076354 4.654757 3.404989 40 H 6.946419 6.154450 5.889964 4.632262 3.404486 41 H 4.473621 3.736760 4.030968 2.675085 2.145756 42 H 2.759247 4.155363 6.491034 6.216769 7.364409 43 H 3.070912 4.102893 6.084167 6.130084 7.410269 26 27 28 29 30 26 C 0.000000 27 C 1.385501 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786149 2.423452 1.398791 0.000000 30 C 2.411825 2.787120 2.409022 1.386065 0.000000 31 C 3.720946 2.454477 1.435768 2.455544 3.722440 32 H 11.925191 13.244513 13.626055 12.746401 11.371621 33 H 11.060954 12.185078 12.180719 11.044824 9.797055 34 H 7.017340 8.281040 8.690050 7.937266 6.609072 35 H 8.037880 8.858293 8.655326 7.581286 6.610150 36 H 6.244512 7.311420 7.309822 6.235575 4.948794 37 H 2.926229 4.256594 5.285933 5.303315 4.303266 38 H 1.084527 2.131926 3.385364 3.870512 3.400483 39 H 2.147730 1.084043 2.155562 3.404998 3.871143 40 H 3.870275 3.405052 2.154930 1.084136 2.148045 41 H 3.390566 3.870474 3.394164 2.146469 1.083403 42 H 8.609105 9.727088 9.768485 8.695849 7.430466 43 H 8.481626 9.702754 9.978712 9.091063 7.778279 31 32 33 34 35 31 C 0.000000 32 H 15.036599 0.000000 33 H 13.469624 4.163367 0.000000 34 H 10.079354 5.524308 6.068746 0.000000 35 H 9.762132 8.060017 7.049759 4.189897 0.000000 36 H 8.627253 6.889786 4.887962 3.980433 5.092456 37 H 6.626469 9.743860 9.778024 5.032138 7.444413 38 H 4.584409 11.783653 11.266309 6.952762 8.479150 39 H 2.673775 14.058541 13.157867 9.084938 9.811191 40 H 2.675436 13.216533 11.232084 8.521973 7.679420 41 H 4.599267 10.741008 8.923846 6.170209 5.859366 42 H 11.075271 5.193268 2.573643 4.776640 6.230779 43 H 11.339899 4.807881 3.535320 4.763011 7.301819 36 37 38 39 40 36 H 0.000000 37 H 5.549444 0.000000 38 H 6.585280 2.284057 0.000000 39 H 8.302985 4.712417 2.456399 0.000000 40 H 6.564890 6.320992 4.954605 4.299222 0.000000 41 H 4.165146 4.771904 4.293355 4.954501 2.479075 42 H 2.498112 7.499359 8.825905 10.684760 8.971309 43 H 3.209649 6.966373 8.491547 10.557296 9.544292 41 42 43 41 H 0.000000 42 H 6.631358 0.000000 43 H 7.174313 1.778605 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): 0.3240954 0.0641944 0.0618324 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 2862.2190106666 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 = 2862.1849183399 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000106 0.000066 -0.000046 Rot= 1.000000 -0.000001 -0.000001 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1800 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2489 1744. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 -0.000000468 -0.000002383 0.000000379 2 9 0.000001782 -0.000001162 0.000000479 3 9 0.000001188 0.000000251 -0.000000658 4 8 0.000001939 -0.000003090 -0.000005726 5 1 -0.000000079 0.000002394 0.000006238 6 7 0.000002199 0.000005348 -0.000001819 7 7 0.000002255 -0.000002968 -0.000000487 8 7 -0.000000422 0.000005237 -0.000000624 9 7 0.000001122 0.000001044 0.000001128 10 7 -0.000002630 -0.000000381 0.000001313 11 6 -0.000001781 0.000000165 0.000004502 12 6 0.000000255 -0.000000184 -0.000002428 13 6 0.000000933 0.000000606 -0.000002150 14 6 -0.000002006 0.000004632 0.000002162 15 6 0.000002755 -0.000001520 -0.000005026 16 6 0.000000388 0.000001219 0.000000884 17 6 -0.000004302 -0.000004257 -0.000000844 18 6 -0.000001421 0.000000268 0.000000982 19 6 0.000000572 0.000003255 -0.000002022 20 6 -0.000005167 -0.000003447 0.000003814 21 6 0.000000298 -0.000000517 0.000001333 22 6 0.000001696 0.000001316 -0.000000069 23 6 0.000001520 -0.000001350 -0.000001458 24 6 0.000000041 -0.000000600 0.000000580 25 6 0.000000062 -0.000000416 -0.000000541 26 6 0.000000979 -0.000002397 -0.000000646 27 6 -0.000000708 -0.000000731 0.000002307 28 6 -0.000001722 -0.000001605 0.000000012 29 6 -0.000000585 0.000001863 0.000000076 30 6 -0.000000414 -0.000000291 0.000000183 31 6 0.000002773 -0.000001877 -0.000002041 32 1 0.000001042 0.000001115 0.000000931 33 1 -0.000001106 0.000001068 0.000000940 34 1 0.000000796 -0.000000224 -0.000000482 35 1 -0.000001397 -0.000002461 -0.000000140 36 1 -0.000001419 0.000000471 -0.000000382 37 1 0.000002011 0.000000261 -0.000000078 38 1 0.000001317 0.000000290 0.000000445 39 1 0.000001066 -0.000000678 -0.000000751 40 1 -0.000001398 -0.000001378 -0.000000330 41 1 -0.000001116 -0.000000471 0.000000302 42 1 -0.000000419 0.000001293 0.000000270 43 1 -0.000000429 0.000002291 -0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006238 RMS 0.000001965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006550 RMS 0.000000983 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= -1.81D-09 DEPred=-1.65D-09 R= 1.09D+00 Trust test= 1.09D+00 RLast= 3.20D-04 DXMaxT set to 2.06D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00201 0.00332 0.00943 0.01045 0.01125 Eigenvalues --- 0.01356 0.01464 0.01514 0.01678 0.01788 Eigenvalues --- 0.01850 0.01880 0.01949 0.02061 0.02095 Eigenvalues --- 0.02099 0.02151 0.02158 0.02187 0.02188 Eigenvalues --- 0.02212 0.02215 0.02216 0.02271 0.02371 Eigenvalues --- 0.02385 0.02469 0.02509 0.02521 0.02566 Eigenvalues --- 0.02685 0.02915 0.03420 0.04320 0.04743 Eigenvalues --- 0.05174 0.05582 0.05930 0.06336 0.06843 Eigenvalues --- 0.07987 0.08848 0.09199 0.10352 0.12239 Eigenvalues --- 0.13020 0.15119 0.15846 0.15987 0.15996 Eigenvalues --- 0.15999 0.16002 0.16007 0.16014 0.16124 Eigenvalues --- 0.16602 0.17455 0.17877 0.20189 0.21021 Eigenvalues --- 0.22016 0.22553 0.22695 0.22991 0.23629 Eigenvalues --- 0.23823 0.24010 0.24349 0.24716 0.24923 Eigenvalues --- 0.24989 0.25001 0.25299 0.25963 0.27338 Eigenvalues --- 0.28705 0.29956 0.30855 0.31103 0.32768 Eigenvalues --- 0.33279 0.33566 0.34347 0.34877 0.35017 Eigenvalues --- 0.35065 0.35079 0.35289 0.35337 0.35384 Eigenvalues --- 0.35405 0.35433 0.35565 0.35706 0.35749 Eigenvalues --- 0.35971 0.36019 0.37022 0.38345 0.40247 Eigenvalues --- 0.41956 0.42546 0.45798 0.46292 0.46548 Eigenvalues --- 0.46899 0.47533 0.48080 0.49194 0.50140 Eigenvalues --- 0.50522 0.50948 0.51620 0.52466 0.54206 Eigenvalues --- 0.55603 0.56554 0.57717 0.58053 0.60520 Eigenvalues --- 0.64433 0.67305 1.28495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-7.05303180D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00696654D-03 Quartic linear search produced a step of 0.15717. Iteration 1 RMS(Cart)= 0.00009804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00001 3.29372 R2 3.24115 -0.00000 -0.00000 -0.00000 -0.00000 3.24115 R3 2.53443 -0.00000 -0.00000 -0.00001 -0.00001 2.53442 R4 2.55323 0.00000 0.00000 0.00001 0.00001 2.55325 R5 1.84781 -0.00001 0.00000 -0.00001 -0.00001 1.84780 R6 2.60219 0.00000 0.00000 -0.00000 -0.00000 2.60219 R7 2.55890 0.00000 -0.00000 0.00000 0.00000 2.55890 R8 2.49689 -0.00000 -0.00000 -0.00001 -0.00001 2.49688 R9 2.56005 0.00000 0.00000 0.00001 0.00001 2.56006 R10 2.49695 -0.00000 -0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 0.00000 0.00000 0.00000 2.53527 R12 2.74497 -0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45873 0.00000 -0.00000 0.00000 0.00000 2.45873 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60147 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 -0.00000 -0.00000 -0.00000 2.04116 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86809 0.00000 0.00000 0.00001 0.00001 2.86810 R19 2.05362 -0.00000 -0.00000 -0.00000 -0.00000 2.05362 R20 2.06609 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.95667 -0.00000 -0.00000 -0.00000 -0.00000 2.95667 R22 2.78151 -0.00000 -0.00000 -0.00001 -0.00001 2.78150 R23 2.80238 -0.00000 -0.00000 -0.00001 -0.00001 2.80238 R24 2.78318 -0.00000 -0.00000 -0.00001 -0.00001 2.78317 R25 2.98855 0.00000 0.00000 0.00001 0.00001 2.98856 R26 2.54340 -0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 -0.00000 -0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54468 0.00000 -0.00000 0.00000 0.00000 2.54469 R30 2.05629 -0.00000 -0.00000 -0.00000 -0.00000 2.05629 R31 2.51804 0.00000 -0.00000 0.00000 0.00000 2.51805 R32 2.79109 -0.00000 -0.00000 -0.00000 -0.00000 2.79109 R33 2.05079 -0.00000 -0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 -0.00000 -0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 0.00000 -0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 0.00000 0.00000 0.00000 0.00000 2.64579 R38 2.64488 0.00000 0.00000 0.00000 0.00001 2.64488 R39 2.61822 0.00000 -0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 -0.00000 -0.00000 -0.00000 -0.00000 2.04945 R41 2.64439 -0.00000 0.00000 0.00000 0.00000 2.64439 R42 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 0.00000 0.00000 0.00000 0.00000 2.64334 R44 2.71321 -0.00000 -0.00000 -0.00001 -0.00001 2.71320 R45 2.61928 0.00000 -0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R47 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04733 A1 1.55292 -0.00000 0.00000 0.00000 0.00000 1.55292 A2 1.86619 -0.00000 0.00000 -0.00000 0.00000 1.86619 A3 1.79355 -0.00000 0.00000 0.00000 0.00000 1.79355 A4 1.79262 -0.00000 0.00000 -0.00000 -0.00000 1.79262 A5 1.90881 0.00000 -0.00000 -0.00000 -0.00000 1.90880 A6 2.09516 -0.00000 -0.00000 -0.00002 -0.00002 2.09514 A7 2.27899 0.00000 0.00000 0.00002 0.00002 2.27901 A8 1.95045 -0.00000 -0.00000 -0.00000 -0.00000 1.95045 A9 2.00205 0.00000 -0.00000 0.00000 0.00000 2.00205 A10 2.15754 -0.00000 0.00000 0.00000 0.00001 2.15755 A11 2.12359 -0.00000 -0.00000 -0.00001 -0.00001 2.12358 A12 1.92772 0.00000 0.00000 -0.00000 0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00001 0.00001 2.21125 A14 2.14421 -0.00000 -0.00000 -0.00001 -0.00001 2.14420 A15 1.92757 0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88720 0.00000 0.00000 0.00001 0.00001 1.88721 A17 1.90441 -0.00000 0.00000 -0.00000 -0.00000 1.90441 A18 1.95828 -0.00000 0.00000 0.00000 0.00000 1.95829 A19 1.87749 0.00000 -0.00000 -0.00001 -0.00001 1.87748 A20 1.90840 0.00000 -0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 0.00000 -0.00000 0.00000 0.00000 1.97400 A22 2.01216 0.00000 -0.00000 0.00000 0.00000 2.01216 A23 2.00481 -0.00000 -0.00000 0.00000 0.00000 2.00481 A24 2.11733 -0.00000 -0.00000 -0.00001 -0.00001 2.11731 A25 2.10778 -0.00000 -0.00000 0.00000 0.00000 2.10778 A26 2.03242 0.00000 -0.00000 0.00000 0.00000 2.03242 A27 2.16532 -0.00000 0.00000 0.00000 0.00001 2.16532 A28 1.94476 -0.00000 -0.00000 0.00000 0.00000 1.94476 A29 2.07636 0.00000 -0.00000 0.00000 -0.00000 2.07636 A30 2.09347 -0.00000 -0.00000 -0.00001 -0.00001 2.09346 A31 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A32 2.08071 -0.00000 -0.00000 0.00000 0.00000 2.08071 A33 2.10207 -0.00000 -0.00000 -0.00000 -0.00000 2.10207 A34 2.11110 0.00000 0.00000 0.00000 0.00001 2.11111 A35 2.07641 0.00000 -0.00000 -0.00000 -0.00000 2.07641 A36 2.07952 -0.00000 -0.00000 -0.00000 -0.00000 2.07952 A37 2.02340 0.00000 0.00000 0.00001 0.00001 2.02341 A38 2.06781 -0.00000 -0.00000 -0.00001 -0.00001 2.06780 A39 2.17382 0.00000 0.00000 0.00001 0.00001 2.17383 A40 2.14728 -0.00000 -0.00000 -0.00002 -0.00002 2.14727 A41 2.06577 -0.00000 -0.00000 -0.00001 -0.00001 2.06576 A42 2.12386 0.00000 -0.00000 -0.00000 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-3.13890 -0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000389 0.000006 NO RMS Displacement 0.000098 0.000004 NO Predicted change in Energy=-7.653587D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.676148 5.266799 7.282298 2 9 0 -1.112121 8.030646 3.892413 3 9 0 3.895926 9.709969 3.958685 4 8 0 3.114766 5.646233 4.846685 5 1 0 3.306535 5.419922 3.914952 6 7 0 5.274023 7.430736 0.934939 7 7 0 4.410444 6.014533 2.459392 8 7 0 4.980420 7.078952 3.073740 9 7 0 2.050548 7.512674 8.466840 10 7 0 -0.484371 9.387426 15.401808 11 6 0 4.610137 6.276197 1.179722 12 6 0 5.484016 7.909604 2.148367 13 6 0 4.949469 7.185149 4.522097 14 6 0 3.544707 6.939798 5.041676 15 6 0 2.434348 8.036723 4.932900 16 6 0 1.071805 7.565221 4.586030 17 6 0 0.122054 8.444080 4.215820 18 6 0 0.362469 9.864373 4.399403 19 6 0 1.650057 10.255203 4.347659 20 6 0 2.671557 9.404773 4.441699 21 6 0 3.085573 7.562546 6.293832 22 6 0 2.306394 6.890274 7.353270 23 6 0 1.026548 5.483154 8.854848 24 6 0 1.324944 6.728171 9.334701 25 6 0 0.937763 7.281959 10.646710 26 6 0 0.400339 6.469932 11.652712 27 6 0 0.030865 7.006666 12.875420 28 6 0 0.201031 8.375269 13.112379 29 6 0 0.743900 9.195429 12.117767 30 6 0 1.108034 8.648369 10.897398 31 6 0 -0.178049 8.935581 14.378779 32 1 0 4.264196 5.609196 0.403750 33 1 0 5.980248 8.834795 2.399824 34 1 0 0.846366 6.508867 4.649575 35 1 0 -0.458715 10.489180 4.744841 36 1 0 3.720815 8.339974 6.705891 37 1 0 0.459573 4.694598 9.327317 38 1 0 0.277510 5.404655 11.490565 39 1 0 -0.383194 6.371242 13.649977 40 1 0 0.876379 10.255202 12.303994 41 1 0 1.529376 9.276646 10.121835 42 1 0 5.323238 8.167804 4.797162 43 1 0 5.598927 6.417475 4.951327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186966 0.000000 3 F 5.976250 5.282523 0.000000 4 O 2.854084 4.945971 4.232340 0.000000 5 H 3.744413 5.132340 4.330566 0.977814 0.000000 6 N 7.610275 7.063241 4.029527 4.811299 4.098153 7 N 5.594274 6.051197 4.021052 2.741094 1.921154 8 N 5.649254 6.220531 2.980185 2.945621 2.502381 9 N 2.566568 5.585352 5.343874 4.209713 5.164960 10 N 9.358091 11.606081 12.257084 11.762692 12.730276 11 C 6.846065 6.571226 4.474764 4.009939 3.148661 12 C 6.916756 6.823882 3.006758 4.244657 3.749768 13 C 4.691844 6.152580 2.793224 2.416559 2.486742 14 C 3.363156 4.919025 2.995007 1.377019 1.906898 15 C 3.710392 3.695956 2.425914 2.486935 2.940167 16 C 3.594139 2.338216 3.601273 2.814986 3.169649 17 C 4.681197 1.341159 3.988822 4.145149 4.401929 18 C 5.583415 2.407075 3.564181 5.056472 5.353071 19 C 5.787655 3.575686 2.343610 4.861790 5.129435 20 C 5.116900 4.062777 1.351121 3.806189 4.069361 21 C 2.869494 4.858660 3.274295 2.401529 3.209165 22 C 1.742962 4.996422 4.690469 2.912743 3.870950 23 C 1.715140 5.974060 7.076137 4.522457 5.441040 24 C 2.543877 6.103624 6.663529 4.951398 5.917086 25 C 3.990658 7.098105 7.705560 6.407436 7.375286 26 C 4.709112 8.058883 9.050692 7.373506 8.331952 27 C 6.084169 9.113143 10.087354 8.707572 9.671493 28 C 6.769668 9.319384 9.961114 9.179280 10.147458 29 C 6.299602 8.512225 8.761886 8.431277 9.386572 30 C 4.982641 7.374313 7.552819 7.046341 8.000677 31 C 8.201101 10.566706 11.214959 10.607698 11.575572 32 H 7.357285 6.851202 5.439625 4.589361 3.644376 33 H 7.422561 7.292199 2.745974 4.936096 4.594095 34 H 3.026962 2.593218 4.474840 2.434877 2.788890 35 H 6.186242 2.682902 4.493118 6.019491 6.368925 36 H 3.735948 5.600769 3.074849 3.328691 4.060502 37 H 2.447360 6.567924 8.110775 5.294498 6.158326 38 H 4.436745 8.158359 9.399887 7.228383 8.158746 39 H 6.782921 9.924465 11.107615 9.500490 10.454177 40 H 7.123287 8.925104 8.891520 9.047896 9.983066 41 H 4.915627 6.880096 6.616098 6.597012 7.520507 42 H 5.281382 6.500095 2.262418 3.352331 3.520830 43 H 4.705919 6.982964 3.837456 2.603233 2.706335 6 7 8 9 10 6 N 0.000000 7 N 2.252855 0.000000 8 N 2.187332 1.354727 0.000000 9 N 8.193109 6.625932 6.152869 0.000000 10 N 15.693248 14.242253 13.681165 7.618024 0.000000 11 C 1.354113 1.321325 2.090174 7.821922 15.424056 12 C 1.321294 2.200134 1.341606 7.202039 14.610246 13 C 3.610173 2.432210 1.452575 4.906324 12.358994 14 C 4.482950 2.876423 2.439961 3.780536 11.382297 15 C 4.941120 3.756655 3.294888 3.593141 10.951774 16 C 5.568410 4.251322 4.219094 4.002673 11.078049 17 C 6.191432 5.232402 5.174133 4.760019 11.242063 18 C 6.484478 5.913630 5.553506 4.992409 11.045249 19 C 5.723408 5.400794 4.775223 4.964827 11.291724 20 C 4.792392 4.294998 3.551283 4.490818 11.405444 21 C 5.790028 4.342184 3.767400 2.407432 9.951377 22 C 7.091819 5.398518 5.049792 1.301106 8.877111 23 C 9.195601 7.254997 7.183376 2.306096 7.771030 24 C 9.308320 7.569641 7.258457 1.376637 6.866953 25 C 10.636907 8.983210 8.586860 2.458323 5.391328 26 C 11.812984 10.040192 9.744065 3.736345 4.832205 27 C 13.047821 11.342781 10.980722 4.875524 3.509433 28 C 13.225635 11.695228 11.193626 5.074033 2.595327 29 C 12.193924 10.809526 10.208918 4.227086 3.511473 30 C 10.866861 9.436257 8.869502 2.843544 4.834426 31 C 14.585145 13.101854 12.564266 6.476289 1.159563 32 H 2.149400 2.100321 3.130815 8.575365 16.179173 33 H 2.148493 3.228267 2.129977 7.348417 14.530942 34 H 5.852564 4.212354 4.460791 4.126645 11.210151 35 H 7.532179 6.996746 6.633734 5.386025 10.713798 36 H 6.045085 4.890401 4.045900 2.564207 9.715952 37 H 10.054719 8.032434 8.076535 3.348607 7.733893 38 H 11.852906 9.950637 9.785887 4.090271 5.633893 39 H 13.957034 12.179302 11.879646 5.838738 3.489486 40 H 12.512884 11.286677 10.589112 4.860439 3.493012 41 H 10.091027 8.812206 8.149553 2.474313 5.652041 42 H 3.932233 3.306802 2.067198 4.960468 12.152132 43 H 4.154953 2.790089 2.084571 5.113638 12.451493 11 12 13 14 15 11 C 0.000000 12 C 2.090444 0.000000 13 C 3.480347 2.538734 0.000000 14 C 4.060813 3.615616 1.517733 0.000000 15 C 4.681865 4.131617 2.686963 1.564601 0.000000 16 C 5.077826 5.052564 3.896771 2.591142 1.482955 17 C 5.836137 5.771539 4.998264 3.828767 2.454964 18 C 6.425265 5.926089 5.313554 4.369473 2.813824 19 C 5.884759 5.003794 4.510185 3.881142 2.424721 20 C 4.917985 3.924899 3.181521 2.682996 1.472789 21 C 5.489364 4.801860 2.599150 1.471908 1.581479 22 C 6.617932 6.182825 3.884370 2.622849 2.681214 23 C 8.507561 8.410326 6.087596 4.796168 4.887156 24 C 8.803435 8.386719 6.042116 4.837582 4.724292 25 C 10.204007 9.658374 7.322161 6.191094 5.954583 26 C 11.289085 10.874235 8.488332 7.335777 7.193601 27 C 12.581442 12.067386 9.695490 8.585983 8.361900 28 C 12.893201 12.179340 9.887213 8.853078 8.485646 29 C 11.962881 11.113549 8.911915 7.937471 7.471447 30 C 10.598356 9.810226 7.585650 6.568566 6.140720 31 C 14.290352 13.516456 11.247649 10.248100 9.841605 32 H 1.080138 3.134250 4.462512 4.878373 5.454762 33 H 3.148376 1.079562 2.878867 4.062296 4.430214 34 H 5.124450 5.452147 4.160416 2.760524 2.221779 35 H 7.493501 6.979394 6.341505 5.358509 3.797331 36 H 5.965619 4.905621 2.759015 2.181998 2.211437 37 H 9.279652 9.333735 7.032221 5.738091 5.863482 38 H 11.218054 10.984495 8.576532 7.390495 7.388010 39 H 13.433155 13.002989 10.602731 9.479161 9.311272 40 H 12.390434 11.396003 9.304471 8.417430 7.853784 41 H 9.922458 9.004675 6.886832 5.943941 5.411232 42 H 4.143979 2.666202 1.086727 2.175077 2.895047 43 H 3.901624 3.177458 1.093324 2.121509 3.554837 16 17 18 19 20 16 C 0.000000 17 C 1.345911 0.000000 18 C 2.413315 1.452148 0.000000 19 C 2.761738 2.373256 1.346591 0.000000 20 C 2.442128 2.733847 2.354762 1.332492 0.000000 21 C 2.640428 3.725277 4.037644 3.619212 2.644921 22 C 3.104414 4.126651 4.620546 4.559300 3.864362 23 C 4.749723 5.577255 6.283875 6.593631 6.128706 24 C 4.828521 5.531205 5.926153 6.116881 5.737511 25 C 6.068777 6.585762 6.784444 7.001827 6.783402 26 C 7.182515 7.699484 8.008380 8.321890 8.109896 27 C 8.373143 8.778562 8.950940 9.268089 9.157064 28 C 8.608894 8.897175 8.840783 9.080426 9.074362 29 C 7.713116 7.961908 7.756682 7.894226 7.917177 30 C 6.403740 6.757024 6.652704 6.765706 6.685267 31 C 9.966843 10.179261 10.037069 10.281378 10.348234 32 H 5.613275 6.302840 7.021058 6.631253 5.766103 33 H 5.521243 6.145643 6.051263 4.956023 3.929576 34 H 1.082009 2.111356 3.399436 3.843450 3.429403 35 H 3.304126 2.190796 1.088143 2.158569 3.326625 36 H 3.480130 4.377485 4.349962 3.676601 2.713172 37 H 5.576298 6.348223 7.142852 7.558741 7.137778 38 H 7.278156 7.885695 8.377403 8.742586 8.450971 39 H 9.257307 9.672396 9.916203 10.283597 10.164949 40 H 8.175644 8.322723 7.930914 7.993862 8.109350 41 H 5.812356 6.128192 5.869695 5.857750 5.795251 42 H 4.299113 5.240859 5.257926 4.248711 2.947518 43 H 4.684613 5.885936 6.293347 5.539507 4.213451 21 22 23 24 25 21 C 0.000000 22 C 1.476983 0.000000 23 C 3.888735 2.423372 0.000000 24 C 3.611493 2.217113 1.367248 0.000000 25 C 4.862033 3.587940 2.540542 1.475791 0.000000 26 C 6.092773 4.721751 3.032146 2.508935 1.400090 27 C 7.277193 5.973752 4.413329 3.780065 2.421858 28 C 7.448065 6.309128 5.212713 4.271646 2.796001 29 C 6.485981 5.518655 4.950507 3.764363 2.421355 30 C 5.126645 4.133740 3.767922 2.485202 1.399612 31 C 8.826257 7.727451 6.624509 5.707396 4.231765 32 H 6.316470 7.332801 9.050929 9.468537 10.898694 33 H 5.016080 6.466451 8.799999 8.614072 9.790254 34 H 2.971173 3.096308 4.332306 4.714609 6.047450 35 H 4.850417 5.234679 6.645184 6.196245 6.860648 36 H 1.085227 2.126338 4.476440 3.904964 4.939112 37 H 4.931838 3.482614 1.080049 2.210054 2.943450 38 H 6.288700 4.841554 2.741208 2.737985 2.161549 39 H 8.219757 6.866716 5.076350 4.654754 3.404988 40 H 6.946436 6.154457 5.889957 4.632262 3.404486 41 H 4.473644 3.736774 4.030965 2.675088 2.145758 42 H 2.759258 4.155373 6.491049 6.216765 7.364396 43 H 3.070905 4.102882 6.084167 6.130044 7.410207 26 27 28 29 30 26 C 0.000000 27 C 1.385500 0.000000 28 C 2.408457 1.399350 0.000000 29 C 2.786153 2.423456 1.398793 0.000000 30 C 2.411829 2.787123 2.409020 1.386062 0.000000 31 C 3.720941 2.454474 1.435764 2.455542 3.722434 32 H 11.925158 13.244492 13.626067 12.746440 11.371656 33 H 11.060917 12.185045 12.180695 11.044809 9.797039 34 H 7.017434 8.281146 8.690165 7.937380 6.609177 35 H 8.038097 8.858550 8.655610 7.581564 6.610389 36 H 6.244490 7.311397 7.309802 6.235561 4.948784 37 H 2.926223 4.256581 5.285913 5.303294 4.303249 38 H 1.084525 2.131924 3.385363 3.870513 3.400485 39 H 2.147727 1.084042 2.155564 3.405002 3.871144 40 H 3.870278 3.405056 2.154931 1.084135 2.148043 41 H 3.390569 3.870475 3.394162 2.146465 1.083402 42 H 8.609081 9.727061 9.768464 8.695839 7.430462 43 H 8.481546 9.702665 9.978627 9.090994 7.778224 31 32 33 34 35 31 C 0.000000 32 H 15.036615 0.000000 33 H 13.469600 4.163367 0.000000 34 H 10.079473 5.524310 6.068613 0.000000 35 H 9.762439 8.060100 7.049563 4.189893 0.000000 36 H 8.627230 6.889803 4.887954 3.980432 5.092473 37 H 6.626444 9.743802 9.777997 5.032141 7.444429 38 H 4.584403 11.783589 11.266261 6.952843 8.479341 39 H 2.673774 14.058501 13.157827 9.085042 9.811451 40 H 2.675435 13.216598 11.232079 8.522092 7.679715 41 H 4.599260 10.741071 8.923841 6.170311 5.859591 42 H 11.075244 5.193275 2.573668 4.776635 6.230771 43 H 11.339804 4.807835 3.535393 4.763008 7.301811 36 37 38 39 40 36 H 0.000000 37 H 5.549444 0.000000 38 H 6.585252 2.284069 0.000000 39 H 8.302958 4.712407 2.456396 0.000000 40 H 6.564881 6.320968 4.954605 4.299225 0.000000 41 H 4.165145 4.771886 4.293356 4.954501 2.479071 42 H 2.498129 7.499380 8.825872 10.684724 8.971305 43 H 3.209642 6.966387 8.491462 10.557197 9.544229 41 42 43 41 H 0.000000 42 H 6.631370 0.000000 43 H 7.174278 1.778601 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): 0.3240925 0.0641939 0.0618321 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 2862.2165211845 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 = 2862.1824289446 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000157 0.000104 -0.000075 Rot= 1.000000 -0.000002 0.000000 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1800 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1855 688. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 5 cycles NFock= 5 Conv=0.48D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000078 -0.000001811 0.000000259 2 9 -0.000001575 -0.000002925 -0.000000133 3 9 -0.000002583 0.000001414 0.000000467 4 8 0.000001573 -0.000001529 -0.000002899 5 1 0.000000282 0.000000629 0.000003385 6 7 0.000000572 0.000004103 -0.000004714 7 7 -0.000002059 0.000002397 0.000000441 8 7 0.000001535 0.000000083 -0.000002283 9 7 -0.000000342 0.000000050 0.000001222 10 7 0.000000324 -0.000001150 0.000000708 11 6 0.000002857 -0.000000785 0.000004624 12 6 -0.000001743 -0.000000231 0.000002583 13 6 0.000000534 0.000000316 0.000000081 14 6 0.000000729 0.000005240 -0.000000491 15 6 -0.000000908 -0.000003202 -0.000001762 16 6 -0.000001552 0.000001921 0.000000027 17 6 0.000001414 -0.000001594 0.000000085 18 6 -0.000001673 -0.000001692 0.000000135 19 6 -0.000000461 0.000002461 -0.000001513 20 6 0.000000084 -0.000000503 0.000000953 21 6 -0.000000117 -0.000001032 0.000002059 22 6 0.000001464 0.000000006 -0.000000412 23 6 0.000002497 0.000001111 -0.000001445 24 6 0.000000517 -0.000000048 0.000000283 25 6 0.000000388 0.000001158 0.000000283 26 6 0.000001615 -0.000000667 -0.000002264 27 6 0.000000047 0.000001721 0.000002389 28 6 0.000001002 -0.000003100 -0.000001506 29 6 -0.000001310 0.000000623 0.000002167 30 6 -0.000000877 -0.000003912 -0.000001351 31 6 -0.000003253 0.000000067 0.000000277 32 1 0.000000934 0.000000995 -0.000000425 33 1 -0.000000720 0.000002195 0.000000254 34 1 0.000000643 -0.000001221 -0.000000477 35 1 -0.000001098 -0.000001356 0.000000415 36 1 -0.000000520 0.000001561 -0.000000403 37 1 0.000001435 -0.000001181 0.000000050 38 1 0.000001127 -0.000001047 0.000000021 39 1 0.000000719 -0.000000949 0.000000120 40 1 -0.000001337 -0.000000766 -0.000000024 41 1 -0.000000632 -0.000000020 -0.000000675 42 1 -0.000000670 0.000001446 0.000000092 43 1 0.000001212 0.000001223 -0.000000603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005240 RMS 0.000001609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003352 RMS 0.000000737 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= -6.14D-10 DEPred=-7.65D-10 R= 8.02D-01 Trust test= 8.02D-01 RLast= 4.26D-04 DXMaxT set to 2.06D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00212 0.00280 0.00892 0.01030 0.01117 Eigenvalues --- 0.01347 0.01466 0.01519 0.01660 0.01788 Eigenvalues --- 0.01851 0.01880 0.01949 0.02061 0.02096 Eigenvalues --- 0.02100 0.02151 0.02158 0.02187 0.02188 Eigenvalues --- 0.02212 0.02214 0.02216 0.02278 0.02358 Eigenvalues --- 0.02385 0.02451 0.02510 0.02523 0.02549 Eigenvalues --- 0.02739 0.02904 0.03809 0.04583 0.05193 Eigenvalues --- 0.05278 0.05660 0.06048 0.06340 0.06834 Eigenvalues --- 0.08019 0.08781 0.09226 0.10258 0.12233 Eigenvalues --- 0.13050 0.15236 0.15840 0.15912 0.15991 Eigenvalues --- 0.16000 0.16003 0.16007 0.16025 0.16149 Eigenvalues --- 0.16536 0.17419 0.17850 0.20267 0.21027 Eigenvalues --- 0.22008 0.22528 0.22745 0.22916 0.23649 Eigenvalues --- 0.23848 0.23977 0.24359 0.24670 0.24925 Eigenvalues --- 0.24999 0.25003 0.25845 0.26138 0.27432 Eigenvalues --- 0.28987 0.29884 0.30853 0.31211 0.32775 Eigenvalues --- 0.33248 0.33854 0.34407 0.34805 0.34944 Eigenvalues --- 0.35031 0.35132 0.35278 0.35342 0.35388 Eigenvalues --- 0.35417 0.35435 0.35464 0.35698 0.35774 Eigenvalues --- 0.35972 0.36098 0.36778 0.38001 0.40567 Eigenvalues --- 0.41965 0.42538 0.44931 0.45803 0.46464 Eigenvalues --- 0.46646 0.47546 0.48120 0.49553 0.49718 Eigenvalues --- 0.50610 0.51032 0.52068 0.52571 0.54070 Eigenvalues --- 0.55494 0.56643 0.57587 0.58381 0.60779 Eigenvalues --- 0.64361 0.66303 1.28344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.66694424D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12167803D-03 Quartic linear search produced a step of -0.18880. Iteration 1 RMS(Cart)= 0.00002924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 -0.00000 0.00000 0.00000 3.29372 R2 3.24115 -0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53442 0.00000 0.00000 -0.00000 0.00000 2.53442 R4 2.55325 -0.00000 -0.00000 0.00000 -0.00000 2.55325 R5 1.84780 -0.00000 0.00000 -0.00001 -0.00001 1.84779 R6 2.60219 0.00000 0.00000 0.00000 0.00000 2.60219 R7 2.55890 0.00000 -0.00000 0.00000 0.00000 2.55891 R8 2.49688 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 0.00000 -0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53527 -0.00000 -0.00000 -0.00000 -0.00000 2.53527 R12 2.74497 -0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45873 0.00000 -0.00000 0.00000 0.00000 2.45874 R14 2.60147 -0.00000 -0.00000 0.00000 -0.00000 2.60147 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.04116 0.00000 0.00000 -0.00000 -0.00000 2.04116 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86810 0.00000 -0.00000 0.00000 0.00000 2.86810 R19 2.05362 -0.00000 0.00000 -0.00000 -0.00000 2.05361 R20 2.06608 0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95667 0.00000 0.00000 -0.00000 -0.00000 2.95666 R22 2.78150 0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 -0.00000 0.00000 -0.00000 -0.00000 2.80238 R24 2.78317 0.00000 0.00000 -0.00000 0.00000 2.78317 R25 2.98856 0.00000 -0.00000 0.00001 0.00000 2.98857 R26 2.54340 -0.00000 -0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 -0.00000 0.00000 2.04470 R28 2.74416 0.00000 -0.00000 0.00000 0.00000 2.74417 R29 2.54469 0.00000 -0.00000 0.00000 0.00000 2.54469 R30 2.05629 -0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 0.00000 -0.00000 0.00000 0.00000 2.51805 R32 2.79109 -0.00000 0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 -0.00000 -0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64579 -0.00000 -0.00000 -0.00000 -0.00000 2.64579 R38 2.64488 -0.00000 -0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04945 0.00000 0.00000 -0.00000 -0.00000 2.04945 R41 2.64439 -0.00000 -0.00000 -0.00000 -0.00000 2.64439 R42 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64334 -0.00000 -0.00000 0.00000 -0.00000 2.64334 R44 2.71320 0.00000 0.00000 0.00000 0.00000 2.71320 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 0.00000 0.00000 -0.00000 0.00000 2.04733 A1 1.55292 -0.00000 -0.00000 -0.00000 -0.00000 1.55292 A2 1.86619 0.00000 -0.00000 0.00000 0.00000 1.86619 A3 1.79355 -0.00000 -0.00000 -0.00000 -0.00000 1.79354 A4 1.79262 -0.00000 0.00000 -0.00000 -0.00000 1.79262 A5 1.90880 0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 -0.00000 0.00000 -0.00001 -0.00000 2.09514 A7 2.27901 -0.00000 -0.00000 0.00000 -0.00000 2.27901 A8 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00205 0.00000 -0.00000 0.00000 0.00000 2.00206 A10 2.15755 -0.00000 -0.00000 -0.00000 -0.00000 2.15755 A11 2.12358 -0.00000 0.00000 -0.00000 -0.00000 2.12358 A12 1.92772 0.00000 -0.00000 0.00000 0.00000 1.92772 A13 2.21125 -0.00000 -0.00000 0.00000 0.00000 2.21126 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 0.00000 0.00000 0.00000 0.00000 1.92757 A16 1.88721 0.00000 -0.00000 0.00000 0.00000 1.88721 A17 1.90441 -0.00000 0.00000 -0.00000 -0.00000 1.90441 A18 1.95829 -0.00000 -0.00000 -0.00000 -0.00000 1.95828 A19 1.87748 0.00000 0.00000 -0.00000 0.00000 1.87748 A20 1.90840 0.00000 0.00000 -0.00000 0.00000 1.90840 A21 1.97400 -0.00000 -0.00000 -0.00000 -0.00000 1.97400 A22 2.01216 -0.00000 -0.00000 0.00000 0.00000 2.01216 A23 2.00481 -0.00000 -0.00000 -0.00001 -0.00001 2.00480 A24 2.11731 0.00000 0.00000 0.00000 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3.13372 D94 -0.00710 0.00000 0.00000 0.00000 0.00000 -0.00710 D95 -0.00717 0.00000 0.00000 0.00000 0.00000 -0.00717 D96 3.13520 0.00000 0.00000 0.00000 0.00000 3.13520 D97 -0.00476 0.00000 0.00000 -0.00000 -0.00000 -0.00476 D98 -3.13999 -0.00000 -0.00000 0.00000 0.00000 -3.13999 D99 3.12397 0.00000 0.00000 -0.00000 -0.00000 3.12397 D100 -0.01126 -0.00000 0.00000 -0.00000 -0.00000 -0.01126 D101 -0.00155 -0.00000 -0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 -0.00000 -0.00000 0.00000 0.00000 -3.13956 D103 3.13371 -0.00000 0.00000 -0.00000 0.00000 3.13371 D104 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 0.00000 -0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 0.00000 -0.00000 0.00000 0.00000 -3.13986 D107 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.851525D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.676101 5.266815 7.282279 2 9 0 -1.112128 8.030643 3.892368 3 9 0 3.895913 9.709996 3.958709 4 8 0 3.114755 5.646236 4.846692 5 1 0 3.306538 5.419911 3.914968 6 7 0 5.274059 7.430725 0.934950 7 7 0 4.410476 6.014516 2.459402 8 7 0 4.980430 7.078947 3.073749 9 7 0 2.050537 7.512678 8.466836 10 7 0 -0.484289 9.387400 15.401848 11 6 0 4.610200 6.276169 1.179735 12 6 0 5.484021 7.909605 2.148380 13 6 0 4.949461 7.185149 4.522105 14 6 0 3.544693 6.939805 5.041672 15 6 0 2.434333 8.036726 4.932883 16 6 0 1.071794 7.565224 4.585998 17 6 0 0.122042 8.444081 4.215790 18 6 0 0.362450 9.864375 4.399392 19 6 0 1.650037 10.255211 4.347657 20 6 0 2.671538 9.404784 4.441700 21 6 0 3.085550 7.562553 6.293823 22 6 0 2.306370 6.890282 7.353260 23 6 0 1.026510 5.483170 8.854833 24 6 0 1.324926 6.728179 9.334695 25 6 0 0.937759 7.281962 10.646710 26 6 0 0.400348 6.469932 11.652715 27 6 0 0.030888 7.006663 12.875431 28 6 0 0.201055 8.375264 13.112391 29 6 0 0.743909 9.195428 12.117775 30 6 0 1.108030 8.648371 10.897399 31 6 0 -0.178010 8.935572 14.378798 32 1 0 4.264285 5.609156 0.403763 33 1 0 5.980230 8.834806 2.399843 34 1 0 0.846361 6.508867 4.649524 35 1 0 -0.458737 10.489172 4.744839 36 1 0 3.720784 8.339986 6.705882 37 1 0 0.459527 4.694620 9.327298 38 1 0 0.277520 5.404655 11.490568 39 1 0 -0.383160 6.371236 13.649991 40 1 0 0.876390 10.255200 12.304003 41 1 0 1.529361 9.276651 10.121832 42 1 0 5.323231 8.167803 4.797173 43 1 0 5.598913 6.417473 4.951340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186951 0.000000 3 F 5.976247 5.282528 0.000000 4 O 2.854080 4.945975 4.232359 0.000000 5 H 3.744402 5.132352 4.330601 0.977810 0.000000 6 N 7.610282 7.063258 4.029575 4.811311 4.098173 7 N 5.594284 6.051224 4.021103 2.741109 1.921174 8 N 5.649260 6.220541 2.980226 2.945629 2.502392 9 N 2.566570 5.585383 5.343859 4.209705 5.164951 10 N 9.358093 11.606167 12.257066 11.762685 12.730269 11 C 6.846077 6.571270 4.474826 4.009955 3.148684 12 C 6.916756 6.823879 3.006790 4.244661 3.749779 13 C 4.691850 6.152584 2.793247 2.416559 2.486740 14 C 3.363161 4.919025 2.995016 1.377021 1.906897 15 C 3.710388 3.695956 2.425915 2.486935 2.940172 16 C 3.594135 2.338215 3.601275 2.814990 3.169658 17 C 4.681183 1.341159 3.988826 4.145155 4.401945 18 C 5.583392 2.407079 3.564181 5.056477 5.353090 19 C 5.787640 3.575689 2.343608 4.861799 5.129458 20 C 5.116890 4.062777 1.351121 3.806198 4.069383 21 C 2.869495 4.858662 3.274287 2.401524 3.209159 22 C 1.742964 4.996431 4.690459 2.912735 3.870941 23 C 1.715139 5.974064 7.076125 4.522450 5.441028 24 C 2.543879 6.103652 6.663514 4.951390 5.917076 25 C 3.990659 7.098148 7.705542 6.407427 7.375276 26 C 4.709113 8.058933 9.050675 7.373496 8.331939 27 C 6.084172 9.113202 10.087336 8.707563 9.671482 28 C 6.769669 9.319444 9.961093 9.179272 10.147449 29 C 6.299603 8.512280 8.761864 8.431271 9.386567 30 C 4.982642 7.374358 7.552798 7.046334 8.000671 31 C 8.201103 10.566773 11.214938 10.607690 11.575564 32 H 7.357301 6.851261 5.439690 4.589380 3.644401 33 H 7.422552 7.292178 2.745979 4.936091 4.594099 34 H 3.026972 2.593215 4.474842 2.434876 2.788883 35 H 6.186206 2.682907 4.493116 6.019489 6.368939 36 H 3.735953 5.600768 3.074826 3.328686 4.060497 37 H 2.447358 6.567923 8.110764 5.294492 6.158314 38 H 4.436747 8.158405 9.399873 7.228371 8.158731 39 H 6.782924 9.924526 11.107597 9.500479 10.454164 40 H 7.123288 8.925159 8.891496 9.047890 9.983063 41 H 4.915626 6.880133 6.616075 6.597007 7.520503 42 H 5.281386 6.500103 2.262437 3.352330 3.520830 43 H 4.705926 6.982966 3.837477 2.603228 2.706322 6 7 8 9 10 6 N 0.000000 7 N 2.252859 0.000000 8 N 2.187333 1.354727 0.000000 9 N 8.193114 6.625940 6.152868 0.000000 10 N 15.693256 14.242261 13.681160 7.618026 0.000000 11 C 1.354115 1.321324 2.090170 7.821935 15.424075 12 C 1.321295 2.200135 1.341605 7.202031 14.610237 13 C 3.610173 2.432208 1.452575 4.906316 12.358979 14 C 4.482953 2.876432 2.439963 3.780534 11.382297 15 C 4.941128 3.756672 3.294894 3.593153 10.951799 16 C 5.568417 4.251342 4.219099 4.002700 11.078102 17 C 6.191452 5.232433 5.174146 4.760042 11.242126 18 C 6.484513 5.913669 5.553528 4.992416 11.045294 19 C 5.723445 5.400836 4.775250 4.964829 11.291748 20 C 4.792423 4.295035 3.551307 4.490816 11.405455 21 C 5.790032 4.342193 3.767403 2.407431 9.951378 22 C 7.091823 5.398526 5.049793 1.301107 8.877113 23 C 9.195607 7.255005 7.183378 2.306095 7.771032 24 C 9.308326 7.569649 7.258456 1.376637 6.866955 25 C 10.636912 8.983218 8.586858 2.458323 5.391329 26 C 11.812987 10.040197 9.744060 3.736344 4.832205 27 C 13.047826 11.342787 10.980718 4.875525 3.509431 28 C 13.225641 11.695236 11.193623 5.074034 2.595328 29 C 12.193933 10.809537 10.208918 4.227088 3.511476 30 C 10.866869 9.436268 8.869502 2.843546 4.834429 31 C 14.585152 13.101862 12.564262 6.476291 1.159563 32 H 2.149400 2.100319 3.130811 8.575385 16.179204 33 H 2.148495 3.228267 2.129974 7.348396 14.530916 34 H 5.852554 4.212355 4.460783 4.126688 11.210221 35 H 7.532217 6.996785 6.633755 5.386023 10.713842 36 H 6.045087 4.890407 4.045901 2.564200 9.715943 37 H 10.054725 8.032442 8.076538 3.348606 7.733895 38 H 11.852908 9.950639 9.785880 4.090269 5.633891 39 H 13.957037 12.179305 11.879640 5.838738 3.489481 40 H 12.512894 11.286689 10.589113 4.860442 3.493017 41 H 10.091036 8.812218 8.149556 2.474315 5.652045 42 H 3.932234 3.306802 2.067198 4.960458 12.152112 43 H 4.154949 2.790075 2.084567 5.113625 12.451463 11 12 13 14 15 11 C 0.000000 12 C 2.090442 0.000000 13 C 3.480342 2.538733 0.000000 14 C 4.060822 3.615611 1.517734 0.000000 15 C 4.681888 4.131612 2.686967 1.564599 0.000000 16 C 5.077855 5.052557 3.896774 2.591143 1.482955 17 C 5.836183 5.771540 4.998271 3.828769 2.454965 18 C 6.425324 5.926100 5.313565 4.369474 2.813825 19 C 5.884817 5.003811 4.510201 3.881146 2.424724 20 C 4.918033 3.924912 3.181536 2.682999 1.472790 21 C 5.489375 4.801855 2.599151 1.471908 1.581481 22 C 6.617944 6.182820 3.884368 2.622849 2.681219 23 C 8.507573 8.410321 6.087594 4.796168 4.887157 24 C 8.803448 8.386713 6.042110 4.837582 4.724301 25 C 10.204022 9.658367 7.322152 6.191093 5.954597 26 C 11.289097 10.874226 8.488319 7.335774 7.193614 27 C 12.581456 12.067377 9.695477 8.585982 8.361916 28 C 12.893217 12.179331 9.887201 8.853077 8.485664 29 C 11.962901 11.113543 8.911907 7.937472 7.471465 30 C 10.598374 9.810220 7.585643 6.568567 6.140736 31 C 14.290369 13.516447 11.247637 10.248099 9.841624 32 H 1.080138 3.134248 4.462507 4.878385 5.454792 33 H 3.148375 1.079562 2.878863 4.062281 4.430194 34 H 5.124458 5.452126 4.160411 2.760522 2.221778 35 H 7.493562 6.979408 6.341513 5.358504 3.797329 36 H 5.965627 4.905615 2.759017 2.181997 2.211436 37 H 9.279664 9.333731 7.032221 5.738092 5.863482 38 H 11.218062 10.984485 8.576518 7.390492 7.388022 39 H 13.433166 13.002978 10.602716 9.479159 9.311288 40 H 12.390454 11.395998 9.304464 8.417431 7.853803 41 H 9.922478 9.004671 6.886829 5.943942 5.411246 42 H 4.143977 2.666201 1.086726 2.175076 2.895053 43 H 3.901606 3.177459 1.093324 2.121511 3.554840 16 17 18 19 20 16 C 0.000000 17 C 1.345910 0.000000 18 C 2.413314 1.452150 0.000000 19 C 2.761739 2.373257 1.346592 0.000000 20 C 2.442127 2.733847 2.354761 1.332492 0.000000 21 C 2.640433 3.725278 4.037638 3.619208 2.644916 22 C 3.104427 4.126657 4.620540 4.559295 3.864356 23 C 4.749732 5.577255 6.283859 6.593618 6.128696 24 C 4.828545 5.531224 5.926154 6.116878 5.737506 25 C 6.068808 6.585792 6.784455 7.001830 6.783400 26 C 7.182548 7.699518 8.008395 8.321895 8.109895 27 C 8.373182 8.778603 8.950961 9.268098 9.157065 28 C 8.608933 8.897218 8.840806 9.080436 9.074364 29 C 7.713154 7.961948 7.756703 7.894234 7.917178 30 C 6.403773 6.757056 6.652718 6.765710 6.685265 31 C 9.966885 10.179309 10.037097 10.281391 10.348237 32 H 5.613314 6.302899 7.021129 6.631321 5.766157 33 H 5.521219 6.145625 6.051253 4.956017 3.929567 34 H 1.082010 2.111354 3.399436 3.843451 3.429401 35 H 3.304123 2.190797 1.088142 2.158569 3.326622 36 H 3.480132 4.377482 4.349950 3.676589 2.713159 37 H 5.576304 6.348218 7.142832 7.558725 7.137766 38 H 7.278188 7.885726 8.377415 8.742589 8.450970 39 H 9.257346 9.672438 9.916226 10.283607 10.164950 40 H 8.175681 8.322763 7.930936 7.993871 8.109351 41 H 5.812384 6.128218 5.869704 5.857751 5.795247 42 H 4.299118 5.240869 5.257940 4.248729 2.947534 43 H 4.684615 5.885940 6.293355 5.539521 4.213464 21 22 23 24 25 21 C 0.000000 22 C 1.476982 0.000000 23 C 3.888733 2.423371 0.000000 24 C 3.611492 2.217113 1.367248 0.000000 25 C 4.862032 3.587941 2.540542 1.475791 0.000000 26 C 6.092770 4.721750 3.032149 2.508935 1.400089 27 C 7.277193 5.973754 4.413333 3.780066 2.421859 28 C 7.448065 6.309129 5.212714 4.271647 2.796002 29 C 6.485983 5.518658 4.950507 3.764364 2.421356 30 C 5.126646 4.133741 3.767920 2.485201 1.399611 31 C 8.826257 7.727453 6.624511 5.707397 4.231767 32 H 6.316486 7.332819 9.050947 9.468558 10.898717 33 H 5.016063 6.466434 8.799983 8.614053 9.790233 34 H 2.971185 3.096335 4.332335 4.714652 6.047501 35 H 4.850404 5.234662 6.645153 6.196233 6.860648 36 H 1.085227 2.126336 4.476438 3.904960 4.939106 37 H 4.931836 3.482612 1.080049 2.210053 2.943449 38 H 6.288697 4.841553 2.741213 2.737985 2.161549 39 H 8.219756 6.866716 5.076354 4.654755 3.404988 40 H 6.946437 6.154459 5.889956 4.632262 3.404487 41 H 4.473646 3.736775 4.030961 2.675087 2.145757 42 H 2.759258 4.155369 6.491045 6.216756 7.364384 43 H 3.070906 4.102878 6.084163 6.130032 7.410191 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408457 1.399349 0.000000 29 C 2.786153 2.423456 1.398793 0.000000 30 C 2.411828 2.787122 2.409020 1.386064 0.000000 31 C 3.720942 2.454474 1.435765 2.455542 3.722435 32 H 11.925178 13.244515 13.626094 12.746469 11.371683 33 H 11.060893 12.185021 12.180671 11.044786 9.797018 34 H 7.017488 8.281205 8.690223 7.937435 6.609228 35 H 8.038102 8.858563 8.655626 7.581578 6.610394 36 H 6.244482 7.311390 7.309794 6.235555 4.948778 37 H 2.926226 4.256586 5.285914 5.303293 4.303245 38 H 1.084524 2.131925 3.385362 3.870513 3.400483 39 H 2.147728 1.084041 2.155563 3.405001 3.871143 40 H 3.870277 3.405055 2.154931 1.084134 2.148044 41 H 3.390567 3.870474 3.394162 2.146466 1.083402 42 H 8.609065 9.727044 9.768448 8.695827 7.430453 43 H 8.481524 9.702642 9.978605 9.090978 7.778210 31 32 33 34 35 31 C 0.000000 32 H 15.036643 0.000000 33 H 13.469575 4.163367 0.000000 34 H 10.079534 5.524325 6.068580 0.000000 35 H 9.762461 8.060176 7.049556 4.189892 0.000000 36 H 8.627222 6.889814 4.887936 3.980441 5.092454 37 H 6.626446 9.743821 9.777983 5.032167 7.444392 38 H 4.584404 11.783606 11.266238 6.952895 8.479342 39 H 2.673774 14.058523 13.157802 9.085101 9.811465 40 H 2.675435 13.216629 11.232057 8.522145 7.679731 41 H 4.599262 10.741099 8.923822 6.170354 5.859590 42 H 11.075227 5.193274 2.573662 4.776634 6.230783 43 H 11.339781 4.807814 3.535398 4.763003 7.301815 36 37 38 39 40 36 H 0.000000 37 H 5.549443 0.000000 38 H 6.585245 2.284078 0.000000 39 H 8.302950 4.712413 2.456397 0.000000 40 H 6.564875 6.320965 4.954605 4.299224 0.000000 41 H 4.165140 4.771880 4.293355 4.954500 2.479072 42 H 2.498130 7.499377 8.825855 10.684705 8.971294 43 H 3.209648 6.966385 8.491438 10.557171 9.544214 41 42 43 41 H 0.000000 42 H 6.631364 0.000000 43 H 7.174269 1.778601 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): 0.3240899 0.0641938 0.0618321 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 2862.2142074793 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 = 2862.1801152812 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000044 0.000028 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3044. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2469 1677. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3044. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3104 505. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000000340 -0.000000720 0.000000053 2 9 -0.000001295 -0.000002582 -0.000000088 3 9 -0.000002002 0.000000356 0.000000322 4 8 0.000000941 -0.000000270 -0.000001605 5 1 0.000000643 -0.000000108 0.000000703 6 7 0.000000990 0.000001724 -0.000002534 7 7 0.000001286 0.000001588 0.000000664 8 7 -0.000000379 0.000000886 -0.000000758 9 7 -0.000000337 -0.000000218 0.000000546 10 7 -0.000000804 -0.000000888 -0.000000495 11 6 -0.000000157 0.000001174 0.000001696 12 6 -0.000000936 0.000000280 0.000002017 13 6 -0.000000161 0.000000889 -0.000000080 14 6 0.000001812 0.000003958 0.000000259 15 6 -0.000001285 -0.000002038 -0.000001319 16 6 -0.000000879 0.000000427 -0.000000107 17 6 0.000000993 -0.000000375 0.000000216 18 6 -0.000001374 -0.000002713 -0.000000081 19 6 -0.000001195 0.000001897 -0.000000661 20 6 0.000000725 -0.000000319 0.000000156 21 6 -0.000000256 -0.000000437 0.000002212 22 6 0.000001180 -0.000000219 -0.000000163 23 6 0.000002054 0.000000557 -0.000000651 24 6 0.000000645 0.000000018 0.000000047 25 6 0.000000213 0.000000466 0.000000299 26 6 0.000001247 -0.000000338 -0.000001051 27 6 0.000000305 0.000000689 0.000000909 28 6 -0.000000084 -0.000001680 -0.000001387 29 6 -0.000001172 -0.000000380 0.000001086 30 6 -0.000000705 -0.000002386 -0.000000751 31 6 -0.000000922 -0.000000864 0.000001645 32 1 0.000000997 0.000000859 -0.000000542 33 1 -0.000000775 0.000002261 -0.000000035 34 1 0.000000562 -0.000001232 -0.000000193 35 1 -0.000001340 -0.000001106 0.000000159 36 1 -0.000000483 0.000001575 -0.000000316 37 1 0.000001327 -0.000001239 0.000000176 38 1 0.000001151 -0.000001216 0.000000011 39 1 0.000000600 -0.000001101 0.000000270 40 1 -0.000001328 -0.000000387 -0.000000015 41 1 -0.000000621 -0.000000008 -0.000000500 42 1 -0.000000595 0.000001927 0.000000013 43 1 0.000001071 0.000001292 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003958 RMS 0.000001107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001474 RMS 0.000000449 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= -3.43D-10 DEPred=-2.85D-10 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.29D-04 DXMaxT set to 2.06D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00210 0.00278 0.00843 0.01036 0.01111 Eigenvalues --- 0.01378 0.01466 0.01522 0.01662 0.01789 Eigenvalues --- 0.01851 0.01881 0.01951 0.02067 0.02096 Eigenvalues --- 0.02101 0.02151 0.02158 0.02187 0.02188 Eigenvalues --- 0.02212 0.02214 0.02216 0.02286 0.02368 Eigenvalues --- 0.02385 0.02416 0.02514 0.02520 0.02599 Eigenvalues --- 0.02809 0.02933 0.03806 0.04409 0.05194 Eigenvalues --- 0.05455 0.05826 0.06264 0.06689 0.07060 Eigenvalues --- 0.08109 0.08730 0.09224 0.10456 0.12243 Eigenvalues --- 0.12970 0.15430 0.15814 0.15887 0.15993 Eigenvalues --- 0.16000 0.16004 0.16006 0.16105 0.16149 Eigenvalues --- 0.16597 0.17249 0.17936 0.20221 0.20749 Eigenvalues --- 0.21999 0.22515 0.22727 0.22951 0.23779 Eigenvalues --- 0.23927 0.23998 0.24364 0.24618 0.24908 Eigenvalues --- 0.25000 0.25014 0.25809 0.26193 0.27543 Eigenvalues --- 0.28778 0.30226 0.30746 0.31157 0.32599 Eigenvalues --- 0.33287 0.33834 0.34450 0.34686 0.34948 Eigenvalues --- 0.35029 0.35083 0.35302 0.35359 0.35393 Eigenvalues --- 0.35424 0.35478 0.35605 0.35634 0.35784 Eigenvalues --- 0.35998 0.36094 0.37640 0.38861 0.40747 Eigenvalues --- 0.41996 0.42545 0.43953 0.45811 0.46430 Eigenvalues --- 0.46757 0.47528 0.48104 0.49129 0.49995 Eigenvalues --- 0.50577 0.51175 0.52498 0.52806 0.53402 Eigenvalues --- 0.54546 0.56262 0.56795 0.57974 0.60679 Eigenvalues --- 0.64356 0.66591 1.28621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.43774090D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10382054D-03 Quartic linear search produced a step of 0.11851. Iteration 1 RMS(Cart)= 0.00001467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29373 R2 3.24114 -0.00000 -0.00000 -0.00000 -0.00000 3.24114 R3 2.53442 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 -0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 -0.00000 -0.00000 -0.00000 -0.00000 1.84779 R6 2.60219 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 -0.00000 -0.00000 -0.00000 2.49694 R11 2.53527 -0.00000 -0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60147 -0.00000 -0.00000 -0.00000 -0.00000 2.60147 R15 2.19126 -0.00000 0.00000 -0.00000 0.00000 2.19126 R16 2.04116 0.00000 -0.00000 0.00000 0.00000 2.04116 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05361 0.00000 -0.00000 0.00000 0.00000 2.05362 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.95666 -0.00000 -0.00000 -0.00000 -0.00001 2.95666 R22 2.78150 0.00000 -0.00000 0.00000 0.00000 2.78150 R23 2.80238 -0.00000 -0.00000 -0.00000 -0.00000 2.80238 R24 2.78317 0.00000 0.00000 -0.00000 -0.00000 2.78317 R25 2.98857 0.00000 0.00000 0.00001 0.00001 2.98857 R26 2.54340 -0.00000 -0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74417 -0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54469 R30 2.05629 0.00000 -0.00000 0.00000 0.00000 2.05629 R31 2.51805 0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 -0.00000 -0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R34 2.58372 -0.00000 -0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 0.00000 -0.00000 0.00000 0.00000 2.04100 R36 2.78884 0.00000 0.00000 -0.00000 0.00000 2.78884 R37 2.64579 -0.00000 -0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 -0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04945 0.00000 -0.00000 0.00000 0.00000 2.04945 R41 2.64439 -0.00000 -0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 0.00000 -0.00000 0.00000 -0.00000 2.04854 R43 2.64334 -0.00000 -0.00000 -0.00000 -0.00000 2.64334 R44 2.71320 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 0.00000 -0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55292 -0.00000 -0.00000 -0.00000 -0.00000 1.55291 A2 1.86619 0.00000 0.00000 0.00001 0.00001 1.86620 A3 1.79354 -0.00000 -0.00000 -0.00000 -0.00001 1.79354 A4 1.79262 -0.00000 -0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 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0.00000 -3.13890 D112 0.00191 -0.00000 -0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.203566D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.676072 5.266814 7.282274 2 9 0 -1.112117 8.030637 3.892344 3 9 0 3.895929 9.709987 3.958740 4 8 0 3.114759 5.646228 4.846688 5 1 0 3.306542 5.419900 3.914968 6 7 0 5.274051 7.430747 0.934953 7 7 0 4.410473 6.014525 2.459401 8 7 0 4.980425 7.078954 3.073752 9 7 0 2.050540 7.512669 8.466840 10 7 0 -0.484278 9.387414 15.401849 11 6 0 4.610193 6.276188 1.179737 12 6 0 5.484004 7.909622 2.148387 13 6 0 4.949463 7.185145 4.522109 14 6 0 3.544697 6.939798 5.041676 15 6 0 2.434336 8.036713 4.932879 16 6 0 1.071800 7.565215 4.585982 17 6 0 0.122052 8.444075 4.215773 18 6 0 0.362463 9.864366 4.399384 19 6 0 1.650050 10.255209 4.347658 20 6 0 2.671546 9.404773 4.441708 21 6 0 3.085547 7.562542 6.293827 22 6 0 2.306365 6.890273 7.353262 23 6 0 1.026491 5.483172 8.854831 24 6 0 1.324921 6.728176 9.334697 25 6 0 0.937760 7.281961 10.646713 26 6 0 0.400359 6.469932 11.652724 27 6 0 0.030902 7.006666 12.875441 28 6 0 0.201061 8.375269 13.112393 29 6 0 0.743905 9.195433 12.117771 30 6 0 1.108023 8.648371 10.897396 31 6 0 -0.178003 8.935581 14.378800 32 1 0 4.264281 5.609178 0.403760 33 1 0 5.980206 8.834825 2.399858 34 1 0 0.846367 6.508857 4.649497 35 1 0 -0.458726 10.489163 4.744830 36 1 0 3.720773 8.339982 6.705885 37 1 0 0.459499 4.694627 9.327294 38 1 0 0.277537 5.404653 11.490581 39 1 0 -0.383139 6.371240 13.650004 40 1 0 0.876379 10.255206 12.303994 41 1 0 1.529345 9.276650 10.121823 42 1 0 5.323232 8.167797 4.797183 43 1 0 5.598918 6.417465 4.951334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186940 0.000000 3 F 5.976239 5.282532 0.000000 4 O 2.854094 4.945974 4.232354 0.000000 5 H 3.744412 5.132349 4.330605 0.977808 0.000000 6 N 7.610291 7.063226 4.029571 4.811312 4.098180 7 N 5.594294 6.051201 4.021096 2.741105 1.921176 8 N 5.649271 6.220519 2.980213 2.945627 2.502397 9 N 2.566571 5.585401 5.343841 4.209711 5.164955 10 N 9.358096 11.606194 12.257040 11.762694 12.730276 11 C 6.846084 6.571238 4.474820 4.009951 3.148686 12 C 6.916760 6.823844 3.006772 4.244656 3.749782 13 C 4.691865 6.152578 2.793233 2.416559 2.486745 14 C 3.363170 4.919025 2.995006 1.377022 1.906902 15 C 3.710386 3.695954 2.425911 2.486931 2.940169 16 C 3.594132 2.338214 3.601276 2.814988 3.169654 17 C 4.681175 1.341160 3.988827 4.145153 4.401942 18 C 5.583378 2.407081 3.564180 5.056472 5.353087 19 C 5.787636 3.575695 2.343607 4.861801 5.129463 20 C 5.116883 4.062777 1.351120 3.806194 4.069384 21 C 2.869497 4.858665 3.274274 2.401525 3.209162 22 C 1.742965 4.996439 4.690446 2.912741 3.870945 23 C 1.715138 5.974069 7.076110 4.522461 5.441037 24 C 2.543880 6.103668 6.663497 4.951399 5.917083 25 C 3.990660 7.098170 7.705521 6.407436 7.375282 26 C 4.709115 8.058963 9.050655 7.373505 8.331947 27 C 6.084174 9.113234 10.087315 8.707573 9.671490 28 C 6.769670 9.319470 9.961069 9.179280 10.147456 29 C 6.299604 8.512298 8.761838 8.431278 9.386572 30 C 4.982641 7.374372 7.552774 7.046340 8.000675 31 C 8.201105 10.566800 11.214914 10.607699 11.575572 32 H 7.357310 6.851229 5.439688 4.589378 3.644403 33 H 7.422551 7.292138 2.745948 4.936084 4.594100 34 H 3.026978 2.593214 4.474841 2.434874 2.788874 35 H 6.186187 2.682909 4.493114 6.019484 6.368935 36 H 3.735959 5.600762 3.074801 3.328690 4.060503 37 H 2.447357 6.567924 8.110750 5.294504 6.158324 38 H 4.436750 8.158440 9.399856 7.228382 8.158739 39 H 6.782927 9.924563 11.107577 9.500490 10.454173 40 H 7.123288 8.925171 8.891468 9.047896 9.983067 41 H 4.915623 6.880137 6.616048 6.597011 7.520505 42 H 5.281397 6.500097 2.262417 3.352330 3.520835 43 H 4.705954 6.982963 3.837462 2.603230 2.706322 6 7 8 9 10 6 N 0.000000 7 N 2.252863 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193110 6.625937 6.152864 0.000000 10 N 15.693246 14.242259 13.681153 7.618026 0.000000 11 C 1.354117 1.321324 2.090168 7.821930 15.424068 12 C 1.321296 2.200134 1.341604 7.202020 14.610220 13 C 3.610174 2.432206 1.452574 4.906316 12.358976 14 C 4.482952 2.876428 2.439959 3.780534 11.382296 15 C 4.941111 3.756654 3.294878 3.593161 10.951806 16 C 5.568393 4.251320 4.219080 4.002718 11.078122 17 C 6.191421 5.232409 5.174123 4.760058 11.242146 18 C 6.484480 5.913645 5.553503 4.992422 11.045302 19 C 5.723419 5.400819 4.775231 4.964834 11.291748 20 C 4.792404 4.295019 3.551290 4.490812 11.405448 21 C 5.790030 4.342189 3.767400 2.407429 9.951376 22 C 7.091823 5.398525 5.049792 1.301107 8.877115 23 C 9.195611 7.255011 7.183382 2.306094 7.771035 24 C 9.308325 7.569651 7.258456 1.376636 6.866956 25 C 10.636909 8.983218 8.586856 2.458323 5.391331 26 C 11.812986 10.040199 9.744058 3.736342 4.832207 27 C 13.047823 11.342789 10.980715 4.875524 3.509432 28 C 13.225634 11.695234 11.193617 5.074034 2.595330 29 C 12.193923 10.809533 10.208911 4.227090 3.511475 30 C 10.866860 9.436264 8.869496 2.843547 4.834430 31 C 14.585144 13.101861 12.564257 6.476292 1.159563 32 H 2.149399 2.100319 3.130809 8.575383 16.179202 33 H 2.148496 3.228266 2.129972 7.348377 14.530888 34 H 5.852529 4.212331 4.460764 4.126715 11.210254 35 H 7.532184 6.996761 6.633731 5.386027 10.713849 36 H 6.045083 4.890405 4.045900 2.564193 9.715933 37 H 10.054732 8.032452 8.076545 3.348605 7.733899 38 H 11.852910 9.950644 9.785880 4.090267 5.633894 39 H 13.957037 12.179309 11.879638 5.838737 3.489484 40 H 12.512880 11.286682 10.589104 4.860443 3.493016 41 H 10.091023 8.812211 8.149547 2.474316 5.652046 42 H 3.932236 3.306801 2.067198 4.960452 12.152102 43 H 4.154948 2.790071 2.084566 5.113633 12.451471 11 12 13 14 15 11 C 0.000000 12 C 2.090440 0.000000 13 C 3.480339 2.538731 0.000000 14 C 4.060817 3.615603 1.517733 0.000000 15 C 4.681867 4.131588 2.686963 1.564596 0.000000 16 C 5.077827 5.052527 3.896769 2.591143 1.482954 17 C 5.836151 5.771504 4.998264 3.828768 2.454962 18 C 6.425292 5.926061 5.313555 4.369468 2.813821 19 C 5.884793 5.003776 4.510195 3.881146 2.424729 20 C 4.918014 3.924884 3.181528 2.682994 1.472789 21 C 5.489369 4.801847 2.599153 1.471908 1.581485 22 C 6.617941 6.182813 3.884372 2.622851 2.681223 23 C 8.507577 8.410319 6.087602 4.796172 4.887157 24 C 8.803447 8.386705 6.042113 4.837584 4.724307 25 C 10.204018 9.658356 7.322152 6.191094 5.954603 26 C 11.289097 10.874216 8.488319 7.335775 7.193621 27 C 12.581455 12.067366 9.695476 8.585983 8.361925 28 C 12.893211 12.179316 9.887199 8.853077 8.485670 29 C 11.962892 11.113526 8.911906 7.937472 7.471470 30 C 10.598365 9.810204 7.585643 6.568566 6.140741 31 C 14.290363 13.516432 11.247636 10.248100 9.841632 32 H 1.080138 3.134245 4.462505 4.878383 5.454773 33 H 3.148374 1.079562 2.878858 4.062270 4.430166 34 H 5.124427 5.452097 4.160407 2.760525 2.221777 35 H 7.493530 6.979369 6.341502 5.358498 3.797325 36 H 5.965621 4.905607 2.759023 2.181997 2.211435 37 H 9.279671 9.333732 7.032231 5.738098 5.863481 38 H 11.218066 10.984478 8.576518 7.390493 7.388030 39 H 13.433167 13.002968 10.602715 9.479160 9.311297 40 H 12.390442 11.395978 9.304463 8.417429 7.853807 41 H 9.922465 9.004653 6.886828 5.943940 5.411247 42 H 4.143975 2.666200 1.086726 2.175074 2.895050 43 H 3.901600 3.177459 1.093324 2.121513 3.554840 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452150 0.000000 19 C 2.761746 2.373263 1.346594 0.000000 20 C 2.442126 2.733845 2.354758 1.332494 0.000000 21 C 2.640440 3.725281 4.037636 3.619210 2.644912 22 C 3.104438 4.126665 4.620539 4.559298 3.864352 23 C 4.749739 5.577258 6.283852 6.593615 6.128688 24 C 4.828560 5.531237 5.926156 6.116880 5.737501 25 C 6.068827 6.585809 6.784460 7.001832 6.783394 26 C 7.182570 7.699542 8.008406 8.321901 8.109892 27 C 8.373205 8.778627 8.950973 9.268104 9.157061 28 C 8.608953 8.897237 8.840814 9.080436 9.074358 29 C 7.713169 7.961961 7.756705 7.894231 7.917170 30 C 6.403786 6.757067 6.652718 6.765706 6.685257 31 C 9.966905 10.179329 10.037106 10.281392 10.348231 32 H 5.613288 6.302868 7.021099 6.631300 5.766141 33 H 5.521186 6.145583 6.051206 4.955973 3.929532 34 H 1.082010 2.111355 3.399436 3.843458 3.429400 35 H 3.304121 2.190796 1.088142 2.158568 3.326618 36 H 3.480132 4.377475 4.349936 3.676578 2.713146 37 H 5.576309 6.348219 7.142823 7.558721 7.137758 38 H 7.278212 7.885753 8.377430 8.742599 8.450968 39 H 9.257371 9.672465 9.916240 10.283614 10.164947 40 H 8.175693 8.322772 7.930934 7.993863 8.109340 41 H 5.812392 6.128220 5.869696 5.857741 5.795235 42 H 4.299114 5.240862 5.257929 4.248720 2.947526 43 H 4.684614 5.885937 6.293349 5.539518 4.213459 21 22 23 24 25 21 C 0.000000 22 C 1.476981 0.000000 23 C 3.888731 2.423369 0.000000 24 C 3.611490 2.217113 1.367248 0.000000 25 C 4.862030 3.587941 2.540543 1.475791 0.000000 26 C 6.092767 4.721750 3.032151 2.508935 1.400089 27 C 7.277190 5.973754 4.413336 3.780067 2.421860 28 C 7.448062 6.309130 5.212715 4.271647 2.796002 29 C 6.485981 5.518659 4.950506 3.764364 2.421356 30 C 5.126643 4.133741 3.767917 2.485200 1.399609 31 C 8.826256 7.727455 6.624513 5.707399 4.231768 32 H 6.316482 7.332818 9.050954 9.468560 10.898717 33 H 5.016049 6.466421 8.799974 8.614037 9.790213 34 H 2.971195 3.096356 4.332356 4.714681 6.047532 35 H 4.850400 5.234659 6.645142 6.196232 6.860651 36 H 1.085227 2.126336 4.476436 3.904955 4.939099 37 H 4.931834 3.482611 1.080049 2.210053 2.943450 38 H 6.288693 4.841552 2.741219 2.737986 2.161549 39 H 8.219752 6.866716 5.076358 4.654756 3.404988 40 H 6.946436 6.154460 5.889954 4.632262 3.404487 41 H 4.473644 3.736775 4.030956 2.675085 2.145756 42 H 2.759259 4.155369 6.491047 6.216754 7.364378 43 H 3.070915 4.102890 6.084182 6.130045 7.410202 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722436 32 H 11.925183 13.244520 13.626092 12.746464 11.371678 33 H 11.060874 12.185000 12.180646 11.044760 9.796994 34 H 7.017523 8.281241 8.690255 7.937463 6.609253 35 H 8.038112 8.858575 8.655633 7.581578 6.610392 36 H 6.244473 7.311381 7.309786 6.235547 4.948770 37 H 2.926231 4.256591 5.285915 5.303292 4.303242 38 H 1.084525 2.131926 3.385363 3.870513 3.400482 39 H 2.147729 1.084041 2.155562 3.405001 3.871142 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870474 3.394162 2.146467 1.083402 42 H 8.609057 9.727036 9.768439 8.695820 7.430446 43 H 8.481532 9.702650 9.978614 9.090989 7.778221 31 32 33 34 35 31 C 0.000000 32 H 15.036642 0.000000 33 H 13.469549 4.163365 0.000000 34 H 10.079567 5.524296 6.068550 0.000000 35 H 9.762469 8.060145 7.049509 4.189892 0.000000 36 H 8.627214 6.889810 4.887922 3.980448 5.092439 37 H 6.626448 9.743831 9.777977 5.032185 7.444378 38 H 4.584406 11.783615 11.266223 6.952933 8.479356 39 H 2.673774 14.058530 13.157781 9.085140 9.811479 40 H 2.675435 13.216620 11.232027 8.522169 7.679727 41 H 4.599263 10.741089 8.923795 6.170372 5.859579 42 H 11.075219 5.193273 2.573657 4.776631 6.230772 43 H 11.339790 4.807808 3.535398 4.763003 7.301809 36 37 38 39 40 36 H 0.000000 37 H 5.549442 0.000000 38 H 6.585237 2.284088 0.000000 39 H 8.302941 4.712419 2.456398 0.000000 40 H 6.564867 6.320962 4.954605 4.299223 0.000000 41 H 4.165133 4.771875 4.293354 4.954500 2.479073 42 H 2.498132 7.499381 8.825847 10.684696 8.971286 43 H 3.209665 6.966407 8.491445 10.557178 9.544225 41 42 43 41 H 0.000000 42 H 6.631359 0.000000 43 H 7.174282 1.778602 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): 0.3240903 0.0641938 0.0618321 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 2862.2150157394 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 = 2862.1809235014 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000020 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3021. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2451 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3021. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2350 1836. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001456 -0.000000090 -0.000000037 2 9 -0.000000691 -0.000001979 -0.000000093 3 9 -0.000001589 0.000001019 -0.000000045 4 8 0.000000599 0.000000216 0.000001722 5 1 0.000001235 0.000000557 -0.000000863 6 7 -0.000001338 0.000001252 0.000000093 7 7 0.000001572 0.000001313 -0.000000444 8 7 -0.000000996 0.000001529 0.000000105 9 7 0.000000039 -0.000000282 0.000000159 10 7 -0.000000868 -0.000001033 -0.000000458 11 6 0.000000734 0.000000610 -0.000000548 12 6 0.000001425 0.000000843 0.000000949 13 6 -0.000000147 0.000001183 0.000000403 14 6 0.000001247 0.000001974 -0.000000827 15 6 -0.000001269 -0.000001224 -0.000000390 16 6 -0.000000190 -0.000000518 -0.000000017 17 6 0.000000154 -0.000000265 0.000000282 18 6 -0.000001151 -0.000002040 -0.000000255 19 6 -0.000001827 0.000000039 -0.000000168 20 6 0.000000084 0.000000569 -0.000000036 21 6 -0.000000459 -0.000000091 0.000000841 22 6 0.000000359 -0.000000091 -0.000000220 23 6 0.000001125 -0.000000139 0.000000014 24 6 0.000000619 -0.000000125 -0.000000098 25 6 0.000000150 -0.000000284 0.000000205 26 6 0.000000715 -0.000000368 0.000000039 27 6 0.000000464 -0.000000267 -0.000000118 28 6 -0.000000396 -0.000000685 -0.000000391 29 6 -0.000000999 -0.000001068 0.000000287 30 6 -0.000000535 -0.000000710 -0.000000127 31 6 -0.000000431 -0.000001090 0.000000625 32 1 0.000000922 0.000000803 -0.000000265 33 1 -0.000000621 0.000002023 -0.000000264 34 1 0.000000536 -0.000000874 0.000000059 35 1 -0.000001479 -0.000001141 0.000000015 36 1 -0.000000301 0.000001154 -0.000000211 37 1 0.000001401 -0.000001032 0.000000187 38 1 0.000001166 -0.000001100 0.000000018 39 1 0.000000603 -0.000001132 0.000000218 40 1 -0.000001263 -0.000000313 -0.000000040 41 1 -0.000000676 -0.000000124 -0.000000206 42 1 -0.000000288 0.000001558 -0.000000020 43 1 0.000000906 0.000001426 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002040 RMS 0.000000842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000902 RMS 0.000000245 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= -9.19D-11 DEPred=-1.20D-10 R= 7.63D-01 Trust test= 7.63D-01 RLast= 8.96D-05 DXMaxT set to 2.06D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00210 0.00304 0.00741 0.01038 0.01135 Eigenvalues --- 0.01361 0.01457 0.01528 0.01636 0.01790 Eigenvalues --- 0.01854 0.01881 0.01941 0.02069 0.02096 Eigenvalues --- 0.02102 0.02151 0.02158 0.02186 0.02187 Eigenvalues --- 0.02210 0.02212 0.02216 0.02269 0.02332 Eigenvalues --- 0.02386 0.02411 0.02516 0.02521 0.02594 Eigenvalues --- 0.02777 0.03385 0.04187 0.04701 0.05229 Eigenvalues --- 0.05467 0.05800 0.06254 0.06573 0.07006 Eigenvalues --- 0.08064 0.08585 0.09233 0.10349 0.12218 Eigenvalues --- 0.12906 0.15305 0.15819 0.15894 0.15993 Eigenvalues --- 0.16002 0.16004 0.16007 0.16073 0.16139 Eigenvalues --- 0.16484 0.17407 0.18134 0.19757 0.20708 Eigenvalues --- 0.22015 0.22635 0.22737 0.23007 0.23776 Eigenvalues --- 0.23920 0.24267 0.24358 0.24589 0.24947 Eigenvalues --- 0.24995 0.25036 0.25613 0.25986 0.28133 Eigenvalues --- 0.28851 0.30142 0.30821 0.30998 0.32730 Eigenvalues --- 0.33272 0.34108 0.34426 0.34732 0.34975 Eigenvalues --- 0.35054 0.35132 0.35299 0.35384 0.35398 Eigenvalues --- 0.35433 0.35553 0.35607 0.35747 0.35804 Eigenvalues --- 0.36008 0.36089 0.38142 0.39939 0.40898 Eigenvalues --- 0.42009 0.42556 0.44549 0.45830 0.46540 Eigenvalues --- 0.46723 0.47482 0.48143 0.48792 0.49946 Eigenvalues --- 0.50430 0.51088 0.51514 0.52531 0.53655 Eigenvalues --- 0.54729 0.56616 0.56814 0.58128 0.60872 Eigenvalues --- 0.64354 0.68224 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-5.19077758D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09947803D-03 Quartic linear search produced a step of -0.16387. Iteration 1 RMS(Cart)= 0.00002214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 -0.00000 -0.00000 0.00000 0.00000 3.29373 R2 3.24114 0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 0.00000 -0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 0.00000 -0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 -0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 -0.00000 0.00000 0.00000 2.49689 R9 2.56006 0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 -0.00000 -0.00000 0.00000 0.00000 2.45874 R14 2.60147 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.04116 0.00000 -0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 0.00000 -0.00000 0.00000 0.00000 2.05362 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.95666 0.00000 0.00000 -0.00001 -0.00001 2.95665 R22 2.78150 0.00000 -0.00000 0.00000 0.00000 2.78150 R23 2.80238 0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98857 0.00000 -0.00000 0.00001 0.00001 2.98858 R26 2.54340 0.00000 0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 -0.00000 0.00000 0.00000 2.04470 R28 2.74416 -0.00000 0.00000 0.00000 0.00000 2.74417 R29 2.54469 -0.00000 -0.00000 0.00000 -0.00000 2.54469 R30 2.05629 0.00000 -0.00000 0.00000 0.00000 2.05629 R31 2.51805 0.00000 -0.00000 0.00000 0.00000 2.51805 R32 2.79109 -0.00000 0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R34 2.58372 0.00000 0.00000 -0.00000 0.00000 2.58372 R35 2.04100 0.00000 -0.00000 0.00000 0.00000 2.04100 R36 2.78884 0.00000 -0.00000 0.00000 0.00000 2.78884 R37 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 -0.00000 0.00000 0.00000 2.61822 R40 2.04945 0.00000 -0.00000 0.00000 0.00000 2.04945 R41 2.64438 -0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64334 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 0.00000 -0.00000 0.00000 0.00000 2.71321 R45 2.61928 0.00000 -0.00000 0.00000 0.00000 2.61928 R46 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 R47 2.04733 0.00000 -0.00000 0.00000 0.00000 2.04733 A1 1.55291 -0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86620 -0.00000 -0.00000 0.00000 -0.00000 1.86620 A3 1.79354 0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 -0.00000 -0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 0.00000 -0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 -0.00000 -0.00000 0.00000 0.00000 2.00206 A10 2.15754 0.00000 0.00000 -0.00000 -0.00000 2.15754 A11 2.12358 0.00000 -0.00000 0.00000 0.00000 2.12358 A12 1.92772 -0.00000 -0.00000 0.00000 0.00000 1.92772 A13 2.21126 -0.00000 -0.00000 -0.00000 -0.00000 2.21126 A14 2.14419 0.00000 0.00000 -0.00000 -0.00000 2.14419 A15 1.92756 0.00000 0.00000 0.00000 0.00000 1.92757 A16 1.88721 -0.00000 -0.00000 -0.00000 -0.00000 1.88721 A17 1.90441 -0.00000 0.00000 -0.00000 -0.00000 1.90440 A18 1.95828 -0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 -0.00000 -0.00000 0.00000 0.00000 1.87749 A20 1.90840 0.00000 -0.00000 0.00000 0.00000 1.90840 A21 1.97400 -0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01216 -0.00000 0.00000 -0.00000 -0.00000 2.01216 A23 2.00480 -0.00000 -0.00000 -0.00000 -0.00000 2.00480 A24 2.11732 0.00000 0.00000 0.00000 0.00000 2.11732 A25 2.10779 0.00000 -0.00000 0.00000 -0.00000 2.10778 A26 2.03243 0.00000 -0.00000 0.00001 0.00001 2.03244 A27 2.16533 0.00000 0.00000 0.00000 0.00000 2.16533 A28 1.94476 -0.00000 -0.00000 -0.00000 -0.00000 1.94476 A29 2.07637 -0.00000 -0.00000 -0.00000 -0.00000 2.07637 A30 2.09344 0.00000 0.00000 -0.00001 -0.00001 2.09344 A31 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10028 A32 2.08071 -0.00000 -0.00000 -0.00000 -0.00000 2.08071 A33 2.10207 0.00000 -0.00000 0.00000 0.00000 2.10207 A34 2.11110 -0.00000 0.00000 -0.00000 -0.00000 2.11110 A35 2.07641 -0.00000 -0.00000 0.00000 0.00000 2.07641 A36 2.07951 0.00000 0.00000 -0.00000 -0.00000 2.07951 A37 2.02341 0.00000 -0.00000 0.00000 0.00000 2.02341 A38 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 A39 2.17383 -0.00000 0.00000 -0.00000 -0.00000 2.17383 A40 2.14726 -0.00000 0.00000 -0.00000 -0.00000 2.14726 A41 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 A42 2.12385 -0.00000 0.00000 -0.00000 -0.00000 2.12385 A43 2.08623 -0.00000 -0.00000 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2.10103 -0.00000 -0.00000 0.00000 0.00000 2.10103 A63 2.07403 0.00000 -0.00000 -0.00000 -0.00000 2.07403 A64 2.08966 0.00000 0.00000 0.00000 0.00000 2.08966 A65 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A66 2.09294 -0.00000 -0.00000 0.00000 0.00000 2.09294 A67 2.09467 -0.00000 -0.00000 0.00000 -0.00000 2.09467 A68 2.09316 -0.00000 0.00000 -0.00000 -0.00000 2.09316 A69 2.09535 0.00000 0.00000 0.00000 0.00000 2.09535 A70 2.09046 0.00000 0.00000 -0.00000 -0.00000 2.09046 A71 2.09260 -0.00000 -0.00000 0.00000 0.00000 2.09260 A72 2.10013 -0.00000 -0.00000 0.00000 0.00000 2.10013 A73 2.10722 -0.00000 -0.00000 0.00000 0.00000 2.10722 A74 2.07744 0.00000 0.00000 -0.00000 -0.00000 2.07744 A75 2.09852 0.00000 0.00000 0.00000 0.00000 2.09852 A76 3.14095 0.00000 -0.00000 0.00000 0.00000 3.14095 A77 3.14169 -0.00000 -0.00000 -0.00001 -0.00001 3.14168 D1 0.00885 0.00000 0.00000 0.00000 0.00000 0.00886 D2 3.13650 0.00000 -0.00000 0.00001 0.00001 3.13651 D3 -0.00978 -0.00000 -0.00000 -0.00000 -0.00000 -0.00978 D4 3.12067 -0.00000 -0.00000 0.00000 0.00000 3.12067 D5 -0.84427 -0.00000 -0.00000 -0.00001 -0.00001 -0.84428 D6 1.69930 0.00000 0.00000 -0.00001 -0.00001 1.69929 D7 2.92279 -0.00000 0.00000 -0.00001 -0.00001 2.92279 D8 -0.00842 0.00000 0.00000 0.00001 0.00001 -0.00841 D9 3.13384 0.00000 0.00000 0.00000 0.00000 3.13385 D10 0.00782 -0.00000 -0.00000 -0.00001 -0.00001 0.00781 D11 -3.12800 0.00000 -0.00000 0.00000 0.00000 -3.12800 D12 -0.00018 -0.00000 -0.00000 -0.00001 -0.00001 -0.00019 D13 3.12077 -0.00000 -0.00000 0.00001 0.00001 3.12077 D14 0.00544 -0.00000 -0.00000 -0.00000 -0.00000 0.00544 D15 -3.13680 0.00000 0.00000 0.00000 0.00000 -3.13680 D16 -0.00510 0.00000 0.00000 0.00001 0.00001 -0.00509 D17 3.13099 0.00000 0.00000 -0.00000 0.00000 3.13099 D18 -3.12316 0.00000 0.00000 -0.00000 -0.00000 -3.12316 D19 0.01293 -0.00000 0.00000 -0.00001 -0.00001 0.01291 D20 -0.84889 -0.00000 0.00000 0.00001 0.00001 -0.84888 D21 -2.99768 -0.00000 0.00000 0.00001 0.00001 -2.99767 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0.00002 0.00002 -2.01163 D59 -0.21402 0.00000 -0.00000 0.00001 0.00001 -0.21401 D60 -2.55878 0.00000 -0.00000 0.00001 0.00001 -2.55877 D61 2.28536 -0.00000 0.00000 -0.00001 -0.00001 2.28536 D62 -0.05940 -0.00000 -0.00000 -0.00001 -0.00001 -0.05941 D63 3.13515 0.00000 -0.00000 0.00000 0.00000 3.13515 D64 -0.20060 0.00000 -0.00000 0.00000 0.00000 -0.20060 D65 -0.02372 -0.00000 -0.00000 0.00000 0.00000 -0.02372 D66 2.92372 -0.00000 -0.00000 0.00000 0.00000 2.92372 D67 -2.82753 0.00000 0.00000 0.00000 0.00000 -2.82753 D68 0.50822 0.00000 0.00000 0.00000 0.00000 0.50822 D69 0.50432 0.00000 -0.00000 0.00000 0.00000 0.50432 D70 -2.44311 0.00000 -0.00000 0.00000 0.00000 -2.44311 D71 -0.26954 0.00000 0.00000 -0.00000 -0.00000 -0.26954 D72 2.66466 0.00000 0.00000 -0.00000 -0.00000 2.66465 D73 2.75023 0.00000 -0.00000 -0.00000 -0.00000 2.75023 D74 -0.25929 0.00000 -0.00000 -0.00000 -0.00000 -0.25929 D75 -0.08360 -0.00000 0.00000 -0.00002 -0.00002 -0.08362 D76 3.04330 -0.00000 0.00000 -0.00002 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-0.00000 -0.00710 D95 -0.00717 0.00000 0.00000 0.00000 0.00000 -0.00717 D96 3.13520 -0.00000 -0.00000 -0.00000 -0.00000 3.13520 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12397 -0.00000 0.00000 -0.00000 -0.00000 3.12397 D100 -0.01126 0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 0.00000 -0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13371 -0.00000 -0.00000 0.00000 0.00000 3.13371 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 0.00000 -0.00000 0.00000 0.00000 0.00342 D106 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00099 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.834090D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.676052 5.266825 7.282263 2 9 0 -1.112136 8.030619 3.892355 3 9 0 3.895898 9.709994 3.958715 4 8 0 3.114763 5.646227 4.846696 5 1 0 3.306542 5.419896 3.914975 6 7 0 5.274091 7.430741 0.934959 7 7 0 4.410484 6.014530 2.459401 8 7 0 4.980434 7.078957 3.073756 9 7 0 2.050537 7.512673 8.466836 10 7 0 -0.484252 9.387412 15.401858 11 6 0 4.610223 6.276186 1.179738 12 6 0 5.484040 7.909613 2.148396 13 6 0 4.949460 7.185154 4.522112 14 6 0 3.544692 6.939803 5.041672 15 6 0 2.434325 8.036706 4.932863 16 6 0 1.071789 7.565202 4.585969 17 6 0 0.122034 8.444061 4.215778 18 6 0 0.362438 9.864352 4.399402 19 6 0 1.650023 10.255202 4.347666 20 6 0 2.671524 9.404771 4.441697 21 6 0 3.085534 7.562549 6.293820 22 6 0 2.306355 6.890279 7.353255 23 6 0 1.026474 5.483183 8.854820 24 6 0 1.324914 6.728182 9.334691 25 6 0 0.937759 7.281965 10.646710 26 6 0 0.400343 6.469938 11.652715 27 6 0 0.030891 7.006671 12.875434 28 6 0 0.201075 8.375268 13.112397 29 6 0 0.743936 9.195429 12.117783 30 6 0 1.108046 8.648369 10.897403 31 6 0 -0.177981 8.935577 14.378809 32 1 0 4.264314 5.609178 0.403757 33 1 0 5.980247 8.834813 2.399870 34 1 0 0.846366 6.508842 4.649471 35 1 0 -0.458750 10.489140 4.744865 36 1 0 3.720750 8.339999 6.705876 37 1 0 0.459477 4.694639 9.327281 38 1 0 0.277501 5.404663 11.490564 39 1 0 -0.383163 6.371247 13.649992 40 1 0 0.876430 10.255198 12.304014 41 1 0 1.529382 9.276647 10.121836 42 1 0 5.323221 8.167810 4.797185 43 1 0 5.598917 6.417480 4.951345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186909 0.000000 3 F 5.976240 5.282529 0.000000 4 O 2.854089 4.945986 4.232361 0.000000 5 H 3.744403 5.132359 4.330611 0.977807 0.000000 6 N 7.610301 7.063282 4.029580 4.811327 4.098200 7 N 5.594299 6.051223 4.021093 2.741116 1.921191 8 N 5.649274 6.220545 2.980222 2.945634 2.502409 9 N 2.566572 5.585395 5.343850 4.209705 5.164950 10 N 9.358097 11.606195 12.257051 11.762688 12.730270 11 C 6.846092 6.571281 4.474819 4.009966 3.148705 12 C 6.916769 6.823898 3.006796 4.244669 3.749799 13 C 4.691868 6.152590 2.793246 2.416560 2.486751 14 C 3.363171 4.919030 2.995012 1.377024 1.906903 15 C 3.710378 3.695954 2.425912 2.486928 2.940162 16 C 3.594117 2.338214 3.601273 2.814993 3.169651 17 C 4.681147 1.341161 3.988824 4.145161 4.401948 18 C 5.583344 2.407082 3.564179 5.056476 5.353093 19 C 5.787612 3.575696 2.343607 4.861805 5.129470 20 C 5.116872 4.062777 1.351119 3.806198 4.069388 21 C 2.869496 4.858658 3.274283 2.401523 3.209160 22 C 1.742965 4.996427 4.690452 2.912736 3.870939 23 C 1.715138 5.974038 7.076112 4.522455 5.441027 24 C 2.543880 6.103653 6.663503 4.951393 5.917076 25 C 3.990661 7.098159 7.705530 6.407430 7.375276 26 C 4.709115 8.058939 9.050663 7.373498 8.331938 27 C 6.084175 9.113215 10.087324 8.707567 9.671482 28 C 6.769671 9.319468 9.961080 9.179274 10.147449 29 C 6.299606 8.512311 8.761851 8.431273 9.386568 30 C 4.982642 7.374382 7.552785 7.046335 8.000670 31 C 8.201107 10.566802 11.214926 10.607694 11.575566 32 H 7.357319 6.851271 5.439682 4.589394 3.644421 33 H 7.422560 7.292197 2.745988 4.936095 4.594116 34 H 3.026975 2.593215 4.474837 2.434878 2.788863 35 H 6.186141 2.682911 4.493112 6.019483 6.368938 36 H 3.735963 5.600750 3.074809 3.328690 4.060505 37 H 2.447356 6.567888 8.110751 5.294498 6.158314 38 H 4.436749 8.158402 9.399863 7.228375 8.158729 39 H 6.782927 9.924535 11.107586 9.500483 10.454164 40 H 7.123289 8.925197 8.891482 9.047892 9.983064 41 H 4.915625 6.880162 6.616060 6.597006 7.520502 42 H 5.281399 6.500105 2.262435 3.352330 3.520841 43 H 4.705960 6.982974 3.837478 2.603230 2.706330 6 7 8 9 10 6 N 0.000000 7 N 2.252863 0.000000 8 N 2.187336 1.354725 0.000000 9 N 8.193119 6.625939 6.152863 0.000000 10 N 15.693255 14.242260 13.681150 7.618026 0.000000 11 C 1.354117 1.321324 2.090168 7.821937 15.424076 12 C 1.321297 2.200133 1.341603 7.202028 14.610225 13 C 3.610175 2.432208 1.452574 4.906310 12.358966 14 C 4.482960 2.876430 2.439962 3.780533 11.382295 15 C 4.941123 3.756649 3.294880 3.593170 10.951820 16 C 5.568419 4.251324 4.219090 4.002729 11.078140 17 C 6.191469 5.232426 5.174145 4.760053 11.242148 18 C 6.484533 5.913663 5.553526 4.992403 11.045288 19 C 5.723463 5.400832 4.775251 4.964820 11.291738 20 C 4.792428 4.295022 3.551301 4.490813 11.405453 21 C 5.790039 4.342191 3.767402 2.407427 9.951374 22 C 7.091832 5.398528 5.049793 1.301107 8.877115 23 C 9.195620 7.255014 7.183383 2.306093 7.771037 24 C 9.308334 7.569654 7.258456 1.376636 6.866957 25 C 10.636918 8.983220 8.586854 2.458323 5.391331 26 C 11.812995 10.040201 9.744058 3.736343 4.832209 27 C 13.047832 11.342792 10.980715 4.875525 3.509433 28 C 13.225643 11.695236 11.193615 5.074034 2.595330 29 C 12.193932 10.809534 10.208907 4.227089 3.511474 30 C 10.866869 9.436265 8.869493 2.843545 4.834430 31 C 14.585154 13.101863 12.564255 6.476292 1.159563 32 H 2.149398 2.100320 3.130810 8.575392 16.179214 33 H 2.148496 3.228265 2.129971 7.348385 14.530892 34 H 5.852542 4.212326 4.460766 4.126740 11.210287 35 H 7.532241 6.996779 6.633752 5.385995 10.713820 36 H 6.045089 4.890408 4.045902 2.564189 9.715926 37 H 10.054742 8.032456 8.076546 3.348605 7.733901 38 H 11.852920 9.950648 9.785883 4.090268 5.633896 39 H 13.957046 12.179312 11.879638 5.838738 3.489485 40 H 12.512889 11.286682 10.589099 4.860442 3.493014 41 H 10.091032 8.812211 8.149542 2.474314 5.652046 42 H 3.932235 3.306802 2.067198 4.960445 12.152089 43 H 4.154945 2.790077 2.084566 5.113622 12.451453 11 12 13 14 15 11 C 0.000000 12 C 2.090439 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060822 3.615612 1.517733 0.000000 15 C 4.681870 4.131607 2.686962 1.564593 0.000000 16 C 5.077842 5.052558 3.896774 2.591146 1.482955 17 C 5.836186 5.771553 4.998273 3.828770 2.454962 18 C 6.425329 5.926116 5.313561 4.369466 2.813820 19 C 5.884822 5.003826 4.510202 3.881145 2.424729 20 C 4.918026 3.924918 3.181534 2.682994 1.472790 21 C 5.489376 4.801857 2.599153 1.471908 1.581488 22 C 6.617948 6.182822 3.884370 2.622851 2.681226 23 C 8.507585 8.410326 6.087601 4.796171 4.887154 24 C 8.803455 8.386713 6.042108 4.837583 4.724312 25 C 10.204026 9.658363 7.322146 6.191093 5.954611 26 C 11.289104 10.874223 8.488315 7.335775 7.193626 27 C 12.581463 12.067373 9.695472 8.585983 8.361932 28 C 12.893219 12.179323 9.887191 8.853075 8.485683 29 C 11.962900 11.113532 8.911894 7.937470 7.471488 30 C 10.598373 9.810210 7.585631 6.568564 6.140757 31 C 14.290372 13.516438 11.247627 10.248099 9.841647 32 H 1.080138 3.134245 4.462507 4.878388 5.454773 33 H 3.148373 1.079562 2.878855 4.062279 4.430191 34 H 5.124432 5.452116 4.160409 2.760528 2.221778 35 H 7.493571 6.979425 6.341504 5.358491 3.797322 36 H 5.965625 4.905614 2.759025 2.181999 2.211436 37 H 9.279679 9.333739 7.032230 5.738097 5.863476 38 H 11.218073 10.984486 8.576519 7.390494 7.388030 39 H 13.433175 13.002976 10.602713 9.479161 9.311302 40 H 12.390450 11.395983 9.304447 8.417427 7.853828 41 H 9.922473 9.004658 6.886812 5.943936 5.411268 42 H 4.143975 2.666198 1.086727 2.175072 2.895051 43 H 3.901602 3.177449 1.093324 2.121514 3.554839 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452150 0.000000 19 C 2.761746 2.373263 1.346593 0.000000 20 C 2.442126 2.733845 2.354757 1.332494 0.000000 21 C 2.640442 3.725273 4.037619 3.619198 2.644910 22 C 3.104440 4.126652 4.620516 4.559281 3.864348 23 C 4.749731 5.577232 6.283815 6.593589 6.128678 24 C 4.828565 5.531224 5.926129 6.116861 5.737497 25 C 6.068837 6.585801 6.784436 7.001815 6.783394 26 C 7.182572 7.699522 8.008372 8.321878 8.109888 27 C 8.373211 8.778613 8.950943 9.268083 9.157060 28 C 8.608969 8.897237 8.840797 9.080425 9.074362 29 C 7.713194 7.961972 7.756700 7.894227 7.917178 30 C 6.403809 6.757076 6.652711 6.765701 6.685263 31 C 9.966924 10.179332 10.037093 10.281383 10.348237 32 H 5.613300 6.302900 7.021134 6.631326 5.766148 33 H 5.521222 6.145638 6.051269 4.956033 3.929575 34 H 1.082010 2.111355 3.399437 3.843458 3.429400 35 H 3.304120 2.190797 1.088143 2.158567 3.326617 36 H 3.480131 4.377462 4.349911 3.676556 2.713138 37 H 5.576298 6.348189 7.142782 7.558692 7.137747 38 H 7.278205 7.885723 8.377387 8.742570 8.450961 39 H 9.257373 9.672445 9.916205 10.283590 10.164944 40 H 8.175724 8.322794 7.930941 7.993867 8.109353 41 H 5.812423 6.128242 5.869702 5.857744 5.795246 42 H 4.299118 5.240868 5.257932 4.248725 2.947531 43 H 4.684619 5.885945 6.293352 5.539523 4.213464 21 22 23 24 25 21 C 0.000000 22 C 1.476980 0.000000 23 C 3.888728 2.423368 0.000000 24 C 3.611488 2.217113 1.367248 0.000000 25 C 4.862028 3.587941 2.540543 1.475791 0.000000 26 C 6.092766 4.721750 3.032151 2.508935 1.400089 27 C 7.277189 5.973755 4.413337 3.780068 2.421860 28 C 7.448061 6.309130 5.212716 4.271647 2.796002 29 C 6.485979 5.518659 4.950508 3.764365 2.421356 30 C 5.126640 4.133741 3.767918 2.485200 1.399609 31 C 8.826255 7.727456 6.624514 5.707399 4.231769 32 H 6.316488 7.332826 9.050964 9.468570 10.898728 33 H 5.016061 6.466430 8.799981 8.614045 9.790220 34 H 2.971205 3.096370 4.332363 4.714701 6.047557 35 H 4.850376 5.234625 6.645090 6.196189 6.860611 36 H 1.085227 2.126335 4.476436 3.904952 4.939094 37 H 4.931832 3.482610 1.080049 2.210053 2.943451 38 H 6.288694 4.841552 2.741218 2.737986 2.161549 39 H 8.219752 6.866717 5.076359 4.654756 3.404989 40 H 6.946433 6.154460 5.889956 4.632262 3.404487 41 H 4.473639 3.736774 4.030957 2.675084 2.145755 42 H 2.759258 4.155366 6.491045 6.216748 7.364370 43 H 3.070915 4.102887 6.084182 6.130038 7.410190 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411825 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925193 13.244530 13.626104 12.746476 11.371689 33 H 11.060882 12.185007 12.180651 11.044765 9.796999 34 H 7.017540 8.281262 8.690286 7.937501 6.609290 35 H 8.038060 8.858526 8.655600 7.581560 6.610371 36 H 6.244473 7.311380 7.309780 6.235537 4.948759 37 H 2.926230 4.256591 5.285916 5.303294 4.303244 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147729 1.084041 2.155561 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390565 3.870474 3.394163 2.146468 1.083403 42 H 8.609053 9.727030 9.768428 8.695804 7.430431 43 H 8.481526 9.702642 9.978598 9.090967 7.778201 31 32 33 34 35 31 C 0.000000 32 H 15.036655 0.000000 33 H 13.469555 4.163365 0.000000 34 H 10.079600 5.524297 6.068574 0.000000 35 H 9.762441 8.060185 7.049573 4.189893 0.000000 36 H 8.627208 6.889814 4.887930 3.980455 5.092404 37 H 6.626450 9.743841 9.777984 5.032188 7.444321 38 H 4.584406 11.783624 11.266231 6.952940 8.479294 39 H 2.673773 14.058540 13.157789 9.085156 9.811424 40 H 2.675436 13.216632 11.232031 8.522213 7.679724 41 H 4.599264 10.741100 8.923799 6.170416 5.859575 42 H 11.075207 5.193273 2.573654 4.776634 6.230770 43 H 11.339773 4.807813 3.535383 4.763006 7.301806 36 37 38 39 40 36 H 0.000000 37 H 5.549443 0.000000 38 H 6.585241 2.284085 0.000000 39 H 8.302942 4.712419 2.456398 0.000000 40 H 6.564853 6.320965 4.954605 4.299222 0.000000 41 H 4.165116 4.771877 4.293353 4.954500 2.479074 42 H 2.498132 7.499380 8.825848 10.684693 8.971266 43 H 3.209668 6.966408 8.491446 10.557173 9.544197 41 42 43 41 H 0.000000 42 H 6.631338 0.000000 43 H 7.174255 1.778603 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): 0.3240895 0.0641937 0.0618322 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 2862.2142736329 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 = 2862.1801814085 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000005 -0.000011 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2677. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1800 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2677. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3331 1227. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 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 0.000001339 0.000000271 0.000000053 2 9 -0.000000372 -0.000001788 -0.000000143 3 9 -0.000001190 0.000000533 0.000000106 4 8 0.000000673 0.000000531 0.000001023 5 1 0.000001355 0.000000654 -0.000000826 6 7 -0.000000010 0.000000545 0.000000948 7 7 0.000001013 0.000000850 0.000000093 8 7 0.000000034 0.000000820 -0.000000214 9 7 0.000000083 -0.000000225 -0.000000085 10 7 -0.000000714 -0.000001139 -0.000000333 11 6 0.000000054 0.000001149 -0.000000648 12 6 -0.000000278 0.000002675 0.000000386 13 6 0.000000162 0.000001157 0.000000145 14 6 0.000001364 0.000001082 -0.000000644 15 6 -0.000001259 -0.000000267 0.000000084 16 6 0.000000404 -0.000001116 0.000000072 17 6 -0.000000425 -0.000000308 0.000000162 18 6 -0.000001212 -0.000001817 -0.000000188 19 6 -0.000001534 -0.000000516 0.000000031 20 6 -0.000000272 0.000000557 -0.000000436 21 6 -0.000000198 0.000000397 0.000000129 22 6 0.000000412 -0.000000109 -0.000000131 23 6 0.000000908 -0.000000640 0.000000511 24 6 0.000000407 -0.000000275 -0.000000106 25 6 0.000000229 -0.000000683 0.000000124 26 6 0.000000541 -0.000000563 0.000000370 27 6 0.000000622 -0.000001338 -0.000000469 28 6 -0.000000310 -0.000000467 0.000000015 29 6 -0.000000808 -0.000000841 -0.000000458 30 6 -0.000000477 -0.000000027 0.000000056 31 6 -0.000000792 -0.000000730 0.000000488 32 1 0.000000940 0.000000748 -0.000000032 33 1 -0.000000698 0.000001993 -0.000000282 34 1 0.000000477 -0.000000672 0.000000167 35 1 -0.000001588 -0.000001201 -0.000000180 36 1 -0.000000352 0.000000857 -0.000000170 37 1 0.000001508 -0.000000848 0.000000152 38 1 0.000001256 -0.000000872 0.000000127 39 1 0.000000713 -0.000001125 0.000000234 40 1 -0.000001387 -0.000000271 -0.000000079 41 1 -0.000000921 -0.000000182 -0.000000045 42 1 -0.000000296 0.000001562 -0.000000131 43 1 0.000000599 0.000001641 0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002675 RMS 0.000000784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001545 RMS 0.000000252 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= -2.91D-11 DEPred=-5.83D-11 R= 4.99D-01 Trust test= 4.99D-01 RLast= 1.17D-04 DXMaxT set to 2.06D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00177 0.00397 0.00552 0.01047 0.01230 Eigenvalues --- 0.01376 0.01523 0.01562 0.01691 0.01790 Eigenvalues --- 0.01864 0.01889 0.01913 0.02075 0.02091 Eigenvalues --- 0.02102 0.02147 0.02156 0.02177 0.02190 Eigenvalues --- 0.02210 0.02212 0.02218 0.02244 0.02363 Eigenvalues --- 0.02415 0.02437 0.02516 0.02521 0.02617 Eigenvalues --- 0.02813 0.03436 0.03909 0.05093 0.05322 Eigenvalues --- 0.05533 0.05888 0.06356 0.06736 0.07158 Eigenvalues --- 0.08146 0.08554 0.09243 0.10269 0.12122 Eigenvalues --- 0.12985 0.15245 0.15803 0.15889 0.15967 Eigenvalues --- 0.15996 0.16002 0.16005 0.16010 0.16150 Eigenvalues --- 0.16470 0.17314 0.18421 0.19835 0.20672 Eigenvalues --- 0.22010 0.22662 0.22751 0.22937 0.23769 Eigenvalues --- 0.23923 0.24327 0.24418 0.24587 0.24980 Eigenvalues --- 0.24996 0.25088 0.25775 0.25966 0.28167 Eigenvalues --- 0.29323 0.30076 0.30735 0.31225 0.32541 Eigenvalues --- 0.33283 0.34305 0.34649 0.34845 0.35047 Eigenvalues --- 0.35098 0.35139 0.35293 0.35385 0.35405 Eigenvalues --- 0.35437 0.35546 0.35709 0.35764 0.35967 Eigenvalues --- 0.36069 0.36211 0.37599 0.40009 0.41774 Eigenvalues --- 0.42479 0.42595 0.44211 0.45809 0.46260 Eigenvalues --- 0.46634 0.47568 0.48199 0.48828 0.50035 Eigenvalues --- 0.50235 0.51025 0.52028 0.52844 0.53406 Eigenvalues --- 0.55060 0.56673 0.56859 0.58164 0.61007 Eigenvalues --- 0.64381 0.67474 1.28468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-5.17069865D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76823859D-03 Quartic linear search produced a step of -0.32742. Iteration 1 RMS(Cart)= 0.00003433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 -0.00000 -0.00000 0.00000 0.00000 3.29373 R2 3.24114 0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 0.00000 -0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 -0.00000 0.00000 0.00000 2.55891 R8 2.49689 -0.00000 -0.00000 0.00000 0.00000 2.49689 R9 2.56006 0.00000 0.00000 -0.00000 0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 -0.00000 0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 -0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 -0.00000 -0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.95665 -0.00000 0.00000 -0.00000 -0.00000 2.95665 R22 2.78150 0.00000 -0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 -0.00000 -0.00000 -0.00000 -0.00000 2.80238 R24 2.78317 0.00000 -0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 0.00000 -0.00000 0.00001 0.00001 2.98859 R26 2.54340 0.00000 0.00000 -0.00000 0.00000 2.54340 R27 2.04470 -0.00000 -0.00000 0.00000 0.00000 2.04470 R28 2.74417 -0.00000 -0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 -0.00000 0.00000 0.00000 0.00000 2.54470 R30 2.05629 0.00000 -0.00000 0.00000 0.00000 2.05629 R31 2.51805 -0.00000 -0.00000 0.00000 0.00000 2.51805 R32 2.79109 0.00000 0.00000 -0.00000 -0.00000 2.79108 R33 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R34 2.58372 -0.00000 -0.00000 0.00000 0.00000 2.58372 R35 2.04100 0.00000 -0.00000 0.00000 0.00000 2.04100 R36 2.78884 -0.00000 -0.00000 0.00000 0.00000 2.78884 R37 2.64578 0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 -0.00000 -0.00000 0.00000 0.00000 2.61822 R40 2.04945 0.00000 -0.00000 0.00000 0.00000 2.04946 R41 2.64438 0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 R43 2.64333 0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 0.00000 -0.00000 0.00000 0.00000 2.71321 R45 2.61928 -0.00000 -0.00000 0.00000 0.00000 2.61928 R46 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R47 2.04733 -0.00000 -0.00000 0.00000 0.00000 2.04734 A1 1.55291 0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86620 -0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 0.00000 -0.00000 0.00000 0.00000 1.79261 A5 1.90881 0.00000 0.00000 -0.00000 0.00000 1.90881 A6 2.09514 -0.00000 -0.00000 0.00000 -0.00000 2.09514 A7 2.27901 -0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 -0.00000 -0.00000 0.00000 0.00000 2.00206 A10 2.15754 0.00000 0.00000 -0.00000 -0.00000 2.15754 A11 2.12358 0.00000 -0.00000 0.00000 0.00000 2.12359 A12 1.92772 -0.00000 -0.00000 0.00000 0.00000 1.92772 A13 2.21126 0.00000 0.00000 -0.00000 -0.00000 2.21125 A14 2.14419 0.00000 0.00000 -0.00000 0.00000 2.14419 A15 1.92757 -0.00000 -0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90440 0.00000 0.00000 -0.00000 -0.00000 1.90440 A18 1.95828 0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 0.00000 -0.00000 0.00000 0.00000 1.87749 A20 1.90840 -0.00000 -0.00000 0.00000 0.00000 1.90840 A21 1.97400 -0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01216 0.00000 0.00000 -0.00000 -0.00000 2.01216 A23 2.00480 0.00000 0.00000 -0.00001 -0.00001 2.00479 A24 2.11732 -0.00000 -0.00000 0.00000 0.00000 2.11732 A25 2.10778 0.00000 0.00000 0.00001 0.00001 2.10779 A26 2.03244 0.00000 -0.00000 0.00001 0.00001 2.03244 A27 2.16533 -0.00000 -0.00000 0.00000 0.00000 2.16533 A28 1.94476 0.00000 0.00000 0.00000 0.00000 1.94476 A29 2.07637 0.00000 0.00000 0.00000 0.00000 2.07637 A30 2.09344 -0.00000 0.00000 -0.00002 -0.00001 2.09342 A31 2.10028 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A32 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 A33 2.10207 0.00000 -0.00000 0.00000 0.00000 2.10207 A34 2.11110 0.00000 0.00000 -0.00000 -0.00000 2.11110 A35 2.07641 -0.00000 -0.00000 0.00000 0.00000 2.07641 A36 2.07951 0.00000 0.00000 0.00000 0.00000 2.07951 A37 2.02341 0.00000 -0.00000 0.00001 0.00001 2.02342 A38 2.06780 0.00000 -0.00000 -0.00000 -0.00000 2.06780 A39 2.17383 -0.00000 0.00000 -0.00001 -0.00000 2.17382 A40 2.14726 0.00000 0.00000 -0.00001 -0.00001 2.14724 A41 2.06576 -0.00000 -0.00000 -0.00000 -0.00000 2.06576 A42 2.12385 0.00000 0.00000 -0.00000 -0.00000 2.12385 A43 2.08623 -0.00000 0.00000 0.00001 0.00001 2.08624 A44 2.19222 0.00000 -0.00000 -0.00000 -0.00000 2.19222 A45 2.03031 -0.00000 -0.00000 0.00000 0.00000 2.03031 A46 2.13709 0.00000 -0.00000 0.00001 0.00001 2.13710 A47 1.93155 -0.00000 0.00000 -0.00001 -0.00001 1.93154 A48 1.94176 0.00000 -0.00000 0.00000 0.00000 1.94176 A49 1.99250 -0.00000 -0.00000 0.00000 0.00000 1.99250 A50 2.19631 0.00000 -0.00000 0.00000 0.00000 2.19631 A51 2.09429 0.00000 0.00000 -0.00000 -0.00000 2.09429 A52 1.93264 -0.00000 -0.00000 0.00000 0.00000 1.93264 A53 2.10343 0.00000 0.00000 -0.00000 -0.00000 2.10343 A54 2.24705 0.00000 -0.00000 -0.00000 -0.00000 2.24705 A55 1.99621 0.00000 0.00000 -0.00000 -0.00000 1.99621 A56 2.07704 0.00000 -0.00000 0.00000 0.00000 2.07704 A57 2.20988 -0.00000 -0.00000 0.00000 -0.00000 2.20988 A58 2.11982 -0.00000 -0.00000 -0.00000 -0.00000 2.11982 A59 2.08709 -0.00000 -0.00000 0.00000 0.00000 2.08709 A60 2.07627 0.00000 0.00000 0.00000 0.00000 2.07627 A61 2.10805 0.00000 -0.00000 -0.00000 -0.00000 2.10805 A62 2.10103 -0.00000 -0.00000 -0.00000 -0.00000 2.10103 A63 2.07403 -0.00000 0.00000 0.00000 0.00000 2.07403 A64 2.08966 0.00000 -0.00000 0.00000 0.00000 2.08966 A65 2.10057 0.00000 0.00000 -0.00000 -0.00000 2.10057 A66 2.09294 -0.00000 -0.00000 -0.00000 -0.00000 2.09294 A67 2.09467 -0.00000 0.00000 0.00000 0.00000 2.09467 A68 2.09316 0.00000 0.00000 -0.00000 -0.00000 2.09316 A69 2.09535 0.00000 -0.00000 0.00000 0.00000 2.09535 A70 2.09046 0.00000 0.00000 -0.00000 -0.00000 2.09046 A71 2.09260 -0.00000 -0.00000 -0.00000 -0.00000 2.09260 A72 2.10013 -0.00000 -0.00000 0.00000 0.00000 2.10013 A73 2.10722 -0.00000 -0.00000 0.00000 0.00000 2.10722 A74 2.07744 0.00000 0.00000 -0.00000 -0.00000 2.07744 A75 2.09852 0.00000 -0.00000 0.00000 0.00000 2.09852 A76 3.14095 0.00000 -0.00000 0.00000 0.00000 3.14096 A77 3.14168 0.00000 0.00000 -0.00000 0.00000 3.14169 D1 0.00886 -0.00000 -0.00000 -0.00000 -0.00000 0.00885 D2 3.13651 -0.00000 -0.00000 -0.00000 -0.00001 3.13650 D3 -0.00978 0.00000 0.00000 -0.00000 0.00000 -0.00978 D4 3.12067 0.00000 -0.00000 0.00000 0.00000 3.12067 D5 -0.84428 0.00000 0.00000 -0.00000 0.00000 -0.84428 D6 1.69929 -0.00000 0.00000 -0.00000 0.00000 1.69929 D7 2.92279 -0.00000 0.00000 0.00000 0.00000 2.92279 D8 -0.00841 -0.00000 -0.00000 0.00001 0.00000 -0.00840 D9 3.13385 -0.00000 -0.00000 0.00000 0.00000 3.13385 D10 0.00781 0.00000 0.00000 -0.00001 -0.00000 0.00781 D11 -3.12800 0.00000 -0.00000 0.00000 0.00000 -3.12800 D12 -0.00019 -0.00000 0.00000 -0.00001 -0.00000 -0.00019 D13 3.12077 -0.00000 -0.00000 -0.00000 -0.00000 3.12077 D14 0.00544 0.00000 0.00000 -0.00000 -0.00000 0.00544 D15 -3.13680 -0.00000 -0.00000 0.00000 0.00000 -3.13680 D16 -0.00509 -0.00000 -0.00000 0.00001 0.00000 -0.00508 D17 3.13099 -0.00000 -0.00000 -0.00000 -0.00000 3.13099 D18 -3.12316 0.00000 0.00000 0.00001 0.00001 -3.12316 D19 0.01291 0.00000 0.00000 -0.00001 -0.00000 0.01291 D20 -0.84888 -0.00000 -0.00000 -0.00002 -0.00002 -0.84890 D21 -2.99767 0.00000 -0.00000 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-0.00001 -0.00001 -0.03815 D40 -2.58609 0.00000 0.00000 -0.00003 -0.00002 -2.58611 D41 2.45223 -0.00000 -0.00000 -0.00001 -0.00001 2.45222 D42 -0.09572 -0.00000 0.00000 -0.00003 -0.00003 -0.09574 D43 0.07594 0.00000 0.00000 0.00001 0.00001 0.07594 D44 2.66617 0.00000 -0.00000 0.00001 0.00001 2.66618 D45 -2.38829 0.00000 -0.00000 0.00001 0.00001 -2.38828 D46 0.20195 -0.00000 -0.00000 0.00002 0.00002 0.20196 D47 -2.91369 0.00000 0.00001 -0.00001 -0.00001 -2.91370 D48 0.24497 0.00000 0.00001 -0.00002 -0.00001 0.24495 D49 -0.29317 0.00000 0.00000 0.00000 0.00001 -0.29316 D50 2.86549 -0.00000 0.00000 -0.00000 0.00000 2.86549 D51 2.25699 0.00000 0.00001 -0.00002 -0.00001 2.25698 D52 -0.86754 -0.00000 0.00001 -0.00002 -0.00001 -0.86755 D53 0.09160 -0.00000 -0.00001 0.00001 -0.00000 0.09160 D54 3.10551 -0.00000 -0.00001 0.00002 0.00001 3.10552 D55 -2.48191 -0.00000 -0.00000 -0.00002 -0.00002 -2.48192 D56 0.53200 -0.00000 -0.00000 -0.00001 -0.00001 0.53199 D57 1.25765 -0.00000 -0.00001 -0.00000 -0.00001 1.25764 D58 -2.01163 -0.00000 -0.00001 0.00001 -0.00000 -2.01163 D59 -0.21401 0.00000 -0.00000 0.00001 0.00001 -0.21400 D60 -2.55877 0.00000 -0.00000 0.00001 0.00001 -2.55876 D61 2.28536 0.00000 0.00000 -0.00000 -0.00000 2.28535 D62 -0.05941 0.00000 0.00000 -0.00000 -0.00000 -0.05941 D63 3.13515 -0.00000 -0.00000 0.00000 -0.00000 3.13515 D64 -0.20060 0.00000 -0.00000 0.00000 -0.00000 -0.20060 D65 -0.02372 -0.00000 -0.00000 0.00001 0.00000 -0.02371 D66 2.92372 0.00000 -0.00000 0.00001 0.00000 2.92373 D67 -2.82753 0.00000 -0.00000 -0.00000 -0.00000 -2.82753 D68 0.50822 0.00000 -0.00000 -0.00000 -0.00001 0.50822 D69 0.50432 -0.00000 -0.00000 -0.00000 -0.00000 0.50432 D70 -2.44311 -0.00000 -0.00000 -0.00001 -0.00001 -2.44312 D71 -0.26954 0.00000 0.00000 -0.00000 0.00000 -0.26954 D72 2.66465 0.00000 0.00000 0.00000 0.00001 2.66466 D73 2.75023 -0.00000 0.00000 0.00001 0.00002 2.75024 D74 -0.25929 0.00000 0.00000 0.00000 0.00001 -0.25929 D75 -0.08362 0.00000 0.00001 -0.00003 -0.00002 -0.08364 D76 3.04329 -0.00000 0.00000 -0.00003 -0.00003 3.04326 D77 1.24519 0.00000 0.00001 -0.00003 -0.00002 1.24517 D78 -1.91109 0.00000 0.00001 -0.00003 -0.00003 -1.91111 D79 -2.69725 0.00000 0.00001 -0.00004 -0.00003 -2.69728 D80 0.42966 0.00000 0.00001 -0.00004 -0.00003 0.42963 D81 0.00920 -0.00000 -0.00000 0.00000 -0.00000 0.00920 D82 3.13985 -0.00000 -0.00000 -0.00000 -0.00000 3.13985 D83 -3.12008 -0.00000 0.00000 -0.00000 0.00000 -3.12008 D84 0.01057 0.00000 0.00000 -0.00000 -0.00000 0.01057 D85 -2.95263 0.00000 0.00000 0.00004 0.00004 -2.95259 D86 0.18968 0.00000 0.00000 0.00004 0.00004 0.18972 D87 0.20035 0.00000 0.00000 0.00004 0.00004 0.20040 D88 -2.94051 0.00000 0.00000 0.00004 0.00004 -2.94047 D89 -3.13180 -0.00000 0.00000 0.00000 0.00000 -3.13180 D90 0.02285 0.00000 0.00000 0.00000 0.00000 0.02285 D91 0.00907 -0.00000 -0.00000 0.00000 0.00000 0.00907 D92 -3.11946 0.00000 0.00000 0.00000 0.00000 -3.11946 D93 3.13372 -0.00000 -0.00000 -0.00000 -0.00000 3.13372 D94 -0.00710 0.00000 0.00000 -0.00000 -0.00000 -0.00710 D95 -0.00717 -0.00000 -0.00000 -0.00000 -0.00000 -0.00717 D96 3.13520 0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12397 0.00000 0.00000 -0.00000 -0.00000 3.12397 D100 -0.01126 -0.00000 -0.00000 -0.00000 -0.00000 -0.01126 D101 -0.00155 -0.00000 -0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 -0.00000 0.00000 0.00000 -3.13956 D103 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D104 -0.00430 -0.00000 -0.00000 0.00000 0.00000 -0.00430 D105 0.00342 -0.00000 -0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 -0.00000 -0.00000 0.00000 0.00000 -3.13986 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00099 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 0.00000 -0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 -0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.251158D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.676004 5.266842 7.282247 2 9 0 -1.112126 8.030637 3.892284 3 9 0 3.895917 9.710001 3.958749 4 8 0 3.114752 5.646230 4.846707 5 1 0 3.306543 5.419888 3.914992 6 7 0 5.274090 7.430735 0.934976 7 7 0 4.410501 6.014514 2.459419 8 7 0 4.980437 7.078949 3.073774 9 7 0 2.050522 7.512679 8.466836 10 7 0 -0.484205 9.387390 15.401889 11 6 0 4.610238 6.276172 1.179756 12 6 0 5.484036 7.909608 2.148414 13 6 0 4.949457 7.185146 4.522129 14 6 0 3.544683 6.939807 5.041677 15 6 0 2.434318 8.036708 4.932843 16 6 0 1.071787 7.565210 4.585929 17 6 0 0.122041 8.444074 4.215726 18 6 0 0.362448 9.864362 4.399356 19 6 0 1.650034 10.255217 4.347644 20 6 0 2.671529 9.404776 4.441693 21 6 0 3.085510 7.562557 6.293817 22 6 0 2.306326 6.890290 7.353248 23 6 0 1.026441 5.483197 8.854810 24 6 0 1.324898 6.728189 9.334689 25 6 0 0.937757 7.281966 10.646715 26 6 0 0.400385 6.469927 11.652734 27 6 0 0.030946 7.006654 12.875461 28 6 0 0.201096 8.375257 13.112415 29 6 0 0.743912 9.195429 12.117786 30 6 0 1.108012 8.648375 10.897400 31 6 0 -0.177946 8.935559 14.378834 32 1 0 4.264338 5.609160 0.403774 33 1 0 5.980228 8.834816 2.399888 34 1 0 0.846359 6.508850 4.649423 35 1 0 -0.458745 10.489153 4.744802 36 1 0 3.720714 8.340018 6.705873 37 1 0 0.459438 4.694655 9.327270 38 1 0 0.277572 5.404647 11.490590 39 1 0 -0.383072 6.371221 13.650031 40 1 0 0.876380 10.255203 12.304010 41 1 0 1.529314 9.276661 10.121821 42 1 0 5.323223 8.167800 4.797204 43 1 0 5.598907 6.417467 4.951365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186914 0.000000 3 F 5.976229 5.282535 0.000000 4 O 2.854082 4.945990 4.232367 0.000000 5 H 3.744394 5.132364 4.330629 0.977807 0.000000 6 N 7.610289 7.063236 4.029593 4.811324 4.098200 7 N 5.594297 6.051220 4.021122 2.741121 1.921197 8 N 5.649270 6.220530 2.980236 2.945633 2.502409 9 N 2.566573 5.585440 5.343833 4.209697 5.164943 10 N 9.358098 11.606295 12.257038 11.762680 12.730265 11 C 6.846084 6.571256 4.474846 4.009967 3.148708 12 C 6.916759 6.823861 3.006801 4.244664 3.749798 13 C 4.691869 6.152589 2.793248 2.416559 2.486749 14 C 3.363172 4.919033 2.995008 1.377025 1.906904 15 C 3.710377 3.695952 2.425910 2.486926 2.940161 16 C 3.594120 2.338213 3.601277 2.814995 3.169652 17 C 4.681149 1.341161 3.988828 4.145165 4.401953 18 C 5.583340 2.407081 3.564178 5.056476 5.353097 19 C 5.787612 3.575701 2.343606 4.861813 5.129485 20 C 5.116866 4.062776 1.351120 3.806200 4.069397 21 C 2.869496 4.858663 3.274266 2.401519 3.209158 22 C 1.742965 4.996446 4.690437 2.912728 3.870932 23 C 1.715137 5.974076 7.076099 4.522446 5.441018 24 C 2.543881 6.103707 6.663488 4.951384 5.917067 25 C 3.990662 7.098230 7.705515 6.407421 7.375268 26 C 4.709116 8.059038 9.050648 7.373484 8.331925 27 C 6.084176 9.113321 10.087310 8.707554 9.671471 28 C 6.769672 9.319557 9.961066 9.179265 10.147443 29 C 6.299605 8.512374 8.761838 8.431268 9.386565 30 C 4.982641 7.374433 7.552771 7.046330 8.000668 31 C 8.201108 10.566897 11.214914 10.607686 11.575560 32 H 7.357312 6.851249 5.439714 4.589398 3.644427 33 H 7.422548 7.292149 2.745970 4.936088 4.594113 34 H 3.026988 2.593214 4.474841 2.434880 2.788858 35 H 6.186139 2.682908 4.493110 6.019483 6.368942 36 H 3.735968 5.600744 3.074774 3.328690 4.060506 37 H 2.447355 6.567927 8.110739 5.294490 6.158304 38 H 4.436751 8.158514 9.399847 7.228356 8.158712 39 H 6.782928 9.924657 11.107572 9.500468 10.454151 40 H 7.123289 8.925245 8.891469 9.047890 9.983065 41 H 4.915623 6.880183 6.616045 6.597005 7.520503 42 H 5.281401 6.500108 2.262431 3.352329 3.520840 43 H 4.705966 6.982974 3.837479 2.603225 2.706319 6 7 8 9 10 6 N 0.000000 7 N 2.252864 0.000000 8 N 2.187336 1.354726 0.000000 9 N 8.193108 6.625938 6.152856 0.000000 10 N 15.693248 14.242260 13.681142 7.618028 0.000000 11 C 1.354118 1.321324 2.090168 7.821932 15.424075 12 C 1.321297 2.200133 1.341603 7.202015 14.610213 13 C 3.610175 2.432207 1.452574 4.906303 12.358954 14 C 4.482952 2.876433 2.439958 3.780530 11.382292 15 C 4.941098 3.756647 3.294870 3.593189 10.951851 16 C 5.568383 4.251319 4.219077 4.002763 11.078196 17 C 6.191428 5.232425 5.174131 4.760091 11.242225 18 C 6.484496 5.913664 5.553514 4.992434 11.045363 19 C 5.723441 5.400846 4.775250 4.964841 11.291786 20 C 4.792413 4.295034 3.551300 4.490819 11.405475 21 C 5.790029 4.342194 3.767400 2.407425 9.951374 22 C 7.091820 5.398528 5.049788 1.301108 8.877116 23 C 9.195608 7.255012 7.183376 2.306092 7.771037 24 C 9.308323 7.569652 7.258448 1.376635 6.866958 25 C 10.636907 8.983219 8.586846 2.458323 5.391332 26 C 11.812979 10.040193 9.744041 3.736339 4.832210 27 C 13.047819 11.342785 10.980699 4.875523 3.509434 28 C 13.225634 11.695235 11.193607 5.074034 2.595331 29 C 12.193928 10.809540 10.208907 4.227093 3.511474 30 C 10.866865 9.436270 8.869493 2.843550 4.834430 31 C 14.585147 13.101863 12.564247 6.476294 1.159563 32 H 2.149398 2.100321 3.130811 8.575391 16.179219 33 H 2.148497 3.228265 2.129971 7.348367 14.530873 34 H 5.852503 4.212315 4.460749 4.126781 11.210349 35 H 7.532204 6.996780 6.633742 5.386033 10.713917 36 H 6.045082 4.890414 4.045904 2.564181 9.715916 37 H 10.054730 8.032453 8.076540 3.348604 7.733901 38 H 11.852899 9.950633 9.785858 4.090261 5.633898 39 H 13.957029 12.179302 11.879618 5.838734 3.489486 40 H 12.512889 11.286693 10.589105 4.860448 3.493013 41 H 10.091031 8.812222 8.149550 2.474322 5.652047 42 H 3.932236 3.306803 2.067199 4.960438 12.152076 43 H 4.154948 2.790067 2.084565 5.113615 12.451432 11 12 13 14 15 11 C 0.000000 12 C 2.090439 0.000000 13 C 3.480339 2.538729 0.000000 14 C 4.060820 3.615602 1.517733 0.000000 15 C 4.681856 4.131583 2.686963 1.564592 0.000000 16 C 5.077821 5.052527 3.896774 2.591148 1.482953 17 C 5.836165 5.771518 4.998273 3.828772 2.454960 18 C 6.425313 5.926083 5.313560 4.369464 2.813818 19 C 5.884821 5.003804 4.510208 3.881149 2.424735 20 C 4.918027 3.924901 3.181538 2.682993 1.472789 21 C 5.489372 4.801848 2.599157 1.471907 1.581493 22 C 6.617942 6.182811 3.884368 2.622849 2.681234 23 C 8.507577 8.410314 6.087595 4.796169 4.887163 24 C 8.803449 8.386700 6.042101 4.837580 4.724329 25 C 10.204022 9.658350 7.322136 6.191089 5.954634 26 C 11.289095 10.874203 8.488293 7.335766 7.193651 27 C 12.581456 12.067355 9.695450 8.585975 8.361960 28 C 12.893217 12.179310 9.887179 8.853073 8.485711 29 C 11.962902 11.113527 8.911894 7.937472 7.471513 30 C 10.598375 9.810205 7.585633 6.568566 6.140779 31 C 14.290371 13.516427 11.247615 10.248097 9.841677 32 H 1.080138 3.134245 4.462507 4.878388 5.454762 33 H 3.148374 1.079563 2.878855 4.062264 4.430160 34 H 5.124403 5.452083 4.160408 2.760532 2.221777 35 H 7.493554 6.979393 6.341506 5.358491 3.797322 36 H 5.965625 4.905608 2.759035 2.182000 2.211435 37 H 9.279672 9.333728 7.032225 5.738096 5.863485 38 H 11.218059 10.984460 8.576487 7.390481 7.388054 39 H 13.433165 13.002953 10.602685 9.479151 9.311332 40 H 12.390456 11.395983 9.304455 8.417432 7.853852 41 H 9.922478 9.004659 6.886826 5.943943 5.411285 42 H 4.143976 2.666199 1.086727 2.175071 2.895057 43 H 3.901597 3.177454 1.093325 2.121516 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761754 2.373269 1.346595 0.000000 20 C 2.442126 2.733843 2.354753 1.332496 0.000000 21 C 2.640449 3.725276 4.037618 3.619199 2.644904 22 C 3.104457 4.126668 4.620525 4.559289 3.864346 23 C 4.749756 5.577260 6.283834 6.593602 6.128678 24 C 4.828602 5.531267 5.926163 6.116884 5.737504 25 C 6.068881 6.585857 6.784486 7.001847 6.783406 26 C 7.182629 7.699599 8.008441 8.321922 8.109904 27 C 8.373271 8.778695 8.951019 9.268132 9.157079 28 C 8.609021 8.897307 8.840864 9.080468 9.074380 29 C 7.713234 7.962023 7.756748 7.894258 7.917192 30 C 6.403844 6.757119 6.652749 6.765725 6.685274 31 C 9.966980 10.179407 10.037166 10.281430 10.348258 32 H 5.613282 6.302883 7.021123 6.631330 5.766154 33 H 5.521184 6.145592 6.051222 4.955993 3.929544 34 H 1.082010 2.111356 3.399437 3.843466 3.429400 35 H 3.304121 2.190795 1.088143 2.158567 3.326614 36 H 3.480129 4.377454 4.349896 3.676540 2.713118 37 H 5.576322 6.348217 7.142801 7.558706 7.137748 38 H 7.278266 7.885808 8.377462 8.742618 8.450977 39 H 9.257438 9.672537 9.916291 10.283645 10.164966 40 H 8.175758 8.322834 7.930980 7.993892 8.109366 41 H 5.812443 6.128261 5.869717 5.857753 5.795250 42 H 4.299122 5.240871 5.257936 4.248733 2.947538 43 H 4.684620 5.885946 6.293353 5.539530 4.213469 21 22 23 24 25 21 C 0.000000 22 C 1.476978 0.000000 23 C 3.888726 2.423366 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540543 1.475791 0.000000 26 C 6.092760 4.721747 3.032154 2.508935 1.400088 27 C 7.277185 5.973753 4.413339 3.780068 2.421860 28 C 7.448060 6.309131 5.212716 4.271647 2.796002 29 C 6.485982 5.518662 4.950505 3.764365 2.421356 30 C 5.126644 4.133744 3.767914 2.485200 1.399608 31 C 8.826255 7.727458 6.624515 5.707400 4.231770 32 H 6.316487 7.332823 9.050959 9.468568 10.898728 33 H 5.016047 6.466415 8.799965 8.614027 9.790201 34 H 2.971217 3.096396 4.332398 4.714746 6.047610 35 H 4.850377 5.234637 6.645114 6.196232 6.860674 36 H 1.085227 2.126335 4.476434 3.904946 4.939086 37 H 4.931830 3.482609 1.080050 2.210053 2.943450 38 H 6.288683 4.841547 2.741225 2.737985 2.161549 39 H 8.219746 6.866715 5.076362 4.654757 3.404989 40 H 6.946439 6.154464 5.889952 4.632263 3.404487 41 H 4.473647 3.736779 4.030952 2.675084 2.145755 42 H 2.759262 4.155365 6.491039 6.216740 7.364360 43 H 3.070924 4.102888 6.084176 6.130028 7.410175 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411824 2.787120 2.409021 1.386066 0.000000 31 C 3.720945 2.454474 1.435768 2.455544 3.722438 32 H 11.925190 13.244530 13.626107 12.746482 11.371694 33 H 11.060855 12.184981 12.180632 11.044754 9.796988 34 H 7.017605 8.281329 8.690344 7.937547 6.609331 35 H 8.038147 8.858623 8.655686 7.581622 6.610420 36 H 6.244458 7.311365 7.309770 6.235534 4.948757 37 H 2.926237 4.256595 5.285914 5.303289 4.303238 38 H 1.084525 2.131928 3.385363 3.870513 3.400481 39 H 2.147730 1.084041 2.155561 3.405000 3.871142 40 H 3.870277 3.405052 2.154930 1.084134 2.148046 41 H 3.390565 3.870474 3.394163 2.146469 1.083403 42 H 8.609029 9.727007 9.768416 8.695805 7.430434 43 H 8.481493 9.702609 9.978579 9.090965 7.778202 31 32 33 34 35 31 C 0.000000 32 H 15.036660 0.000000 33 H 13.469537 4.163365 0.000000 34 H 10.079661 5.524270 6.068537 0.000000 35 H 9.762535 8.060172 7.049527 4.189894 0.000000 36 H 8.627199 6.889816 4.887917 3.980462 5.092392 37 H 6.626449 9.743837 9.777969 5.032222 7.444345 38 H 4.584407 11.783617 11.266198 6.953011 8.479388 39 H 2.673773 14.058538 13.157759 9.085229 9.811534 40 H 2.675436 13.216641 11.232026 8.522252 7.679773 41 H 4.599266 10.741106 8.923795 6.170442 5.859594 42 H 11.075195 5.193275 2.573654 4.776637 6.230777 43 H 11.339753 4.807807 3.535395 4.763006 7.301811 36 37 38 39 40 36 H 0.000000 37 H 5.549442 0.000000 38 H 6.585222 2.284102 0.000000 39 H 8.302924 4.712426 2.456400 0.000000 40 H 6.564854 6.320958 4.954605 4.299222 0.000000 41 H 4.165122 4.771868 4.293353 4.954500 2.479075 42 H 2.498141 7.499375 8.825815 10.684663 8.971276 43 H 3.209690 6.966402 8.491400 10.557131 9.544206 41 42 43 41 H 0.000000 42 H 6.631355 0.000000 43 H 7.174274 1.778604 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): 0.3240880 0.0641936 0.0618321 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 2862.2134130733 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 = 2862.1793208532 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000062 0.000045 -0.000031 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1492. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1973 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1492. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2740 1276. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001555 0.000000649 0.000000096 2 9 -0.000000103 -0.000001602 -0.000000064 3 9 -0.000000917 0.000000359 -0.000000015 4 8 0.000000627 0.000000854 0.000001112 5 1 0.000001394 0.000000663 -0.000001207 6 7 0.000000471 -0.000000197 0.000001923 7 7 0.000000423 0.000000664 0.000000440 8 7 0.000000598 0.000000531 -0.000000270 9 7 0.000000203 -0.000000091 -0.000000349 10 7 -0.000000788 -0.000001114 -0.000000152 11 6 0.000000251 0.000001928 -0.000001558 12 6 -0.000000773 0.000003488 -0.000000630 13 6 0.000000122 0.000001383 0.000000215 14 6 0.000001105 0.000000060 -0.000000307 15 6 -0.000000980 0.000000334 0.000001400 16 6 0.000000661 -0.000001583 -0.000000315 17 6 -0.000000679 -0.000000596 -0.000000035 18 6 -0.000001079 -0.000000705 -0.000000032 19 6 -0.000001942 -0.000002177 0.000000453 20 6 -0.000000443 0.000001308 -0.000000996 21 6 -0.000000141 0.000001171 -0.000000930 22 6 0.000000222 -0.000000108 0.000000017 23 6 0.000000379 -0.000001083 0.000000956 24 6 0.000000469 -0.000000497 -0.000000129 25 6 0.000000164 -0.000001070 -0.000000024 26 6 0.000000305 -0.000000808 0.000000936 27 6 0.000000483 -0.000001949 -0.000000875 28 6 -0.000000400 -0.000000004 0.000000668 29 6 -0.000000467 -0.000000944 -0.000000750 30 6 -0.000000510 0.000000871 0.000000275 31 6 -0.000000514 -0.000000916 -0.000000361 32 1 0.000000944 0.000000729 0.000000310 33 1 -0.000000625 0.000001723 -0.000000310 34 1 0.000000478 -0.000000668 0.000000379 35 1 -0.000001572 -0.000001418 -0.000000186 36 1 -0.000000217 0.000000374 -0.000000054 37 1 0.000001467 -0.000000653 0.000000132 38 1 0.000001183 -0.000000682 0.000000070 39 1 0.000000680 -0.000001063 0.000000073 40 1 -0.000001281 -0.000000339 -0.000000099 41 1 -0.000000889 -0.000000285 0.000000191 42 1 -0.000000179 0.000001578 -0.000000234 43 1 0.000000314 0.000001886 0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003488 RMS 0.000000905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001233 RMS 0.000000312 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 22 DE= 2.73D-12 DEPred=-5.25D-11 R=-5.20D-02 Trust test=-5.20D-02 RLast= 1.42D-04 DXMaxT set to 1.03D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00151 0.00257 0.00627 0.01043 0.01213 Eigenvalues --- 0.01389 0.01510 0.01537 0.01701 0.01791 Eigenvalues --- 0.01855 0.01885 0.01929 0.02074 0.02096 Eigenvalues --- 0.02102 0.02151 0.02160 0.02185 0.02194 Eigenvalues --- 0.02212 0.02216 0.02226 0.02324 0.02365 Eigenvalues --- 0.02392 0.02415 0.02516 0.02525 0.02598 Eigenvalues --- 0.02837 0.03479 0.04120 0.04902 0.05296 Eigenvalues --- 0.05611 0.05806 0.06321 0.06767 0.07189 Eigenvalues --- 0.08018 0.08586 0.09193 0.10832 0.12578 Eigenvalues --- 0.12969 0.14465 0.15832 0.15883 0.15973 Eigenvalues --- 0.15997 0.16002 0.16006 0.16011 0.16162 Eigenvalues --- 0.16670 0.17583 0.18402 0.19404 0.20709 Eigenvalues --- 0.21992 0.22302 0.22711 0.22892 0.23806 Eigenvalues --- 0.23914 0.24370 0.24560 0.24710 0.24921 Eigenvalues --- 0.24982 0.25027 0.25316 0.25955 0.28079 Eigenvalues --- 0.29508 0.29896 0.30980 0.31387 0.32503 Eigenvalues --- 0.33216 0.33696 0.34426 0.34733 0.34952 Eigenvalues --- 0.35064 0.35175 0.35278 0.35370 0.35400 Eigenvalues --- 0.35411 0.35442 0.35637 0.35764 0.35983 Eigenvalues --- 0.36027 0.36299 0.36602 0.40261 0.41766 Eigenvalues --- 0.42392 0.42552 0.44844 0.45782 0.46196 Eigenvalues --- 0.46673 0.47352 0.48135 0.49123 0.49767 Eigenvalues --- 0.50807 0.51024 0.52202 0.53278 0.53570 Eigenvalues --- 0.55586 0.56689 0.57028 0.58163 0.61086 Eigenvalues --- 0.64368 0.66605 1.28242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-7.34022180D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70190 0.29810 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 -0.00000 -0.00000 -0.00000 -0.00000 3.29373 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 -0.00000 -0.00000 0.00000 0.00000 2.53443 R4 2.55325 0.00000 -0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 -0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 0.00000 -0.00000 0.00000 0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 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0.00000 0.00000 0.00000 -0.00186 D109 0.00100 -0.00000 -0.00000 0.00000 -0.00000 0.00100 D110 -3.14138 0.00000 -0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-7.025143D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.676063 5.266817 7.282271 2 9 0 -1.112116 8.030636 3.892322 3 9 0 3.895932 9.709992 3.958756 4 8 0 3.114756 5.646227 4.846697 5 1 0 3.306535 5.419899 3.914974 6 7 0 5.274053 7.430754 0.934962 7 7 0 4.410468 6.014529 2.459400 8 7 0 4.980426 7.078951 3.073758 9 7 0 2.050536 7.512670 8.466839 10 7 0 -0.484265 9.387416 15.401855 11 6 0 4.610189 6.276198 1.179737 12 6 0 5.484018 7.909616 2.148400 13 6 0 4.949464 7.185137 4.522115 14 6 0 3.544695 6.939798 5.041678 15 6 0 2.434332 8.036710 4.932872 16 6 0 1.071798 7.565212 4.585969 17 6 0 0.122053 8.444074 4.215757 18 6 0 0.362463 9.864363 4.399371 19 6 0 1.650049 10.255210 4.347653 20 6 0 2.671545 9.404773 4.441708 21 6 0 3.085540 7.562543 6.293827 22 6 0 2.306359 6.890274 7.353260 23 6 0 1.026483 5.483176 8.854828 24 6 0 1.324917 6.728178 9.334696 25 6 0 0.937759 7.281962 10.646714 26 6 0 0.400372 6.469930 11.652729 27 6 0 0.030918 7.006664 12.875447 28 6 0 0.201066 8.375268 13.112397 29 6 0 0.743897 9.195434 12.117771 30 6 0 1.108012 8.648373 10.897393 31 6 0 -0.177992 8.935578 14.378808 32 1 0 4.264271 5.609197 0.403753 33 1 0 5.980226 8.834816 2.399873 34 1 0 0.846365 6.508854 4.649482 35 1 0 -0.458728 10.489161 4.744812 36 1 0 3.720760 8.339991 6.705882 37 1 0 0.459490 4.694630 9.327291 38 1 0 0.277559 5.404650 11.490589 39 1 0 -0.383112 6.371235 13.650016 40 1 0 0.876364 10.255208 12.303991 41 1 0 1.529325 9.276655 10.121817 42 1 0 5.323237 8.167787 4.797192 43 1 0 5.598914 6.417452 4.951338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186943 0.000000 3 F 5.976234 5.282536 0.000000 4 O 2.854087 4.945976 4.232359 0.000000 5 H 3.744404 5.132342 4.330612 0.977809 0.000000 6 N 7.610289 7.063214 4.029575 4.811317 4.098187 7 N 5.594294 6.051188 4.021102 2.741113 1.921184 8 N 5.649267 6.220515 2.980222 2.945629 2.502400 9 N 2.566571 5.585415 5.343831 4.209704 5.164949 10 N 9.358097 11.606222 12.257026 11.762687 12.730270 11 C 6.846084 6.571221 4.474825 4.009960 3.148696 12 C 6.916758 6.823848 3.006786 4.244660 3.749788 13 C 4.691862 6.152581 2.793241 2.416557 2.486745 14 C 3.363170 4.919027 2.995005 1.377023 1.906902 15 C 3.710385 3.695953 2.425912 2.486929 2.940162 16 C 3.594133 2.338214 3.601279 2.814989 3.169645 17 C 4.681176 1.341161 3.988830 4.145155 4.401935 18 C 5.583376 2.407080 3.564180 5.056471 5.353080 19 C 5.787635 3.575698 2.343607 4.861804 5.129463 20 C 5.116880 4.062778 1.351119 3.806196 4.069384 21 C 2.869496 4.858667 3.274267 2.401522 3.209159 22 C 1.742964 4.996447 4.690438 2.912735 3.870939 23 C 1.715138 5.974079 7.076103 4.522454 5.441029 24 C 2.543880 6.103684 6.663487 4.951392 5.917076 25 C 3.990661 7.098190 7.705511 6.407429 7.375276 26 C 4.709116 8.058991 9.050644 7.373496 8.331939 27 C 6.084175 9.113264 10.087304 8.707565 9.671482 28 C 6.769671 9.319496 9.961058 9.179273 10.147449 29 C 6.299604 8.512317 8.761827 8.431273 9.386567 30 C 4.982640 7.374387 7.552762 7.046335 8.000670 31 C 8.201107 10.566829 11.214903 10.607693 11.575566 32 H 7.357313 6.851205 5.439691 4.589390 3.644415 33 H 7.422550 7.292148 2.745966 4.936088 4.594106 34 H 3.026984 2.593214 4.474846 2.434875 2.788863 35 H 6.186186 2.682909 4.493111 6.019483 6.368928 36 H 3.735961 5.600760 3.074783 3.328690 4.060503 37 H 2.447356 6.567934 8.110743 5.294497 6.158316 38 H 4.436750 8.158472 9.399846 7.228372 8.158730 39 H 6.782928 9.924597 11.107566 9.500481 10.454165 40 H 7.123288 8.925186 8.891457 9.047892 9.983063 41 H 4.915623 6.880143 6.616035 6.597006 7.520501 42 H 5.281394 6.500105 2.262426 3.352328 3.520836 43 H 4.705951 6.982965 3.837471 2.603225 2.706320 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193104 6.625936 6.152861 0.000000 10 N 15.693239 14.242258 13.681148 7.618026 0.000000 11 C 1.354117 1.321324 2.090169 7.821928 15.424065 12 C 1.321297 2.200134 1.341603 7.202017 14.610215 13 C 3.610174 2.432208 1.452574 4.906313 12.358971 14 C 4.482949 2.876429 2.439957 3.780533 11.382294 15 C 4.941102 3.756646 3.294875 3.593166 10.951813 16 C 5.568383 4.251309 4.219076 4.002729 11.078138 17 C 6.191409 5.232397 5.174119 4.760069 11.242166 18 C 6.484467 5.913633 5.553499 4.992430 11.045319 19 C 5.723409 5.400813 4.775232 4.964838 11.291756 20 C 4.792397 4.295015 3.551291 4.490812 11.405449 21 C 5.790025 4.342190 3.767399 2.407427 9.951374 22 C 7.091818 5.398525 5.049789 1.301107 8.877115 23 C 9.195607 7.255011 7.183378 2.306093 7.771037 24 C 9.308320 7.569651 7.258452 1.376635 6.866957 25 C 10.636903 8.983218 8.586852 2.458323 5.391331 26 C 11.812980 10.040197 9.744051 3.736341 4.832210 27 C 13.047817 11.342788 10.980709 4.875523 3.509434 28 C 13.225628 11.695234 11.193614 5.074034 2.595330 29 C 12.193917 10.809534 10.208910 4.227091 3.511474 30 C 10.866855 9.436264 8.869495 2.843548 4.834429 31 C 14.585139 13.101861 12.564254 6.476293 1.159563 32 H 2.149398 2.100322 3.130811 8.575383 16.179202 33 H 2.148496 3.228266 2.129973 7.348375 14.530882 34 H 5.852519 4.212320 4.460759 4.126729 11.210273 35 H 7.532170 6.996749 6.633728 5.386036 10.713872 36 H 6.045077 4.890407 4.045900 2.564192 9.715929 37 H 10.054729 8.032452 8.076541 3.348605 7.733902 38 H 11.852904 9.950641 9.785871 4.090264 5.633898 39 H 13.957030 12.179307 11.879631 5.838736 3.489487 40 H 12.512875 11.286683 10.589104 4.860445 3.493012 41 H 10.091018 8.812212 8.149547 2.474319 5.652045 42 H 3.932233 3.306802 2.067198 4.960450 12.152097 43 H 4.154948 2.790073 2.084566 5.113633 12.451468 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060817 3.615602 1.517732 0.000000 15 C 4.681857 4.131589 2.686966 1.564596 0.000000 16 C 5.077813 5.052529 3.896771 2.591145 1.482953 17 C 5.836135 5.771506 4.998267 3.828769 2.454961 18 C 6.425275 5.926064 5.313558 4.369467 2.813820 19 C 5.884782 5.003783 4.510202 3.881148 2.424732 20 C 4.918006 3.924890 3.181535 2.682994 1.472790 21 C 5.489368 4.801846 2.599155 1.471908 1.581488 22 C 6.617939 6.182811 3.884370 2.622850 2.681226 23 C 8.507576 8.410316 6.087598 4.796171 4.887158 24 C 8.803446 8.386702 6.042109 4.837583 4.724311 25 C 10.204017 9.658352 7.322148 6.191092 5.954608 26 C 11.289095 10.874210 8.488310 7.335772 7.193627 27 C 12.581453 12.067360 9.695468 8.585980 8.361932 28 C 12.893209 12.179313 9.887195 8.853075 8.485678 29 C 11.962890 11.113525 8.911906 7.937471 7.471478 30 C 10.598363 9.810203 7.585643 6.568566 6.140746 31 C 14.290362 13.516428 11.247632 10.248099 9.841641 32 H 1.080138 3.134247 4.462508 4.878384 5.454761 33 H 3.148375 1.079563 2.878857 4.062269 4.430171 34 H 5.124415 5.452098 4.160409 2.760528 2.221777 35 H 7.493513 6.979372 6.341506 5.358498 3.797325 36 H 5.965619 4.905604 2.759028 2.181998 2.211435 37 H 9.279671 9.333729 7.032226 5.738097 5.863482 38 H 11.218064 10.984470 8.576506 7.390488 7.388035 39 H 13.433166 13.002962 10.602706 9.479157 9.311305 40 H 12.390440 11.395978 9.304465 8.417430 7.853814 41 H 9.922462 9.004653 6.886832 5.943940 5.411252 42 H 4.143975 2.666196 1.086726 2.175073 2.895059 43 H 3.901604 3.177455 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761750 2.373265 1.346594 0.000000 20 C 2.442128 2.733845 2.354756 1.332495 0.000000 21 C 2.640443 3.725282 4.037634 3.619210 2.644910 22 C 3.104445 4.126671 4.620541 4.559300 3.864350 23 C 4.749745 5.577265 6.283854 6.593616 6.128685 24 C 4.828571 5.531249 5.926163 6.116884 5.737500 25 C 6.068840 6.585824 6.784472 7.001838 6.783394 26 C 7.182587 7.699562 8.008422 8.321910 8.109893 27 C 8.373222 8.778650 8.950991 9.268114 9.157063 28 C 8.608968 8.897257 8.840831 9.080445 9.074360 29 C 7.713182 7.961975 7.756717 7.894237 7.917170 30 C 6.403797 6.757079 6.652726 6.765710 6.685256 31 C 9.966923 10.179352 10.037126 10.281403 10.348235 32 H 5.613271 6.302846 7.021076 6.631285 5.766130 33 H 5.521193 6.145592 6.051216 4.955985 3.929543 34 H 1.082010 2.111355 3.399436 3.843461 3.429403 35 H 3.304121 2.190796 1.088143 2.158567 3.326616 36 H 3.480131 4.377471 4.349928 3.676569 2.713135 37 H 5.576315 6.348226 7.142825 7.558722 7.137756 38 H 7.278229 7.885776 8.377448 8.742609 8.450970 39 H 9.257391 9.672491 9.916262 10.283626 10.164951 40 H 8.175704 8.322784 7.930944 7.993867 8.109341 41 H 5.812398 6.128225 5.869698 5.857740 5.795232 42 H 4.299122 5.240870 5.257939 4.248733 2.947537 43 H 4.684616 5.885940 6.293353 5.539527 4.213467 21 22 23 24 25 21 C 0.000000 22 C 1.476980 0.000000 23 C 3.888729 2.423368 0.000000 24 C 3.611488 2.217113 1.367248 0.000000 25 C 4.862028 3.587941 2.540543 1.475791 0.000000 26 C 6.092763 4.721748 3.032153 2.508935 1.400089 27 C 7.277187 5.973753 4.413337 3.780067 2.421860 28 C 7.448061 6.309130 5.212716 4.271647 2.796002 29 C 6.485981 5.518660 4.950506 3.764364 2.421356 30 C 5.126643 4.133742 3.767916 2.485200 1.399609 31 C 8.826255 7.727456 6.624514 5.707400 4.231769 32 H 6.316481 7.332819 9.050957 9.468562 10.898718 33 H 5.016050 6.466420 8.799971 8.614034 9.790209 34 H 2.971201 3.096365 4.332366 4.714695 6.047548 35 H 4.850399 5.234662 6.645146 6.196242 6.860666 36 H 1.085227 2.126337 4.476437 3.904954 4.939096 37 H 4.931832 3.482610 1.080050 2.210054 2.943451 38 H 6.288688 4.841549 2.741221 2.737985 2.161549 39 H 8.219749 6.866716 5.076360 4.654756 3.404989 40 H 6.946436 6.154462 5.889954 4.632262 3.404487 41 H 4.473644 3.736776 4.030954 2.675084 2.145756 42 H 2.759262 4.155368 6.491043 6.216750 7.364374 43 H 3.070922 4.102891 6.084179 6.130043 7.410199 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411825 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722438 32 H 11.925185 13.244522 13.626093 12.746463 11.371677 33 H 11.060868 12.184993 12.180642 11.044759 9.796993 34 H 7.017542 8.281261 8.690273 7.937477 6.609266 35 H 8.038133 8.858599 8.655655 7.581593 6.610403 36 H 6.244469 7.311377 7.309783 6.235546 4.948769 37 H 2.926235 4.256594 5.285916 5.303291 4.303241 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155561 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084135 2.148045 41 H 3.390565 3.870474 3.394163 2.146468 1.083403 42 H 8.609048 9.727028 9.768435 8.695820 7.430447 43 H 8.481523 9.702642 9.978611 9.090991 7.778225 31 32 33 34 35 31 C 0.000000 32 H 15.036644 0.000000 33 H 13.469546 4.163366 0.000000 34 H 10.079587 5.524281 6.068555 0.000000 35 H 9.762495 8.060121 7.049519 4.189892 0.000000 36 H 8.627211 6.889809 4.887919 3.980451 5.092431 37 H 6.626450 9.743835 9.777974 5.032194 7.444382 38 H 4.584407 11.783618 11.266213 6.952953 8.479380 39 H 2.673774 14.058533 13.157773 9.085162 9.811508 40 H 2.675436 13.216618 11.232028 8.522182 7.679739 41 H 4.599265 10.741086 8.923796 6.170381 5.859582 42 H 11.075215 5.193274 2.573655 4.776637 6.230782 43 H 11.339788 4.807814 3.535395 4.763003 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549443 0.000000 38 H 6.585232 2.284094 0.000000 39 H 8.302937 4.712423 2.456399 0.000000 40 H 6.564866 6.320962 4.954605 4.299222 0.000000 41 H 4.165133 4.771873 4.293353 4.954500 2.479074 42 H 2.498136 7.499377 8.825835 10.684686 8.971290 43 H 3.209679 6.966402 8.491430 10.557167 9.544231 41 42 43 41 H 0.000000 42 H 6.631364 0.000000 43 H 7.174290 1.778604 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): 0.3240898 0.0641938 0.0618321 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 2862.2147941803 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 = 2862.1807019387 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000050 -0.000028 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2346 1840. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3331 1227. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000000999 -0.000000040 0.000000045 2 9 -0.000000264 -0.000001773 -0.000000049 3 9 -0.000001021 0.000000703 0.000000030 4 8 0.000000963 0.000000142 0.000000020 5 1 0.000001013 0.000000557 0.000000116 6 7 0.000000301 0.000001210 0.000000144 7 7 0.000000707 0.000000912 0.000000248 8 7 0.000000275 0.000001286 -0.000000267 9 7 0.000000380 0.000000006 0.000000367 10 7 -0.000000795 -0.000001045 0.000000192 11 6 0.000000676 0.000001119 -0.000000168 12 6 -0.000000552 0.000001875 -0.000000139 13 6 0.000000221 0.000001252 -0.000000045 14 6 0.000000421 0.000001202 0.000000115 15 6 -0.000000568 -0.000000281 -0.000000417 16 6 0.000000345 -0.000000689 -0.000000048 17 6 -0.000000416 -0.000001147 0.000000081 18 6 -0.000001527 -0.000001133 0.000000048 19 6 -0.000001123 -0.000000205 0.000000004 20 6 -0.000001028 -0.000000119 -0.000000012 21 6 -0.000000009 0.000000612 -0.000000052 22 6 0.000000403 0.000000006 -0.000000171 23 6 0.000000785 -0.000000653 0.000000262 24 6 0.000000522 -0.000000434 -0.000000007 25 6 0.000000169 -0.000000669 -0.000000036 26 6 0.000000582 -0.000000874 0.000000222 27 6 0.000000382 -0.000001106 0.000000026 28 6 -0.000000361 -0.000000623 0.000000308 29 6 -0.000000684 -0.000000493 -0.000000173 30 6 -0.000000575 -0.000000031 0.000000044 31 6 -0.000000491 -0.000000992 -0.000000630 32 1 0.000001020 0.000000816 0.000000204 33 1 -0.000000760 0.000001674 -0.000000141 34 1 0.000000573 -0.000000581 0.000000025 35 1 -0.000001489 -0.000001472 -0.000000090 36 1 -0.000000483 0.000000731 -0.000000080 37 1 0.000001536 -0.000000639 0.000000067 38 1 0.000001205 -0.000000671 0.000000122 39 1 0.000000787 -0.000001034 0.000000007 40 1 -0.000001314 -0.000000506 -0.000000134 41 1 -0.000000927 -0.000000231 0.000000035 42 1 -0.000000290 0.000001494 -0.000000100 43 1 0.000000410 0.000001844 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001875 RMS 0.000000721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000561 RMS 0.000000160 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 23 DE= -1.00D-11 DEPred=-7.03D-11 R= 1.42D-01 Trust test= 1.42D-01 RLast= 1.44D-04 DXMaxT set to 1.03D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00041 0.00226 0.00667 0.01083 0.01186 Eigenvalues --- 0.01381 0.01529 0.01571 0.01666 0.01790 Eigenvalues --- 0.01857 0.01866 0.01944 0.02063 0.02100 Eigenvalues --- 0.02112 0.02153 0.02157 0.02178 0.02193 Eigenvalues --- 0.02213 0.02217 0.02221 0.02321 0.02360 Eigenvalues --- 0.02417 0.02514 0.02518 0.02615 0.02677 Eigenvalues --- 0.02960 0.03480 0.04203 0.05222 0.05465 Eigenvalues --- 0.05788 0.06287 0.06615 0.07010 0.07483 Eigenvalues --- 0.08174 0.09097 0.09454 0.10467 0.12325 Eigenvalues --- 0.12898 0.15078 0.15849 0.15905 0.15995 Eigenvalues --- 0.15999 0.16004 0.16008 0.16034 0.16181 Eigenvalues --- 0.16615 0.17767 0.18124 0.19717 0.20918 Eigenvalues --- 0.22004 0.22665 0.22797 0.22935 0.23816 Eigenvalues --- 0.24029 0.24404 0.24546 0.24795 0.24980 Eigenvalues --- 0.25012 0.25515 0.25851 0.26404 0.28426 Eigenvalues --- 0.29218 0.30075 0.31103 0.31269 0.32716 Eigenvalues --- 0.33165 0.33368 0.34391 0.34891 0.34957 Eigenvalues --- 0.35035 0.35216 0.35292 0.35370 0.35398 Eigenvalues --- 0.35429 0.35492 0.35625 0.35795 0.35891 Eigenvalues --- 0.35998 0.36186 0.37186 0.40919 0.42052 Eigenvalues --- 0.42505 0.43773 0.45045 0.45813 0.46533 Eigenvalues --- 0.47341 0.47725 0.48193 0.49575 0.50098 Eigenvalues --- 0.50938 0.51709 0.52627 0.53099 0.54188 Eigenvalues --- 0.55157 0.56747 0.57774 0.58397 0.61537 Eigenvalues --- 0.64451 0.68555 1.28562 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.29538496D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51314 0.48686 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 -0.00000 0.00000 -0.00000 0.00000 3.29373 R2 3.24114 0.00000 -0.00000 0.00000 -0.00000 3.24114 R3 2.53443 0.00000 -0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 -0.00000 -0.00000 0.00000 -0.00000 1.84779 R6 2.60220 0.00000 0.00000 -0.00000 0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 0.00000 0.00000 2.56006 R10 2.49694 0.00000 -0.00000 0.00000 -0.00000 2.49694 R11 2.53526 0.00000 -0.00000 0.00000 -0.00000 2.53526 R12 2.74497 0.00000 -0.00000 0.00000 -0.00000 2.74497 R13 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-0.00186 -0.00000 -0.00000 0.00000 -0.00000 -0.00186 D109 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 0.00000 -0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 -0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.879567D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.676013 5.266838 7.282251 2 9 0 -1.112126 8.030617 3.892300 3 9 0 3.895910 9.709995 3.958735 4 8 0 3.114761 5.646229 4.846700 5 1 0 3.306550 5.419898 3.914981 6 7 0 5.274087 7.430744 0.934974 7 7 0 4.410495 6.014524 2.459414 8 7 0 4.980437 7.078956 3.073770 9 7 0 2.050527 7.512674 8.466838 10 7 0 -0.484210 9.387401 15.401881 11 6 0 4.610229 6.276184 1.179751 12 6 0 5.484033 7.909618 2.148411 13 6 0 4.949461 7.185152 4.522126 14 6 0 3.544689 6.939806 5.041677 15 6 0 2.434321 8.036706 4.932854 16 6 0 1.071791 7.565201 4.585944 17 6 0 0.122040 8.444059 4.215739 18 6 0 0.362442 9.864350 4.399364 19 6 0 1.650026 10.255203 4.347646 20 6 0 2.671527 9.404771 4.441694 21 6 0 3.085520 7.562552 6.293820 22 6 0 2.306336 6.890284 7.353252 23 6 0 1.026442 5.483194 8.854812 24 6 0 1.324899 6.728187 9.334690 25 6 0 0.937755 7.281966 10.646714 26 6 0 0.400360 6.469934 11.652725 27 6 0 0.030920 7.006663 12.875450 28 6 0 0.201092 8.375262 13.112411 29 6 0 0.743932 9.195428 12.117789 30 6 0 1.108031 8.648372 10.897404 31 6 0 -0.177950 8.935567 14.378828 32 1 0 4.264327 5.609174 0.403769 33 1 0 5.980230 8.834824 2.399883 34 1 0 0.846366 6.508840 4.649446 35 1 0 -0.458751 10.489140 4.744811 36 1 0 3.720730 8.340007 6.705877 37 1 0 0.459436 4.694654 9.327270 38 1 0 0.277530 5.404657 11.490577 39 1 0 -0.383117 6.371234 13.650014 40 1 0 0.876418 10.255199 12.304018 41 1 0 1.529352 9.276654 10.121831 42 1 0 5.323223 8.167807 4.797200 43 1 0 5.598914 6.417475 4.951360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186903 0.000000 3 F 5.976232 5.282532 0.000000 4 O 2.854093 4.945984 4.232360 0.000000 5 H 3.744408 5.132355 4.330612 0.977809 0.000000 6 N 7.610293 7.063239 4.029577 4.811318 4.098188 7 N 5.594300 6.051209 4.021103 2.741113 1.921185 8 N 5.649275 6.220528 2.980224 2.945629 2.502400 9 N 2.566571 5.585430 5.343842 4.209704 5.164950 10 N 9.358097 11.606274 12.257043 11.762687 12.730272 11 C 6.846088 6.571248 4.474826 4.009960 3.148696 12 C 6.916764 6.823863 3.006787 4.244661 3.749788 13 C 4.691874 6.152587 2.793244 2.416558 2.486745 14 C 3.363175 4.919031 2.995007 1.377024 1.906902 15 C 3.710373 3.695953 2.425912 2.486926 2.940159 16 C 3.594110 2.338214 3.601275 2.814991 3.169648 17 C 4.681139 1.341161 3.988826 4.145159 4.401944 18 C 5.583334 2.407081 3.564179 5.056472 5.353088 19 C 5.787605 3.575697 2.343607 4.861805 5.129469 20 C 5.116865 4.062777 1.351119 3.806196 4.069386 21 C 2.869496 4.858664 3.274273 2.401522 3.209159 22 C 1.742965 4.996441 4.690444 2.912735 3.870939 23 C 1.715138 5.974057 7.076105 4.522457 5.441032 24 C 2.543880 6.103689 6.663495 4.951393 5.917078 25 C 3.990661 7.098211 7.705522 6.407429 7.375278 26 C 4.709116 8.059004 9.050654 7.373496 8.331939 27 C 6.084175 9.113288 10.087316 8.707564 9.671483 28 C 6.769671 9.319536 9.961072 9.179273 10.147451 29 C 6.299604 8.512367 8.761843 8.431273 9.386570 30 C 4.982640 7.374429 7.552777 7.046336 8.000673 31 C 8.201107 10.566877 11.214919 10.607693 11.575568 32 H 7.357315 6.851239 5.439692 4.589391 3.644416 33 H 7.422556 7.292158 2.745967 4.936088 4.594106 34 H 3.026970 2.593215 4.474840 2.434876 2.788860 35 H 6.186134 2.682910 4.493112 6.019481 6.368935 36 H 3.735966 5.600753 3.074792 3.328690 4.060503 37 H 2.447356 6.567903 8.110744 5.294502 6.158320 38 H 4.436750 8.158469 9.399854 7.228370 8.158728 39 H 6.782928 9.924616 11.107578 9.500480 10.454165 40 H 7.123288 8.925249 8.891474 9.047893 9.983067 41 H 4.915623 6.880194 6.616051 6.597008 7.520505 42 H 5.281406 6.500106 2.262431 3.352329 3.520836 43 H 4.705972 6.982971 3.837475 2.603227 2.706321 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193108 6.625937 6.152858 0.000000 10 N 15.693243 14.242257 13.681140 7.618026 0.000000 11 C 1.354117 1.321324 2.090169 7.821932 15.424071 12 C 1.321297 2.200134 1.341603 7.202017 14.610210 13 C 3.610174 2.432207 1.452574 4.906306 12.358954 14 C 4.482950 2.876430 2.439958 3.780532 11.382292 15 C 4.941104 3.756647 3.294873 3.593180 10.951836 16 C 5.568389 4.251315 4.219079 4.002751 11.078178 17 C 6.191431 5.232415 5.174130 4.760082 11.242206 18 C 6.484496 5.913654 5.553512 4.992429 11.045346 19 C 5.723436 5.400830 4.775243 4.964837 11.291774 20 C 4.792409 4.295023 3.551296 4.490819 11.405467 21 C 5.790029 4.342191 3.767400 2.407426 9.951372 22 C 7.091821 5.398527 5.049790 1.301108 8.877115 23 C 9.195611 7.255015 7.183382 2.306093 7.771037 24 C 9.308324 7.569653 7.258452 1.376635 6.866957 25 C 10.636907 8.983218 8.586849 2.458322 5.391331 26 C 11.812982 10.040197 9.744049 3.736340 4.832209 27 C 13.047820 11.342787 10.980705 4.875523 3.509434 28 C 13.225632 11.695234 11.193608 5.074033 2.595330 29 C 12.193923 10.809534 10.208903 4.227091 3.511474 30 C 10.866860 9.436265 8.869490 2.843547 4.834429 31 C 14.585143 13.101860 12.564247 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575389 16.179214 33 H 2.148496 3.228266 2.129973 7.348373 14.530873 34 H 5.852515 4.212316 4.460755 4.126762 11.210325 35 H 7.532203 6.996770 6.633740 5.386028 10.713898 36 H 6.045080 4.890408 4.045901 2.564184 9.715917 37 H 10.054734 8.032457 8.076547 3.348605 7.733902 38 H 11.852905 9.950640 9.785870 4.090264 5.633897 39 H 13.957033 12.179306 11.879626 5.838735 3.489487 40 H 12.512881 11.286684 10.589097 4.860445 3.493012 41 H 10.091024 8.812214 8.149542 2.474318 5.652045 42 H 3.932233 3.306802 2.067198 4.960442 12.152076 43 H 4.154947 2.790072 2.084566 5.113618 12.451435 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060818 3.615603 1.517732 0.000000 15 C 4.681859 4.131589 2.686963 1.564593 0.000000 16 C 5.077821 5.052532 3.896772 2.591146 1.482954 17 C 5.836159 5.771520 4.998271 3.828770 2.454961 18 C 6.425304 5.926083 5.313559 4.369465 2.813819 19 C 5.884807 5.003800 4.510202 3.881145 2.424730 20 C 4.918017 3.924898 3.181535 2.682992 1.472790 21 C 5.489371 4.801848 2.599155 1.471908 1.581490 22 C 6.617942 6.182813 3.884370 2.622852 2.681229 23 C 8.507580 8.410320 6.087603 4.796174 4.887156 24 C 8.803450 8.386703 6.042106 4.837583 4.724319 25 C 10.204021 9.658351 7.322140 6.191092 5.954623 26 C 11.289098 10.874209 8.488304 7.335771 7.193638 27 C 12.581456 12.067358 9.695459 8.585979 8.361946 28 C 12.893214 12.179310 9.887181 8.853074 8.485698 29 C 11.962897 11.113522 8.911889 7.937470 7.471501 30 C 10.598370 9.810201 7.585629 6.568565 6.140768 31 C 14.290368 13.516424 11.247616 10.248097 9.841663 32 H 1.080138 3.134247 4.462508 4.878386 5.454764 33 H 3.148375 1.079563 2.878857 4.062269 4.430171 34 H 5.124411 5.452093 4.160408 2.760530 2.221777 35 H 7.493545 6.979392 6.341505 5.358492 3.797322 36 H 5.965622 4.905606 2.759028 2.181998 2.211436 37 H 9.279676 9.333734 7.032234 5.738101 5.863477 38 H 11.218064 10.984470 8.576503 7.390489 7.388041 39 H 13.433168 13.002960 10.602697 9.479156 9.311317 40 H 12.390449 11.395974 9.304446 8.417428 7.853841 41 H 9.922471 9.004650 6.886816 5.943939 5.411277 42 H 4.143975 2.666197 1.086727 2.175072 2.895056 43 H 3.901602 3.177454 1.093325 2.121515 3.554842 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452149 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733845 2.354756 1.332495 0.000000 21 C 2.640445 3.725277 4.037622 3.619200 2.644907 22 C 3.104449 4.126664 4.620524 4.559286 3.864348 23 C 4.749741 5.577245 6.283823 6.593593 6.128677 24 C 4.828586 5.531252 5.926152 6.116875 5.737502 25 C 6.068864 6.585840 6.784473 7.001837 6.783402 26 C 7.182605 7.699571 8.008417 8.321906 8.109898 27 C 8.373247 8.778667 8.950995 9.268115 9.157072 28 C 8.609003 8.897289 8.840848 9.080456 9.074374 29 C 7.713223 7.962015 7.756743 7.894254 7.917189 30 C 6.403835 6.757112 6.652746 6.765722 6.685272 31 C 9.966961 10.179388 10.037149 10.281417 10.348251 32 H 5.613281 6.302875 7.021111 6.631314 5.766143 33 H 5.521194 6.145602 6.051231 4.955999 3.929548 34 H 1.082010 2.111356 3.399436 3.843461 3.429401 35 H 3.304121 2.190796 1.088143 2.158567 3.326616 36 H 3.480132 4.377463 4.349910 3.676553 2.713130 37 H 5.576305 6.348198 7.142788 7.558695 7.137745 38 H 7.278238 7.885772 8.377432 8.742597 8.450970 39 H 9.257412 9.672504 9.916262 10.283625 10.164958 40 H 8.175752 8.322834 7.930983 7.993893 8.109364 41 H 5.812442 6.128268 5.869727 5.857759 5.795252 42 H 4.299121 5.240870 5.257935 4.248729 2.947535 43 H 4.684618 5.885943 6.293352 5.539525 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423368 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862027 3.587941 2.540543 1.475791 0.000000 26 C 6.092763 4.721748 3.032153 2.508935 1.400089 27 C 7.277186 5.973753 4.413338 3.780067 2.421860 28 C 7.448059 6.309130 5.212716 4.271647 2.796002 29 C 6.485979 5.518660 4.950506 3.764364 2.421356 30 C 5.126641 4.133742 3.767916 2.485200 1.399609 31 C 8.826253 7.727456 6.624514 5.707399 4.231769 32 H 6.316485 7.332822 9.050961 9.468568 10.898726 33 H 5.016052 6.466421 8.799974 8.614034 9.790206 34 H 2.971209 3.096381 4.332375 4.714723 6.047586 35 H 4.850381 5.234638 6.645103 6.196221 6.860659 36 H 1.085227 2.126335 4.476437 3.904949 4.939089 37 H 4.931832 3.482611 1.080050 2.210054 2.943451 38 H 6.288688 4.841549 2.741221 2.737985 2.161549 39 H 8.219748 6.866716 5.076361 4.654756 3.404989 40 H 6.946434 6.154462 5.889954 4.632262 3.404487 41 H 4.473642 3.736776 4.030954 2.675084 2.145756 42 H 2.759262 4.155367 6.491047 6.216745 7.364364 43 H 3.070920 4.102889 6.084186 6.130035 7.410182 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411825 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925190 13.244528 13.626103 12.746476 11.371689 33 H 11.060865 12.184989 12.180635 11.044752 9.796987 34 H 7.017574 8.281299 8.690320 7.937530 6.609315 35 H 8.038119 8.858595 8.655668 7.581618 6.610418 36 H 6.244464 7.311370 7.309772 6.235532 4.948756 37 H 2.926235 4.256594 5.285916 5.303291 4.303241 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155561 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390565 3.870474 3.394163 2.146468 1.083403 42 H 8.609041 9.727017 9.768418 8.695800 7.430430 43 H 8.481509 9.702623 9.978584 9.090960 7.778198 31 32 33 34 35 31 C 0.000000 32 H 15.036655 0.000000 33 H 13.469538 4.163366 0.000000 34 H 10.079637 5.524277 6.068550 0.000000 35 H 9.762515 8.060160 7.049534 4.189894 0.000000 36 H 8.627200 6.889812 4.887921 3.980458 5.092407 37 H 6.626450 9.743839 9.777979 5.032198 7.444330 38 H 4.584407 11.783619 11.266213 6.952975 8.479353 39 H 2.673774 14.058538 13.157770 9.085196 9.811498 40 H 2.675436 13.216633 11.232019 8.522240 7.679779 41 H 4.599265 10.741100 8.923789 6.170434 5.859609 42 H 11.075196 5.193274 2.573654 4.776636 6.230776 43 H 11.339757 4.807812 3.535395 4.763004 7.301809 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585230 2.284095 0.000000 39 H 8.302931 4.712424 2.456399 0.000000 40 H 6.564850 6.320962 4.954605 4.299222 0.000000 41 H 4.165116 4.771873 4.293353 4.954500 2.479074 42 H 2.498137 7.499383 8.825832 10.684677 8.971266 43 H 3.209678 6.966414 8.491424 10.557149 9.544195 41 42 43 41 H 0.000000 42 H 6.631343 0.000000 43 H 7.174260 1.778604 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): 0.3240888 0.0641936 0.0618322 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 2862.2142893207 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 = 2862.1801970876 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000024 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2845 1357. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3194. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1947 1826. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001328 0.000000032 0.000000078 2 9 -0.000000160 -0.000001743 0.000000000 3 9 -0.000001209 0.000000673 0.000000078 4 8 0.000000958 0.000000193 0.000000194 5 1 0.000001006 0.000000485 -0.000000090 6 7 -0.000000054 0.000001157 0.000000180 7 7 0.000000798 0.000001048 0.000000263 8 7 0.000000189 0.000001049 -0.000000114 9 7 0.000000240 0.000000051 -0.000000020 10 7 -0.000000867 -0.000001019 0.000000046 11 6 0.000000724 0.000001329 -0.000000359 12 6 -0.000000249 0.000001734 -0.000000217 13 6 0.000000277 0.000001388 0.000000022 14 6 0.000000528 0.000000465 0.000000177 15 6 -0.000000458 0.000000324 0.000000289 16 6 0.000000284 -0.000000920 -0.000000014 17 6 -0.000000672 -0.000001003 -0.000000041 18 6 -0.000001338 -0.000000955 -0.000000052 19 6 -0.000001214 -0.000000736 0.000000017 20 6 -0.000000855 0.000000428 -0.000000371 21 6 -0.000000044 0.000000605 -0.000000281 22 6 0.000000297 0.000000004 -0.000000088 23 6 0.000000856 -0.000000750 0.000000377 24 6 0.000000436 -0.000000400 -0.000000066 25 6 0.000000235 -0.000000650 0.000000012 26 6 0.000000487 -0.000000831 0.000000326 27 6 0.000000424 -0.000001172 -0.000000096 28 6 -0.000000404 -0.000000599 0.000000272 29 6 -0.000000730 -0.000000543 -0.000000216 30 6 -0.000000447 0.000000010 0.000000079 31 6 -0.000000471 -0.000000987 -0.000000405 32 1 0.000000918 0.000000836 0.000000169 33 1 -0.000000701 0.000001680 -0.000000145 34 1 0.000000497 -0.000000649 0.000000102 35 1 -0.000001538 -0.000001436 -0.000000122 36 1 -0.000000469 0.000000727 -0.000000063 37 1 0.000001551 -0.000000716 0.000000095 38 1 0.000001201 -0.000000705 0.000000115 39 1 0.000000745 -0.000001034 0.000000023 40 1 -0.000001333 -0.000000472 -0.000000133 41 1 -0.000000916 -0.000000232 0.000000024 42 1 -0.000000273 0.000001517 -0.000000101 43 1 0.000000425 0.000001812 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001812 RMS 0.000000717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000085 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 24 DE= -3.18D-11 DEPred=-4.88D-11 R= 6.52D-01 Trust test= 6.52D-01 RLast= 9.92D-05 DXMaxT set to 1.03D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00147 0.00226 0.00366 0.01009 0.01162 Eigenvalues --- 0.01225 0.01395 0.01542 0.01673 0.01750 Eigenvalues --- 0.01811 0.01864 0.01905 0.02036 0.02099 Eigenvalues --- 0.02107 0.02130 0.02156 0.02163 0.02194 Eigenvalues --- 0.02197 0.02214 0.02222 0.02269 0.02369 Eigenvalues --- 0.02387 0.02434 0.02512 0.02524 0.02630 Eigenvalues --- 0.02830 0.03282 0.03544 0.04313 0.05218 Eigenvalues --- 0.05499 0.05832 0.06305 0.06748 0.07153 Eigenvalues --- 0.08157 0.08592 0.09172 0.10666 0.12192 Eigenvalues --- 0.13040 0.13263 0.15756 0.15861 0.15988 Eigenvalues --- 0.15996 0.16004 0.16008 0.16011 0.16155 Eigenvalues --- 0.16790 0.17318 0.17860 0.19661 0.20727 Eigenvalues --- 0.21394 0.22081 0.22749 0.22866 0.23824 Eigenvalues --- 0.23859 0.24086 0.24452 0.24739 0.24761 Eigenvalues --- 0.24984 0.25026 0.25555 0.26000 0.26843 Eigenvalues --- 0.29278 0.29648 0.30342 0.31182 0.32009 Eigenvalues --- 0.32774 0.33356 0.34362 0.34664 0.34963 Eigenvalues --- 0.35059 0.35160 0.35274 0.35353 0.35393 Eigenvalues --- 0.35415 0.35446 0.35606 0.35771 0.35951 Eigenvalues --- 0.36032 0.36133 0.36541 0.40358 0.41541 Eigenvalues --- 0.42223 0.42530 0.43990 0.45795 0.46285 Eigenvalues --- 0.46618 0.47578 0.48204 0.49170 0.49896 Eigenvalues --- 0.50711 0.51040 0.52132 0.52585 0.53112 Eigenvalues --- 0.54626 0.56517 0.57347 0.58080 0.61514 Eigenvalues --- 0.64381 0.65793 1.28204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-7.09740993D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.89153 0.10847 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 -0.00000 -0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 -0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 0.00000 -0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 -0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 0.00000 0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 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-0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 -0.00000 -0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 -0.00000 -0.00000 -0.00000 0.00191 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 0.000024 0.000004 NO Predicted change in Energy=-1.617872D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.676006 5.266840 7.282253 2 9 0 -1.112110 8.030631 3.892254 3 9 0 3.895935 9.710000 3.958775 4 8 0 3.114750 5.646231 4.846704 5 1 0 3.306540 5.419898 3.914984 6 7 0 5.274071 7.430747 0.934981 7 7 0 4.410490 6.014519 2.459417 8 7 0 4.980434 7.078948 3.073776 9 7 0 2.050521 7.512675 8.466839 10 7 0 -0.484203 9.387395 15.401889 11 6 0 4.610216 6.276185 1.179754 12 6 0 5.484026 7.909615 2.148418 13 6 0 4.949460 7.185140 4.522132 14 6 0 3.544686 6.939805 5.041682 15 6 0 2.434321 8.036712 4.932856 16 6 0 1.071794 7.565210 4.585934 17 6 0 0.122052 8.444071 4.215709 18 6 0 0.362456 9.864360 4.399328 19 6 0 1.650043 10.255213 4.347629 20 6 0 2.671538 9.404776 4.441699 21 6 0 3.085515 7.562553 6.293823 22 6 0 2.306328 6.890286 7.353253 23 6 0 1.026437 5.483194 8.854815 24 6 0 1.324895 6.728187 9.334693 25 6 0 0.937755 7.281964 10.646718 26 6 0 0.400393 6.469925 11.652741 27 6 0 0.030955 7.006652 12.875467 28 6 0 0.201096 8.375257 13.112417 29 6 0 0.743902 9.195430 12.117783 30 6 0 1.108000 8.648376 10.897398 31 6 0 -0.177944 8.935560 14.378836 32 1 0 4.264309 5.609179 0.403770 33 1 0 5.980224 8.834820 2.399891 34 1 0 0.846363 6.508851 4.649441 35 1 0 -0.458741 10.489156 4.744755 36 1 0 3.720726 8.340007 6.705880 37 1 0 0.459433 4.694653 9.327273 38 1 0 0.277588 5.404643 11.490600 39 1 0 -0.383054 6.371217 13.650041 40 1 0 0.876362 10.255206 12.304004 41 1 0 1.529295 9.276664 10.121816 42 1 0 5.323233 8.167790 4.797209 43 1 0 5.598905 6.417455 4.951364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186928 0.000000 3 F 5.976225 5.282539 0.000000 4 O 2.854088 4.945977 4.232362 0.000000 5 H 3.744404 5.132340 4.330622 0.977809 0.000000 6 N 7.610285 7.063189 4.029589 4.811314 4.098185 7 N 5.594298 6.051186 4.021122 2.741116 1.921186 8 N 5.649271 6.220507 2.980234 2.945629 2.502399 9 N 2.566570 5.585458 5.343822 4.209701 5.164948 10 N 9.358096 11.606324 12.257020 11.762682 12.730268 11 C 6.846083 6.571206 4.474845 4.009960 3.148696 12 C 6.916758 6.823828 3.006795 4.244658 3.749786 13 C 4.691870 6.152579 2.793243 2.416557 2.486744 14 C 3.363173 4.919028 2.995003 1.377024 1.906903 15 C 3.710377 3.695952 2.425911 2.486926 2.940161 16 C 3.594122 2.338214 3.601281 2.814987 3.169642 17 C 4.681160 1.341161 3.988832 4.145154 4.401934 18 C 5.583355 2.407080 3.564180 5.056469 5.353079 19 C 5.787621 3.575699 2.343607 4.861806 5.129468 20 C 5.116869 4.062778 1.351119 3.806196 4.069388 21 C 2.869496 4.858671 3.274257 2.401520 3.209158 22 C 1.742964 4.996460 4.690428 2.912732 3.870937 23 C 1.715139 5.974096 7.076094 4.522453 5.441029 24 C 2.543880 6.103728 6.663479 4.951389 5.917075 25 C 3.990660 7.098256 7.705503 6.407425 7.375275 26 C 4.709116 8.059071 9.050636 7.373490 8.331934 27 C 6.084175 9.113355 10.087297 8.707558 9.671478 28 C 6.769670 9.319586 9.961051 9.179269 10.147448 29 C 6.299603 8.512395 8.761821 8.431271 9.386569 30 C 4.982639 7.374452 7.552755 7.046334 8.000672 31 C 8.201105 10.566927 11.214897 10.607689 11.575565 32 H 7.357312 6.851192 5.439714 4.589392 3.644417 33 H 7.422549 7.292124 2.745965 4.936085 4.594104 34 H 3.026978 2.593214 4.474848 2.434873 2.788856 35 H 6.186163 2.682908 4.493111 6.019481 6.368928 36 H 3.735966 5.600760 3.074763 3.328689 4.060503 37 H 2.447357 6.567947 8.110735 5.294498 6.158317 38 H 4.436750 8.158550 9.399836 7.228362 8.158722 39 H 6.782928 9.924696 11.107559 9.500473 10.454159 40 H 7.123286 8.925261 8.891452 9.047892 9.983066 41 H 4.915621 6.880193 6.616029 6.597008 7.520506 42 H 5.281403 6.500108 2.262425 3.352328 3.520836 43 H 4.705964 6.982963 3.837473 2.603222 2.706315 6 7 8 9 10 6 N 0.000000 7 N 2.252861 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193100 6.625937 6.152856 0.000000 10 N 15.693235 14.242257 13.681138 7.618025 0.000000 11 C 1.354116 1.321324 2.090170 7.821928 15.424067 12 C 1.321297 2.200134 1.341603 7.202011 14.610205 13 C 3.610173 2.432208 1.452574 4.906306 12.358953 14 C 4.482944 2.876432 2.439956 3.780531 11.382290 15 C 4.941091 3.756648 3.294872 3.593182 10.951839 16 C 5.568364 4.251307 4.219069 4.002761 11.078193 17 C 6.191389 5.232397 5.174113 4.760105 11.242243 18 C 6.484453 5.913637 5.553496 4.992458 11.045392 19 C 5.723404 5.400824 4.775234 4.964855 11.291801 20 C 4.792394 4.295025 3.551294 4.490820 11.405471 21 C 5.790021 4.342193 3.767399 2.407426 9.951371 22 C 7.091813 5.398527 5.049788 1.301107 8.877114 23 C 9.195604 7.255014 7.183379 2.306093 7.771035 24 C 9.308316 7.569652 7.258449 1.376635 6.866956 25 C 10.636899 8.983218 8.586846 2.458322 5.391331 26 C 11.812972 10.040193 9.744041 3.736338 4.832210 27 C 13.047810 11.342784 10.980697 4.875521 3.509435 28 C 13.225624 11.695234 11.193606 5.074033 2.595330 29 C 12.193917 10.809537 10.208906 4.227092 3.511473 30 C 10.866854 9.436268 8.869493 2.843550 4.834428 31 C 14.585135 13.101861 12.564245 6.476292 1.159563 32 H 2.149398 2.100322 3.130812 8.575386 16.179210 33 H 2.148496 3.228267 2.129974 7.348367 14.530868 34 H 5.852496 4.212313 4.460749 4.126765 11.210332 35 H 7.532156 6.996753 6.633726 5.386069 10.713964 36 H 6.045074 4.890411 4.045901 2.564184 9.715915 37 H 10.054727 8.032456 8.076543 3.348605 7.733901 38 H 11.852892 9.950633 9.785857 4.090259 5.633898 39 H 13.957021 12.179301 11.879616 5.838733 3.489488 40 H 12.512877 11.286690 10.589104 4.860448 3.493011 41 H 10.091021 8.812220 8.149551 2.474324 5.652044 42 H 3.932233 3.306803 2.067198 4.960444 12.152077 43 H 4.154950 2.790069 2.084566 5.113619 12.451434 11 12 13 14 15 11 C 0.000000 12 C 2.090442 0.000000 13 C 3.480342 2.538729 0.000000 14 C 4.060817 3.615598 1.517732 0.000000 15 C 4.681853 4.131580 2.686967 1.564595 0.000000 16 C 5.077802 5.052513 3.896770 2.591145 1.482953 17 C 5.836126 5.771490 4.998266 3.828769 2.454960 18 C 6.425271 5.926053 5.313558 4.369465 2.813818 19 C 5.884787 5.003777 4.510205 3.881148 2.424733 20 C 4.918012 3.924887 3.181538 2.682993 1.472790 21 C 5.489368 4.801843 2.599158 1.471907 1.581490 22 C 6.617938 6.182807 3.884370 2.622850 2.681230 23 C 8.507577 8.410314 6.087599 4.796173 4.887162 24 C 8.803446 8.386697 6.042104 4.837582 4.724323 25 C 10.204018 9.658345 7.322138 6.191090 5.954626 26 C 11.289092 10.874198 8.488293 7.335767 7.193646 27 C 12.581451 12.067349 9.695450 8.585975 8.361953 28 C 12.893211 12.179304 9.887180 8.853072 8.485701 29 C 11.962895 11.113521 8.911897 7.937471 7.471501 30 C 10.598368 9.810200 7.585637 6.568566 6.140767 31 C 14.290364 13.516419 11.247615 10.248095 9.841666 32 H 1.080138 3.134248 4.462509 4.878386 5.454758 33 H 3.148376 1.079563 2.878859 4.062264 4.430160 34 H 5.124398 5.452081 4.160406 2.760530 2.221777 35 H 7.493509 6.979361 6.341508 5.358497 3.797324 36 H 5.965620 4.905602 2.759032 2.181997 2.211434 37 H 9.279672 9.333728 7.032229 5.738100 5.863484 38 H 11.218057 10.984455 8.576485 7.390480 7.388051 39 H 13.433162 13.002947 10.602684 9.479150 9.311326 40 H 12.390448 11.395977 9.304459 8.417432 7.853838 41 H 9.922470 9.004654 6.886832 5.943944 5.411271 42 H 4.143977 2.666196 1.086726 2.175073 2.895064 43 H 3.901603 3.177459 1.093325 2.121514 3.554846 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413311 1.452147 0.000000 19 C 2.761752 2.373266 1.346595 0.000000 20 C 2.442128 2.733844 2.354755 1.332495 0.000000 21 C 2.640448 3.725284 4.037632 3.619208 2.644906 22 C 3.104457 4.126680 4.620544 4.559300 3.864348 23 C 4.749757 5.577276 6.283856 6.593615 6.128683 24 C 4.828600 5.531282 5.926187 6.116897 5.737505 25 C 6.068880 6.585875 6.784513 7.001863 6.783406 26 C 7.182631 7.699622 8.008472 8.321940 8.109906 27 C 8.373273 8.778718 8.951052 9.268150 9.157080 28 C 8.609019 8.897326 8.840893 9.080484 9.074379 29 C 7.713228 7.962036 7.756773 7.894271 7.917189 30 C 6.403838 6.757130 6.652771 6.765737 6.685270 31 C 9.966977 10.179426 10.037195 10.281445 10.348256 32 H 5.613261 6.302839 7.021075 6.631293 5.766138 33 H 5.521176 6.145572 6.051199 4.955973 3.929533 34 H 1.082010 2.111356 3.399435 3.843464 3.429403 35 H 3.304122 2.190795 1.088143 2.158566 3.326616 36 H 3.480132 4.377469 4.349920 3.676559 2.713124 37 H 5.576324 6.348232 7.142823 7.558719 7.137752 38 H 7.278271 7.885833 8.377495 8.742636 8.450981 39 H 9.257443 9.672564 9.916327 10.283665 10.164968 40 H 8.175749 8.322843 7.931000 7.993902 8.109360 41 H 5.812433 6.128266 5.869733 5.857761 5.795245 42 H 4.299125 5.240874 5.257943 4.248739 2.947543 43 H 4.684615 5.885939 6.293353 5.539530 4.213469 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540543 1.475791 0.000000 26 C 6.092759 4.721747 3.032154 2.508934 1.400089 27 C 7.277183 5.973752 4.413338 3.780067 2.421859 28 C 7.448059 6.309129 5.212714 4.271647 2.796002 29 C 6.485981 5.518661 4.950504 3.764364 2.421356 30 C 5.126644 4.133743 3.767914 2.485200 1.399609 31 C 8.826253 7.727456 6.624513 5.707399 4.231768 32 H 6.316482 7.332819 9.050958 9.468564 10.898723 33 H 5.016046 6.466415 8.799969 8.614028 9.790200 34 H 2.971209 3.096383 4.332385 4.714730 6.047593 35 H 4.850398 5.234666 6.645148 6.196270 6.860717 36 H 1.085227 2.126336 4.476437 3.904949 4.939088 37 H 4.931833 3.482611 1.080050 2.210054 2.943451 38 H 6.288682 4.841546 2.741224 2.737984 2.161548 39 H 8.219744 6.866714 5.076362 4.654756 3.404988 40 H 6.946438 6.154464 5.889951 4.632262 3.404487 41 H 4.473648 3.736780 4.030951 2.675085 2.145756 42 H 2.759266 4.155369 6.491046 6.216745 7.364364 43 H 3.070924 4.102890 6.084179 6.130032 7.410180 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925187 13.244525 13.626100 12.746473 11.371685 33 H 11.060854 12.184978 12.180630 11.044752 9.796987 34 H 7.017593 8.281316 8.690328 7.937527 6.609310 35 H 8.038196 8.858674 8.655733 7.581663 6.610458 36 H 6.244458 7.311364 7.309771 6.235537 4.948762 37 H 2.926239 4.256596 5.285914 5.303288 4.303238 38 H 1.084525 2.131928 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155561 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084135 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609031 9.727008 9.768419 8.695811 7.430441 43 H 8.481494 9.702609 9.978583 9.090972 7.778210 31 32 33 34 35 31 C 0.000000 32 H 15.036651 0.000000 33 H 13.469533 4.163366 0.000000 34 H 10.079644 5.524264 6.068537 0.000000 35 H 9.762582 8.060119 7.049503 4.189893 0.000000 36 H 8.627199 6.889811 4.887916 3.980456 5.092425 37 H 6.626449 9.743837 9.777973 5.032210 7.444378 38 H 4.584407 11.783615 11.266196 6.953002 8.479438 39 H 2.673774 14.058534 13.157756 9.085219 9.811588 40 H 2.675435 13.216630 11.232024 8.522229 7.679809 41 H 4.599265 10.741097 8.923796 6.170418 5.859625 42 H 11.075197 5.193276 2.573656 4.776639 6.230788 43 H 11.339756 4.807812 3.535403 4.763000 7.301816 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585219 2.284105 0.000000 39 H 8.302922 4.712428 2.456400 0.000000 40 H 6.564860 6.320957 4.954605 4.299222 0.000000 41 H 4.165131 4.771868 4.293354 4.954500 2.479074 42 H 2.498142 7.499381 8.825814 10.684663 8.971284 43 H 3.209687 6.966405 8.491396 10.557129 9.544216 41 42 43 41 H 0.000000 42 H 6.631365 0.000000 43 H 7.174286 1.778604 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): 0.3240883 0.0641936 0.0618321 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 2862.2138903964 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 = 2862.1797981698 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000024 0.000024 -0.000016 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1307. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1272 227. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1307. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2124 390. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 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 0.000001033 -0.000000397 0.000000016 2 9 -0.000000086 -0.000001716 0.000000124 3 9 -0.000000964 0.000000568 -0.000000287 4 8 0.000001232 0.000000269 -0.000000625 5 1 0.000000905 0.000000649 0.000000577 6 7 0.000000794 0.000001346 -0.000000120 7 7 0.000000153 0.000000734 0.000000471 8 7 0.000000662 0.000000928 -0.000000380 9 7 0.000000064 0.000000274 0.000000337 10 7 -0.000000811 -0.000001083 0.000000152 11 6 0.000000749 0.000001616 0.000000312 12 6 -0.000000989 0.000001906 -0.000000700 13 6 0.000000268 0.000001303 -0.000000045 14 6 0.000000044 0.000000334 0.000000276 15 6 0.000000142 0.000000131 0.000000269 16 6 0.000000017 -0.000000640 -0.000000087 17 6 -0.000000598 -0.000001579 -0.000000139 18 6 -0.000001255 -0.000000219 0.000000009 19 6 -0.000001659 -0.000000724 -0.000000039 20 6 -0.000000980 0.000000135 0.000000067 21 6 0.000000009 0.000000895 -0.000000673 22 6 0.000000445 -0.000000111 0.000000205 23 6 0.000000966 -0.000000652 0.000000197 24 6 0.000000575 -0.000000381 0.000000008 25 6 0.000000146 -0.000000576 -0.000000114 26 6 0.000000661 -0.000000969 0.000000018 27 6 0.000000109 -0.000001453 0.000000030 28 6 -0.000000304 -0.000000841 0.000000118 29 6 -0.000000399 -0.000000101 -0.000000359 30 6 -0.000000501 -0.000000267 -0.000000083 31 6 -0.000000743 -0.000000619 -0.000000011 32 1 0.000000970 0.000000855 0.000000327 33 1 -0.000000725 0.000001625 -0.000000017 34 1 0.000000548 -0.000000666 0.000000038 35 1 -0.000001409 -0.000001664 -0.000000061 36 1 -0.000000445 0.000000612 0.000000045 37 1 0.000001558 -0.000000575 0.000000032 38 1 0.000001124 -0.000000566 0.000000106 39 1 0.000000648 -0.000000975 0.000000010 40 1 -0.000001243 -0.000000527 -0.000000039 41 1 -0.000000805 -0.000000291 0.000000116 42 1 -0.000000344 0.000001549 -0.000000095 43 1 0.000000438 0.000001865 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001906 RMS 0.000000740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000585 RMS 0.000000181 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= -7.28D-12 DEPred=-1.62D-11 R= 4.50D-01 Trust test= 4.50D-01 RLast= 9.39D-05 DXMaxT set to 1.03D-01 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00073 0.00321 0.00462 0.00982 0.01233 Eigenvalues --- 0.01321 0.01478 0.01684 0.01763 0.01802 Eigenvalues --- 0.01861 0.01912 0.01945 0.02053 0.02101 Eigenvalues --- 0.02116 0.02154 0.02162 0.02186 0.02196 Eigenvalues --- 0.02211 0.02216 0.02267 0.02361 0.02392 Eigenvalues --- 0.02416 0.02512 0.02519 0.02581 0.02705 Eigenvalues --- 0.02903 0.03411 0.04222 0.05160 0.05243 Eigenvalues --- 0.05773 0.06306 0.06525 0.06748 0.07022 Eigenvalues --- 0.08029 0.08628 0.09217 0.10369 0.12372 Eigenvalues --- 0.13001 0.14542 0.15759 0.15857 0.15995 Eigenvalues --- 0.16003 0.16004 0.16008 0.16049 0.16101 Eigenvalues --- 0.16555 0.17254 0.17986 0.19672 0.20541 Eigenvalues --- 0.21963 0.22494 0.22657 0.22892 0.23726 Eigenvalues --- 0.23874 0.23981 0.24382 0.24710 0.24749 Eigenvalues --- 0.25005 0.25092 0.25270 0.26034 0.27003 Eigenvalues --- 0.29256 0.29885 0.30070 0.31040 0.32514 Eigenvalues --- 0.32775 0.33334 0.34376 0.34760 0.34968 Eigenvalues --- 0.35057 0.35168 0.35289 0.35355 0.35395 Eigenvalues --- 0.35422 0.35461 0.35582 0.35771 0.35961 Eigenvalues --- 0.36025 0.36116 0.37405 0.40527 0.40593 Eigenvalues --- 0.42309 0.42526 0.43910 0.45818 0.46489 Eigenvalues --- 0.46960 0.47272 0.48131 0.49009 0.49990 Eigenvalues --- 0.50441 0.51022 0.51409 0.52558 0.53160 Eigenvalues --- 0.54413 0.56658 0.57283 0.57899 0.61781 Eigenvalues --- 0.64650 0.67099 1.28422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.74913015D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.30772808D-04 Quartic linear search produced a step of -0.33862. Iteration 1 RMS(Cart)= 0.00005598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 -0.00000 0.00000 0.00000 3.24114 R3 2.53443 -0.00000 -0.00000 0.00000 0.00000 2.53443 R4 2.55325 0.00000 -0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 -0.00000 -0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 0.00000 0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 -0.00000 -0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 -0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 -0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 0.00000 -0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 -0.00000 -0.00000 0.00000 0.00000 2.04117 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 -0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.95666 -0.00000 -0.00000 0.00001 0.00001 2.95666 R22 2.78150 -0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80237 -0.00000 0.00000 -0.00001 -0.00001 2.80237 R24 2.78317 -0.00000 0.00000 -0.00000 -0.00000 2.78316 R25 2.98858 -0.00000 -0.00000 0.00001 0.00001 2.98859 R26 2.54340 -0.00000 -0.00000 0.00000 0.00000 2.54340 R27 2.04470 -0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 0.00000 0.00000 -0.00001 -0.00001 2.74415 R29 2.54470 -0.00000 -0.00000 0.00001 0.00001 2.54470 R30 2.05629 -0.00000 -0.00000 0.00000 0.00000 2.05629 R31 2.51805 0.00000 -0.00000 0.00001 0.00001 2.51806 R32 2.79109 0.00000 0.00000 -0.00000 -0.00000 2.79108 R33 2.05078 -0.00000 -0.00000 0.00000 0.00000 2.05078 R34 2.58372 0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 -0.00000 -0.00000 0.00000 0.00000 2.04100 R36 2.78884 -0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 0.00000 -0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 -0.00000 -0.00000 0.00000 0.00000 2.04946 R41 2.64438 0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 -0.00000 -0.00000 0.00000 0.00000 2.04854 R43 2.64333 0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 -0.00000 0.00000 0.00000 0.00000 2.61929 R46 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 R47 2.04733 -0.00000 -0.00000 0.00000 0.00000 2.04734 A1 1.55291 -0.00000 -0.00000 -0.00000 -0.00000 1.55291 A2 1.86620 -0.00000 -0.00000 0.00000 0.00000 1.86620 A3 1.79354 -0.00000 -0.00000 -0.00000 -0.00000 1.79354 A4 1.79262 -0.00000 -0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 -0.00000 -0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 0.00000 -0.00000 0.00000 0.00000 2.27901 A8 1.95045 -0.00000 -0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 -0.00000 -0.00000 -0.00000 -0.00000 2.15754 A11 2.12359 -0.00000 -0.00000 -0.00000 -0.00000 2.12358 A12 1.92772 0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 -0.00000 -0.00000 0.00000 0.00000 2.14420 A15 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 -0.00000 -0.00000 0.00000 0.00000 1.88721 A17 1.90440 0.00000 -0.00000 -0.00000 -0.00000 1.90440 A18 1.95828 -0.00000 -0.00000 0.00000 0.00000 1.95828 A19 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A20 1.90840 0.00000 -0.00000 0.00000 0.00000 1.90840 A21 1.97400 0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 -0.00000 0.00000 -0.00001 -0.00001 2.01215 A23 2.00480 0.00000 0.00000 -0.00000 -0.00000 2.00479 A24 2.11733 -0.00000 -0.00000 0.00000 0.00000 2.11733 A25 2.10779 -0.00000 -0.00000 0.00001 0.00001 2.10780 A26 2.03244 0.00000 0.00000 -0.00000 -0.00000 2.03243 A27 2.16533 -0.00000 0.00000 -0.00000 -0.00000 2.16532 A28 1.94476 0.00000 -0.00000 0.00001 0.00000 1.94477 A29 2.07638 -0.00000 -0.00000 0.00001 0.00001 2.07639 A30 2.09343 0.00000 0.00000 -0.00001 -0.00001 2.09342 A31 2.10027 0.00000 0.00000 -0.00000 -0.00000 2.10027 A32 2.08071 -0.00000 -0.00000 0.00000 0.00000 2.08072 A33 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A34 2.11110 0.00000 0.00000 -0.00000 -0.00000 2.11110 A35 2.07641 0.00000 -0.00000 0.00000 0.00000 2.07641 A36 2.07951 -0.00000 -0.00000 0.00000 0.00000 2.07952 A37 2.02342 -0.00000 -0.00000 0.00001 0.00001 2.02343 A38 2.06780 -0.00000 0.00000 -0.00000 -0.00000 2.06779 A39 2.17382 0.00000 0.00000 -0.00001 -0.00001 2.17381 A40 2.14725 0.00000 0.00000 -0.00002 -0.00002 2.14723 A41 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06575 A42 2.12385 0.00000 0.00000 -0.00000 -0.00000 2.12385 A43 2.08623 -0.00000 -0.00000 0.00001 0.00001 2.08624 A44 2.19222 0.00000 0.00000 0.00001 0.00001 2.19224 A45 2.03031 -0.00000 0.00000 -0.00000 -0.00000 2.03030 A46 2.13710 -0.00000 -0.00000 0.00000 0.00000 2.13710 A47 1.93155 0.00000 0.00000 -0.00001 -0.00001 1.93154 A48 1.94176 -0.00000 -0.00000 -0.00000 -0.00000 1.94176 A49 1.99250 0.00000 0.00000 0.00000 0.00000 1.99250 A50 2.19631 0.00000 -0.00000 0.00001 0.00001 2.19632 A51 2.09429 -0.00000 -0.00000 -0.00001 -0.00001 2.09428 A52 1.93264 0.00000 0.00000 0.00000 0.00000 1.93264 A53 2.10343 0.00000 -0.00000 -0.00000 -0.00000 2.10343 A54 2.24705 -0.00000 -0.00000 -0.00000 -0.00000 2.24705 A55 1.99621 0.00000 -0.00000 -0.00000 -0.00000 1.99621 A56 2.07704 -0.00000 -0.00000 -0.00000 -0.00000 2.07704 A57 2.20988 -0.00000 0.00000 0.00000 0.00000 2.20988 A58 2.11982 -0.00000 0.00000 0.00000 0.00000 2.11982 A59 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A60 2.07627 0.00000 -0.00000 0.00000 -0.00000 2.07627 A61 2.10805 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-4.491522D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675876 5.266866 7.282217 2 9 0 -1.112079 8.030569 3.892135 3 9 0 3.895952 9.710011 3.958874 4 8 0 3.114765 5.646217 4.846704 5 1 0 3.306577 5.419881 3.914990 6 7 0 5.274049 7.430810 0.935006 7 7 0 4.410529 6.014527 2.459431 8 7 0 4.980443 7.078966 3.073798 9 7 0 2.050538 7.512650 8.466856 10 7 0 -0.484110 9.387411 15.401921 11 6 0 4.610235 6.276222 1.179771 12 6 0 5.483987 7.909672 2.148449 13 6 0 4.949466 7.185138 4.522155 14 6 0 3.544691 6.939792 5.041693 15 6 0 2.434314 8.036690 4.932850 16 6 0 1.071806 7.565173 4.585887 17 6 0 0.122069 8.444025 4.215629 18 6 0 0.362450 9.864314 4.399257 19 6 0 1.650034 10.255196 4.347611 20 6 0 2.671531 9.404761 4.441719 21 6 0 3.085497 7.562531 6.293829 22 6 0 2.306303 6.890269 7.353254 23 6 0 1.026328 5.483226 8.854788 24 6 0 1.324866 6.728189 9.334693 25 6 0 0.937755 7.281966 10.646728 26 6 0 0.400397 6.469931 11.652755 27 6 0 0.030980 7.006661 12.875488 28 6 0 0.201143 8.375262 13.112439 29 6 0 0.743948 9.195430 12.117801 30 6 0 1.108022 8.648373 10.897408 31 6 0 -0.177875 8.935570 14.378864 32 1 0 4.264349 5.609214 0.403780 33 1 0 5.980150 8.834893 2.399931 34 1 0 0.846383 6.508812 4.649386 35 1 0 -0.458772 10.489100 4.744644 36 1 0 3.720693 8.339996 6.705889 37 1 0 0.459270 4.694712 9.327228 38 1 0 0.277579 5.404651 11.490613 39 1 0 -0.383030 6.371231 13.650066 40 1 0 0.876425 10.255203 12.304023 41 1 0 1.529315 9.276657 10.121821 42 1 0 5.323237 8.167784 4.797247 43 1 0 5.598912 6.417446 4.951374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186849 0.000000 3 F 5.976193 5.282552 0.000000 4 O 2.854126 4.945963 4.232365 0.000000 5 H 3.744438 5.132322 4.330647 0.977809 0.000000 6 N 7.610295 7.063069 4.029601 4.811305 4.098181 7 N 5.594335 6.051137 4.021159 2.741118 1.921189 8 N 5.649306 6.220454 2.980248 2.945627 2.502398 9 N 2.566571 5.585558 5.343767 4.209709 5.164959 10 N 9.358099 11.606487 12.256930 11.762697 12.730286 11 C 6.846102 6.571113 4.474876 4.009955 3.148693 12 C 6.916770 6.823719 3.006778 4.244646 3.749779 13 C 4.691919 6.152561 2.793235 2.416555 2.486738 14 C 3.363198 4.919023 2.994994 1.377024 1.906905 15 C 3.710347 3.695948 2.425905 2.486925 2.940165 16 C 3.594067 2.338213 3.601287 2.814978 3.169634 17 C 4.681092 1.341162 3.988838 4.145144 4.401922 18 C 5.583285 2.407079 3.564180 5.056460 5.353072 19 C 5.787574 3.575708 2.343607 4.861812 5.129480 20 C 5.116829 4.062777 1.351119 3.806196 4.069398 21 C 2.869499 4.858687 3.274220 2.401518 3.209159 22 C 1.742964 4.996495 4.690388 2.912743 3.870949 23 C 1.715139 5.974083 7.076045 4.522485 5.441061 24 C 2.543881 6.103796 6.663420 4.951409 5.917096 25 C 3.990661 7.098362 7.705434 6.407442 7.375294 26 C 4.709121 8.059181 9.050571 7.373509 8.331956 27 C 6.084180 9.113485 10.087225 8.707578 9.671500 28 C 6.769672 9.319731 9.960970 9.179285 10.147466 29 C 6.299601 8.512539 8.761735 8.431283 9.386583 30 C 4.982635 7.374577 7.552673 7.046345 8.000685 31 C 8.201108 10.567083 11.214812 10.607704 11.575583 32 H 7.357329 6.851099 5.439756 4.589389 3.644417 33 H 7.422554 7.292004 2.745909 4.936070 4.594095 34 H 3.026928 2.593211 4.474858 2.434864 2.788846 35 H 6.186091 2.682901 4.493110 6.019477 6.368921 36 H 3.735982 5.600772 3.074694 3.328688 4.060502 37 H 2.447357 6.567900 8.110685 5.294535 6.158355 38 H 4.436757 8.158643 9.399778 7.228382 8.158745 39 H 6.782936 9.924824 11.107490 9.500495 10.454184 40 H 7.123283 8.925413 8.891360 9.047901 9.983078 41 H 4.915613 6.880312 6.615941 6.597015 7.520514 42 H 5.281444 6.500103 2.262404 3.352327 3.520833 43 H 4.706047 6.982947 3.837461 2.603217 2.706294 6 7 8 9 10 6 N 0.000000 7 N 2.252864 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193075 6.625940 6.152845 0.000000 10 N 15.693193 14.242257 13.681114 7.618024 0.000000 11 C 1.354117 1.321324 2.090165 7.821919 15.424053 12 C 1.321297 2.200136 1.341603 7.201976 14.610147 13 C 3.610172 2.432203 1.452573 4.906294 12.358927 14 C 4.482929 2.876433 2.439951 3.780530 11.382285 15 C 4.941047 3.756643 3.294857 3.593202 10.951853 16 C 5.568287 4.251281 4.219034 4.002824 11.078268 17 C 6.191283 5.232359 5.174066 4.760188 11.242356 18 C 6.484348 5.913605 5.553455 4.992527 11.045485 19 C 5.723330 5.400817 4.775213 4.964890 11.291828 20 C 4.792350 4.295029 3.551283 4.490818 11.405454 21 C 5.789999 4.342192 3.767393 2.407421 9.951363 22 C 7.091799 5.398536 5.049790 1.301108 8.877114 23 C 9.195605 7.255045 7.183401 2.306092 7.771039 24 C 9.308301 7.569667 7.258450 1.376634 6.866958 25 C 10.636876 8.983228 8.586838 2.458321 5.391332 26 C 11.812956 10.040207 9.744037 3.736333 4.832213 27 C 13.047788 11.342795 10.980689 4.875518 3.509438 28 C 13.225590 11.695238 11.193588 5.074033 2.595331 29 C 12.193875 10.809535 10.208883 4.227094 3.511471 30 C 10.866816 9.436268 8.869473 2.843552 4.834428 31 C 14.585098 13.101863 12.564224 6.476292 1.159563 32 H 2.149397 2.100321 3.130808 8.575385 16.179211 33 H 2.148496 3.228269 2.129975 7.348316 14.530783 34 H 5.852429 4.212286 4.460718 4.126834 11.210422 35 H 7.532046 6.996720 6.633687 5.386163 10.714099 36 H 6.045049 4.890407 4.045893 2.564162 9.715885 37 H 10.054735 8.032495 8.076574 3.348604 7.733905 38 H 11.852884 9.950651 9.785859 4.090251 5.633905 39 H 13.957005 12.179316 11.879612 5.838729 3.489492 40 H 12.512826 11.286682 10.589074 4.860451 3.493007 41 H 10.090973 8.812213 8.149525 2.474329 5.652044 42 H 3.932232 3.306801 2.067198 4.960422 12.152032 43 H 4.154955 2.790050 2.084563 5.113614 12.451417 11 12 13 14 15 11 C 0.000000 12 C 2.090439 0.000000 13 C 3.480335 2.538728 0.000000 14 C 4.060806 3.615576 1.517731 0.000000 15 C 4.681825 4.131528 2.686969 1.564599 0.000000 16 C 5.077745 5.052437 3.896760 2.591143 1.482950 17 C 5.836046 5.771388 4.998252 3.828765 2.454955 18 C 6.425198 5.925951 5.313549 4.369463 2.813815 19 C 5.884746 5.003698 4.510208 3.881156 2.424741 20 C 4.917991 3.924830 3.181539 2.682993 1.472787 21 C 5.489354 4.801815 2.599161 1.471906 1.581495 22 C 6.617934 6.182787 3.884377 2.622856 2.681235 23 C 8.507591 8.410311 6.087629 4.796189 4.887146 24 C 8.803447 8.386673 6.042107 4.837588 4.724327 25 C 10.204014 9.658311 7.322131 6.191092 5.954636 26 C 11.289095 10.874170 8.488287 7.335769 7.193655 27 C 12.581451 12.067314 9.695439 8.585976 8.361965 28 C 12.893201 12.179257 9.887162 8.853070 8.485715 29 C 11.962878 11.113465 8.911874 7.937466 7.471514 30 C 10.598352 9.810149 7.585619 6.568562 6.140778 31 C 14.290353 13.516367 11.247593 10.248092 9.841681 32 H 1.080139 3.134245 4.462503 4.878379 5.454736 33 H 3.148374 1.079563 2.878860 4.062237 4.430097 34 H 5.124345 5.452014 4.160397 2.760529 2.221776 35 H 7.493430 6.979259 6.341507 5.358502 3.797326 36 H 5.965604 4.905572 2.759035 2.181994 2.211432 37 H 9.279695 9.333735 7.032269 5.738120 5.863460 38 H 11.218066 10.984436 8.576484 7.390484 7.388057 39 H 13.433167 13.002918 10.602676 9.479153 9.311339 40 H 12.390424 11.395912 9.304431 8.417424 7.853852 41 H 9.922446 9.004595 6.886810 5.943937 5.411281 42 H 4.143973 2.666194 1.086726 2.175073 2.895073 43 H 3.901592 3.177473 1.093325 2.121515 3.554852 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413310 1.452144 0.000000 19 C 2.761764 2.373275 1.346598 0.000000 20 C 2.442128 2.733841 2.354750 1.332498 0.000000 21 C 2.640459 3.725299 4.037647 3.619220 2.644899 22 C 3.104481 4.126709 4.620563 4.559310 3.864337 23 C 4.749746 5.577259 6.283823 6.593583 6.128646 24 C 4.828638 5.531332 5.926218 6.116902 5.737485 25 C 6.068935 6.585952 6.784570 7.001878 6.783389 26 C 7.182686 7.699699 8.008528 8.321956 8.109890 27 C 8.373335 8.778808 8.951120 9.268171 9.157065 28 C 8.609088 8.897428 8.840976 9.080509 9.074363 29 C 7.713298 7.962140 7.756860 7.894298 7.917172 30 C 6.403900 6.757221 6.652846 6.765759 6.685252 31 C 9.967050 10.179535 10.037285 10.281473 10.348241 32 H 5.613209 6.302763 7.021006 6.631259 5.766126 33 H 5.521089 6.145457 6.051079 4.955867 3.929454 34 H 1.082010 2.111356 3.399433 3.843476 3.429404 35 H 3.304122 2.190791 1.088143 2.158566 3.326612 36 H 3.480138 4.377478 4.349930 3.676560 2.713103 37 H 5.576295 6.348189 7.142763 7.558669 7.137706 38 H 7.278317 7.885897 8.377537 8.742647 8.450964 39 H 9.257505 9.672653 9.916393 10.283686 10.164954 40 H 8.175822 8.322952 7.931096 7.993932 8.109344 41 H 5.812492 6.128354 5.869809 5.857782 5.795224 42 H 4.299125 5.240871 5.257947 4.248750 2.947551 43 H 4.684607 5.885928 6.293351 5.539539 4.213474 21 22 23 24 25 21 C 0.000000 22 C 1.476978 0.000000 23 C 3.888727 2.423367 0.000000 24 C 3.611483 2.217113 1.367248 0.000000 25 C 4.862020 3.587940 2.540543 1.475791 0.000000 26 C 6.092753 4.721745 3.032161 2.508935 1.400088 27 C 7.277177 5.973751 4.413344 3.780068 2.421860 28 C 7.448052 6.309130 5.212716 4.271648 2.796003 29 C 6.485974 5.518661 4.950500 3.764364 2.421356 30 C 5.126637 4.133743 3.767908 2.485198 1.399608 31 C 8.826246 7.727457 6.624515 5.707401 4.231770 32 H 6.316472 7.332819 9.050977 9.468573 10.898729 33 H 5.016010 6.466384 8.799954 8.613988 9.790147 34 H 2.971220 3.096414 4.332391 4.714783 6.047663 35 H 4.850425 5.234698 6.645117 6.196319 6.860801 36 H 1.085228 2.126332 4.476439 3.904936 4.939067 37 H 4.931832 3.482610 1.080050 2.210054 2.943452 38 H 6.288674 4.841541 2.741236 2.737983 2.161547 39 H 8.219739 6.866713 5.076371 4.654758 3.404989 40 H 6.946431 6.154465 5.889946 4.632262 3.404487 41 H 4.473640 3.736779 4.030942 2.675081 2.145755 42 H 2.759269 4.155371 6.491064 6.216737 7.364343 43 H 3.070938 4.102910 6.084236 6.130050 7.410184 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408458 1.399347 0.000000 29 C 2.786152 2.423453 1.398792 0.000000 30 C 2.411824 2.787120 2.409021 1.386066 0.000000 31 C 3.720946 2.454475 1.435768 2.455543 3.722438 32 H 11.925201 13.244537 13.626103 12.746468 11.371681 33 H 11.060807 12.184923 12.180559 11.044672 9.796914 34 H 7.017664 8.281394 8.690411 7.937609 6.609384 35 H 8.038277 8.858773 8.655853 7.581791 6.610569 36 H 6.244438 7.311342 7.309745 6.235509 4.948735 37 H 2.926251 4.256606 5.285916 5.303282 4.303230 38 H 1.084526 2.131930 3.385365 3.870513 3.400480 39 H 2.147731 1.084042 2.155560 3.404998 3.871142 40 H 3.870276 3.405052 2.154930 1.084135 2.148046 41 H 3.390565 3.870474 3.394164 2.146470 1.083403 42 H 8.609010 9.726981 9.768384 8.695772 7.430408 43 H 8.481499 9.702609 9.978574 9.090959 7.778204 31 32 33 34 35 31 C 0.000000 32 H 15.036654 0.000000 33 H 13.469455 4.163364 0.000000 34 H 10.079732 5.524214 6.068465 0.000000 35 H 9.762712 8.060041 7.049383 4.189892 0.000000 36 H 8.627171 6.889797 4.887877 3.980465 5.092451 37 H 6.626451 9.743862 9.777968 5.032198 7.444313 38 H 4.584411 11.783635 11.266160 6.953064 8.479500 39 H 2.673774 14.058552 13.157706 9.085298 9.811683 40 H 2.675434 13.216619 11.231932 8.522313 7.679952 41 H 4.599266 10.741083 8.923714 6.170487 5.859739 42 H 11.075157 5.193272 2.573653 4.776638 6.230802 43 H 11.339743 4.807797 3.535428 4.762991 7.301824 36 37 38 39 40 36 H 0.000000 37 H 5.549450 0.000000 38 H 6.585201 2.284132 0.000000 39 H 8.302901 4.712443 2.456404 0.000000 40 H 6.564829 6.320948 4.954605 4.299220 0.000000 41 H 4.165101 4.771854 4.293351 4.954500 2.479077 42 H 2.498143 7.499409 8.825798 10.684638 8.971239 43 H 3.209708 6.966479 8.491406 10.557131 9.544197 41 42 43 41 H 0.000000 42 H 6.631329 0.000000 43 H 7.174275 1.778605 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): 0.3240875 0.0641934 0.0618324 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 2862.2147517002 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 = 2862.1806594276 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000054 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2110. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2130 1845. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2110. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2602 589. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 5 cycles NFock= 5 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 0.000002176 -0.000000041 0.000000417 2 9 0.000000590 -0.000001159 0.000000069 3 9 -0.000000665 0.000000990 -0.000000471 4 8 0.000001047 0.000000010 0.000000470 5 1 0.000000830 0.000000994 0.000000228 6 7 -0.000001535 0.000001567 0.000000830 7 7 0.000001421 0.000001392 -0.000001242 8 7 -0.000000281 0.000002747 0.000001231 9 7 0.000000325 0.000000434 -0.000000727 10 7 -0.000001017 -0.000001171 0.000000139 11 6 0.000000800 -0.000000387 -0.000001668 12 6 0.000001487 0.000001109 -0.000000716 13 6 0.000000861 0.000001739 0.000000065 14 6 -0.000000915 -0.000000851 0.000000793 15 6 0.000001234 0.000000241 0.000000812 16 6 0.000000224 -0.000000735 0.000000329 17 6 -0.000001583 -0.000002408 -0.000000254 18 6 -0.000000879 0.000001025 -0.000000172 19 6 -0.000002183 -0.000002390 0.000000029 20 6 -0.000001605 0.000000942 0.000000065 21 6 -0.000000063 0.000001235 -0.000001351 22 6 -0.000000435 0.000000754 -0.000000211 23 6 0.000000097 -0.000001162 0.000000468 24 6 0.000000554 -0.000001014 0.000000241 25 6 0.000000051 -0.000001219 -0.000000070 26 6 0.000000076 -0.000001116 0.000000795 27 6 0.000000407 -0.000002076 -0.000000430 28 6 -0.000000611 -0.000000510 0.000000509 29 6 -0.000000463 -0.000000175 -0.000001063 30 6 -0.000000186 0.000001125 0.000000657 31 6 -0.000000066 -0.000000906 -0.000000860 32 1 0.000000928 0.000000934 0.000000316 33 1 -0.000000775 0.000001267 0.000000021 34 1 0.000000591 -0.000000313 -0.000000049 35 1 -0.000001494 -0.000001714 -0.000000066 36 1 -0.000000477 0.000000351 0.000000197 37 1 0.000001764 -0.000000512 0.000000146 38 1 0.000001198 -0.000000463 0.000000299 39 1 0.000000832 -0.000001126 -0.000000138 40 1 -0.000001244 -0.000000522 -0.000000213 41 1 -0.000000990 -0.000000267 0.000000362 42 1 -0.000000253 0.000001241 0.000000011 43 1 0.000000223 0.000002142 0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002747 RMS 0.000000975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001351 RMS 0.000000446 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 23 24 25 26 DE= 1.69D-10 DEPred=-4.49D-11 R=-3.76D+00 Trust test=-3.76D+00 RLast= 2.80D-04 DXMaxT set to 5.15D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 -1 0 0 Eigenvalues --- 0.00083 0.00310 0.00317 0.01032 0.01259 Eigenvalues --- 0.01298 0.01517 0.01674 0.01764 0.01802 Eigenvalues --- 0.01843 0.01892 0.01920 0.02041 0.02099 Eigenvalues --- 0.02116 0.02154 0.02164 0.02186 0.02201 Eigenvalues --- 0.02213 0.02222 0.02268 0.02357 0.02394 Eigenvalues --- 0.02430 0.02513 0.02517 0.02597 0.02665 Eigenvalues --- 0.03061 0.03389 0.04754 0.05064 0.05217 Eigenvalues --- 0.05745 0.06176 0.06349 0.06668 0.07151 Eigenvalues --- 0.08131 0.08797 0.09221 0.10659 0.12379 Eigenvalues --- 0.13002 0.14066 0.15804 0.15868 0.15990 Eigenvalues --- 0.15997 0.16004 0.16010 0.16021 0.16129 Eigenvalues --- 0.16482 0.17384 0.17938 0.20411 0.20672 Eigenvalues --- 0.21983 0.22432 0.22830 0.22898 0.23790 Eigenvalues --- 0.23869 0.24360 0.24540 0.24804 0.24917 Eigenvalues --- 0.25004 0.25297 0.25489 0.26031 0.27375 Eigenvalues --- 0.29242 0.29940 0.30641 0.31113 0.32460 Eigenvalues --- 0.32973 0.33586 0.34362 0.34828 0.34976 Eigenvalues --- 0.35099 0.35145 0.35310 0.35375 0.35394 Eigenvalues --- 0.35428 0.35476 0.35588 0.35789 0.35891 Eigenvalues --- 0.36008 0.36164 0.36954 0.40556 0.41604 Eigenvalues --- 0.42393 0.42580 0.44403 0.45810 0.46561 Eigenvalues --- 0.46640 0.47650 0.48158 0.49175 0.49756 Eigenvalues --- 0.50667 0.51096 0.51566 0.52684 0.53123 Eigenvalues --- 0.54300 0.56552 0.57108 0.57933 0.61612 Eigenvalues --- 0.64451 0.67685 1.28409 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.68608223D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.28396838D-04 Quartic linear search produced a step of -0.89599. Iteration 1 RMS(Cart)= 0.00009794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 0.00000 0.00000 3.29373 R2 3.24114 -0.00000 -0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 -0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 0.00000 -0.00000 -0.00000 2.55324 R5 1.84779 -0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 -0.00000 0.00000 -0.00000 2.55891 R8 2.49689 0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 0.00000 -0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 0.00000 0.00000 -0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 -0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 -0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 0.00000 2.86810 R19 2.05362 -0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 0.00000 -0.00001 -0.00002 -0.00002 2.95664 R22 2.78150 -0.00000 0.00000 0.00000 0.00001 2.78151 R23 2.80237 0.00000 0.00001 0.00001 0.00001 2.80238 R24 2.78316 0.00000 0.00000 0.00001 0.00001 2.78317 R25 2.98859 -0.00000 -0.00001 -0.00001 -0.00001 2.98858 R26 2.54340 0.00000 -0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 -0.00000 -0.00000 -0.00000 -0.00000 2.04470 R28 2.74415 0.00000 0.00000 0.00001 0.00001 2.74417 R29 2.54470 -0.00000 -0.00001 -0.00001 -0.00001 2.54469 R30 2.05629 -0.00000 -0.00000 -0.00000 -0.00000 2.05629 R31 2.51806 -0.00000 -0.00000 -0.00001 -0.00001 2.51805 R32 2.79108 -0.00000 0.00000 0.00000 0.00000 2.79109 R33 2.05078 -0.00000 -0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 -0.00000 -0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 -0.00000 -0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 -0.00000 -0.00000 0.00000 0.00000 2.78884 R37 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 -0.00000 -0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 -0.00000 -0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71321 -0.00000 -0.00000 -0.00000 -0.00000 2.71321 R45 2.61929 -0.00000 -0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04734 -0.00000 -0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 0.00000 0.00000 0.00000 0.00000 1.55291 A2 1.86620 -0.00000 -0.00000 -0.00001 -0.00001 1.86619 A3 1.79354 0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 0.00000 0.00000 0.00000 0.00001 1.79262 A5 1.90881 -0.00000 -0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 0.00000 0.00000 0.00000 0.00001 2.09514 A7 2.27901 0.00000 -0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 -0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 -0.00000 -0.00000 -0.00000 -0.00001 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12358 0.00000 0.00000 -0.00000 0.00000 2.12359 A12 1.92772 0.00000 0.00000 -0.00000 0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21126 A14 2.14420 -0.00000 -0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 0.00000 0.00000 0.00000 0.00001 1.92756 A16 1.88721 -0.00000 -0.00000 -0.00000 -0.00000 1.88721 A17 1.90440 -0.00000 0.00000 0.00000 0.00001 1.90441 A18 1.95828 -0.00000 -0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 -0.00000 -0.00000 0.00000 0.00000 1.87749 A20 1.90840 0.00000 -0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 -0.00000 0.00000 0.00000 0.00000 1.97400 A22 2.01215 0.00000 0.00000 0.00001 0.00001 2.01216 A23 2.00479 -0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11733 -0.00000 -0.00000 -0.00000 -0.00000 2.11732 A25 2.10780 0.00000 -0.00001 -0.00001 -0.00002 2.10778 A26 2.03243 -0.00000 0.00000 0.00001 0.00001 2.03245 A27 2.16532 0.00000 0.00000 0.00000 0.00000 2.16533 A28 1.94477 -0.00000 -0.00000 -0.00001 -0.00001 1.94476 A29 2.07639 -0.00000 -0.00001 -0.00001 -0.00002 2.07637 A30 2.09342 0.00000 0.00001 0.00001 0.00002 2.09343 A31 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A32 2.08072 -0.00000 -0.00000 -0.00000 -0.00001 2.08071 A33 2.10207 -0.00000 0.00000 0.00000 0.00000 2.10207 A34 2.11110 0.00000 0.00000 0.00000 0.00001 2.11111 A35 2.07641 -0.00000 -0.00000 -0.00000 -0.00000 2.07641 A36 2.07952 -0.00000 -0.00000 -0.00000 -0.00000 2.07951 A37 2.02343 -0.00000 -0.00001 -0.00002 -0.00002 2.02341 A38 2.06779 0.00000 0.00000 0.00000 0.00001 2.06780 A39 2.17381 0.00000 0.00001 0.00001 0.00001 2.17383 A40 2.14723 0.00000 0.00002 0.00002 0.00004 2.14727 A41 2.06575 0.00000 0.00000 0.00001 0.00001 2.06576 A42 2.12385 -0.00000 0.00000 0.00001 0.00001 2.12386 A43 2.08624 -0.00000 -0.00001 -0.00002 -0.00003 2.08622 A44 2.19224 -0.00000 -0.00001 -0.00000 -0.00001 2.19222 A45 2.03030 0.00000 0.00000 0.00000 0.00001 2.03031 A46 2.13710 0.00000 -0.00000 -0.00000 -0.00001 2.13710 A47 1.93154 0.00000 0.00001 0.00001 0.00002 1.93156 A48 1.94176 0.00000 0.00000 -0.00000 0.00000 1.94176 A49 1.99250 -0.00000 -0.00000 -0.00000 -0.00000 1.99250 A50 2.19632 -0.00000 -0.00001 -0.00000 -0.00001 2.19631 A51 2.09428 0.00000 0.00001 0.00000 0.00001 2.09429 A52 1.93264 -0.00000 -0.00000 -0.00000 -0.00000 1.93264 A53 2.10343 0.00000 0.00000 -0.00000 0.00000 2.10343 A54 2.24705 0.00000 0.00000 0.00000 0.00000 2.24705 A55 1.99621 0.00000 0.00000 -0.00000 -0.00000 1.99621 A56 2.07704 0.00000 0.00000 -0.00000 0.00000 2.07704 A57 2.20988 -0.00000 -0.00000 0.00000 -0.00000 2.20988 A58 2.11982 -0.00000 -0.00000 0.00000 -0.00000 2.11982 A59 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A60 2.07627 0.00000 0.00000 -0.00000 -0.00000 2.07627 A61 2.10805 -0.00000 0.00000 0.00000 0.00000 2.10805 A62 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A63 2.07403 -0.00000 -0.00000 -0.00000 -0.00000 2.07403 A64 2.08966 -0.00000 -0.00000 -0.00000 -0.00000 2.08966 A65 2.10057 -0.00000 -0.00000 -0.00000 -0.00000 2.10057 A66 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A67 2.09467 0.00000 0.00000 -0.00000 0.00000 2.09467 A68 2.09316 -0.00000 -0.00000 0.00000 -0.00000 2.09316 A69 2.09534 -0.00000 0.00000 0.00000 0.00000 2.09535 A70 2.09046 -0.00000 -0.00000 0.00000 -0.00000 2.09046 A71 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A72 2.10013 -0.00000 -0.00000 -0.00000 -0.00000 2.10013 A73 2.10722 -0.00000 -0.00000 0.00000 0.00000 2.10722 A74 2.07744 0.00000 0.00000 -0.00000 0.00000 2.07744 A75 2.09852 -0.00000 -0.00000 -0.00000 -0.00000 2.09852 A76 3.14096 -0.00000 -0.00000 -0.00000 -0.00001 3.14096 A77 3.14169 -0.00000 -0.00000 0.00000 -0.00000 3.14169 D1 0.00885 0.00000 0.00000 0.00000 0.00000 0.00885 D2 3.13653 -0.00000 -0.00003 0.00000 -0.00003 3.13651 D3 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-0.00000 0.00002 0.00006 0.00008 -2.99764 D22 1.21135 -0.00000 0.00003 0.00006 0.00008 1.21143 D23 2.26700 0.00000 0.00005 0.00008 0.00012 2.26712 D24 0.11821 0.00000 0.00005 0.00008 0.00013 0.11833 D25 -1.95591 0.00000 0.00005 0.00008 0.00013 -1.95578 D26 -0.00529 -0.00000 -0.00000 -0.00000 -0.00000 -0.00529 D27 -3.13386 0.00000 0.00003 -0.00000 0.00002 -3.13383 D28 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D29 -3.13412 -0.00000 -0.00001 -0.00000 -0.00001 -3.13413 D30 1.16501 -0.00000 -0.00001 -0.00000 -0.00001 1.16500 D31 -1.33824 -0.00000 -0.00002 -0.00001 -0.00003 -1.33827 D32 -2.64305 -0.00000 -0.00001 -0.00001 -0.00002 -2.64307 D33 -3.01130 0.00000 -0.00001 -0.00001 -0.00002 -3.01132 D34 0.76864 0.00000 -0.00002 -0.00002 -0.00004 0.76860 D35 -0.53617 0.00000 -0.00001 -0.00001 -0.00003 -0.53620 D36 -0.91168 -0.00000 -0.00001 -0.00001 -0.00002 -0.91171 D37 2.86825 -0.00000 -0.00002 -0.00002 -0.00004 2.86821 D38 1.56344 -0.00000 -0.00002 -0.00002 -0.00003 1.56341 D39 -0.03817 -0.00000 0.00001 0.00002 0.00003 -0.03814 D40 -2.58612 -0.00000 0.00001 0.00001 0.00003 -2.58609 D41 2.45218 -0.00000 0.00002 0.00003 0.00005 2.45224 D42 -0.09576 -0.00000 0.00002 0.00002 0.00004 -0.09572 D43 0.07595 0.00000 -0.00000 -0.00001 -0.00002 0.07593 D44 2.66619 -0.00000 -0.00001 -0.00001 -0.00003 2.66617 D45 -2.38828 0.00000 0.00000 -0.00001 -0.00001 -2.38828 D46 0.20196 -0.00000 -0.00001 -0.00001 -0.00002 0.20195 D47 -2.91366 -0.00000 -0.00001 -0.00005 -0.00007 -2.91373 D48 0.24499 -0.00000 -0.00001 -0.00005 -0.00006 0.24494 D49 -0.29314 0.00000 -0.00001 -0.00004 -0.00006 -0.29320 D50 2.86551 0.00000 -0.00001 -0.00003 -0.00004 2.86547 D51 2.25702 0.00000 -0.00002 -0.00006 -0.00008 2.25694 D52 -0.86751 0.00000 -0.00001 -0.00005 -0.00007 -0.86758 D53 0.09154 -0.00000 0.00003 0.00009 0.00012 0.09166 D54 3.10548 -0.00000 0.00001 0.00006 0.00007 3.10555 D55 -2.48197 0.00000 0.00003 0.00007 0.00010 -2.48187 D56 0.53197 -0.00000 0.00001 0.00004 0.00005 0.53203 D57 1.25756 0.00000 0.00004 0.00010 0.00014 1.25770 D58 -2.01168 0.00000 0.00002 0.00007 0.00009 -2.01159 D59 -0.21404 0.00000 0.00002 0.00003 0.00005 -0.21399 D60 -2.55879 0.00000 0.00001 0.00002 0.00003 -2.55876 D61 2.28534 0.00000 0.00002 0.00000 0.00002 2.28536 D62 -0.05941 -0.00000 0.00000 -0.00001 -0.00000 -0.05941 D63 3.13514 -0.00000 0.00000 0.00001 0.00001 3.13515 D64 -0.20061 -0.00000 0.00000 0.00001 0.00002 -0.20059 D65 -0.02372 -0.00000 -0.00000 -0.00000 -0.00000 -0.02372 D66 2.92372 -0.00000 0.00000 0.00001 0.00001 2.92372 D67 -2.82754 0.00000 0.00001 0.00002 0.00002 -2.82752 D68 0.50820 0.00000 0.00001 0.00003 0.00004 0.50824 D69 0.50432 -0.00000 0.00000 0.00001 0.00001 0.50433 D70 -2.44313 -0.00000 0.00001 0.00002 0.00003 -2.44310 D71 -0.26953 0.00000 -0.00000 -0.00001 -0.00001 -0.26954 D72 2.66468 -0.00000 -0.00001 -0.00002 -0.00003 2.66465 D73 2.75028 -0.00000 -0.00002 -0.00005 -0.00008 2.75020 D74 -0.25928 -0.00000 -0.00000 -0.00002 -0.00003 -0.25931 D75 -0.08373 0.00000 0.00008 0.00002 0.00010 -0.08363 D76 3.04321 -0.00000 0.00005 0.00002 0.00007 3.04328 D77 1.24509 0.00000 0.00007 0.00000 0.00008 1.24517 D78 -1.91115 -0.00000 0.00004 0.00000 0.00005 -1.91111 D79 -2.69737 0.00000 0.00009 0.00002 0.00010 -2.69726 D80 0.42957 0.00000 0.00006 0.00002 0.00007 0.42965 D81 0.00920 0.00000 0.00000 -0.00000 0.00000 0.00920 D82 3.13984 0.00000 0.00001 0.00000 0.00001 3.13985 D83 -3.12008 -0.00000 -0.00001 -0.00000 -0.00001 -3.12009 D84 0.01057 -0.00000 0.00000 -0.00000 -0.00000 0.01057 D85 -2.95253 0.00000 -0.00004 -0.00007 -0.00012 -2.95265 D86 0.18979 -0.00000 -0.00005 -0.00007 -0.00012 0.18967 D87 0.20046 -0.00000 -0.00005 -0.00008 -0.00013 0.20034 D88 -2.94040 -0.00000 -0.00005 -0.00007 -0.00013 -2.94053 D89 -3.13179 -0.00000 -0.00001 -0.00000 -0.00001 -3.13180 D90 0.02286 -0.00000 -0.00001 -0.00001 -0.00001 0.02285 D91 0.00908 -0.00000 -0.00000 -0.00000 -0.00000 0.00907 D92 -3.11946 0.00000 -0.00000 -0.00001 -0.00001 -3.11946 D93 3.13371 0.00000 0.00000 0.00000 0.00000 3.13372 D94 -0.00711 0.00000 0.00000 0.00000 0.00001 -0.00710 D95 -0.00717 -0.00000 -0.00000 0.00000 0.00000 -0.00717 D96 3.13519 -0.00000 0.00000 0.00000 0.00000 3.13520 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00476 D98 -3.14000 0.00000 0.00000 -0.00000 0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 0.00001 0.00001 3.12397 D100 -0.01127 -0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 -0.00000 -0.00000 0.00000 -0.00000 -0.00155 D102 -3.13956 0.00000 -0.00000 -0.00000 -0.00000 -3.13956 D103 3.13371 -0.00000 -0.00000 0.00000 0.00000 3.13371 D104 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00343 -0.00000 -0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 0.00000 0.00000 -0.00000 0.00000 -3.13986 D107 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 -0.00000 0.00000 0.00000 -0.00186 D109 0.00099 0.00000 0.00000 -0.00000 0.00000 0.00100 D110 -3.14138 0.00000 0.00000 -0.00000 0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 -0.00000 -0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000550 0.000006 NO RMS Displacement 0.000098 0.000004 NO Predicted change in Energy=-3.405867D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.676043 5.266834 7.282254 2 9 0 -1.112155 8.030610 3.892386 3 9 0 3.895867 9.709978 3.958637 4 8 0 3.114779 5.646226 4.846701 5 1 0 3.306548 5.419904 3.914975 6 7 0 5.274131 7.430727 0.934968 7 7 0 4.410471 6.014547 2.459404 8 7 0 4.980439 7.078964 3.073761 9 7 0 2.050530 7.512679 8.466831 10 7 0 -0.484236 9.387412 15.401861 11 6 0 4.610230 6.276191 1.179741 12 6 0 5.484079 7.909602 2.148403 13 6 0 4.949463 7.185167 4.522117 14 6 0 3.544694 6.939809 5.041669 15 6 0 2.434322 8.036696 4.932847 16 6 0 1.071784 7.565188 4.585960 17 6 0 0.122018 8.444048 4.215800 18 6 0 0.362422 9.864339 4.399440 19 6 0 1.650004 10.255184 4.347677 20 6 0 2.671514 9.404761 4.441672 21 6 0 3.085526 7.562558 6.293814 22 6 0 2.306348 6.890287 7.353248 23 6 0 1.026466 5.483189 8.854813 24 6 0 1.324908 6.728187 9.334685 25 6 0 0.937756 7.281968 10.646706 26 6 0 0.400323 6.469944 11.652703 27 6 0 0.030877 7.006675 12.875425 28 6 0 0.201080 8.375269 13.112397 29 6 0 0.743957 9.195427 12.117788 30 6 0 1.108063 8.648369 10.897407 31 6 0 -0.177970 8.935576 14.378811 32 1 0 4.264313 5.609188 0.403759 33 1 0 5.980302 8.834793 2.399876 34 1 0 0.846368 6.508825 4.649450 35 1 0 -0.458756 10.489122 4.744935 36 1 0 3.720733 8.340017 6.705868 37 1 0 0.459471 4.694643 9.327274 38 1 0 0.277464 5.404671 11.490546 39 1 0 -0.383190 6.371252 13.649978 40 1 0 0.876466 10.255193 12.304026 41 1 0 1.529411 9.276645 10.121845 42 1 0 5.323212 8.167830 4.797182 43 1 0 5.598926 6.417504 4.951358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186878 0.000000 3 F 5.976252 5.282514 0.000000 4 O 2.854088 4.946005 4.232356 0.000000 5 H 3.744402 5.132370 4.330582 0.977809 0.000000 6 N 7.610304 7.063344 4.029538 4.811331 4.098199 7 N 5.594288 6.051226 4.021036 2.741107 1.921181 8 N 5.649272 6.220569 2.980191 2.945631 2.502406 9 N 2.566570 5.585371 5.343894 4.209704 5.164947 10 N 9.358097 11.606171 12.257109 11.762686 12.730267 11 C 6.846088 6.571310 4.474759 4.009966 3.148701 12 C 6.916776 6.823959 3.006779 4.244675 3.749802 13 C 4.691870 6.152604 2.793250 2.416560 2.486754 14 C 3.363172 4.919039 2.995016 1.377025 1.906900 15 C 3.710369 3.695957 2.425917 2.486923 2.940143 16 C 3.594101 2.338215 3.601264 2.815001 3.169643 17 C 4.681114 1.341160 3.988815 4.145174 4.401951 18 C 5.583303 2.407083 3.564178 5.056480 5.353092 19 C 5.787578 3.575688 2.343608 4.861799 5.129455 20 C 5.116866 4.062777 1.351118 3.806195 4.069370 21 C 2.869496 4.858647 3.274312 2.401525 3.209158 22 C 1.742964 4.996405 4.690481 2.912735 3.870936 23 C 1.715139 5.974005 7.076139 4.522454 5.441027 24 C 2.543880 6.103622 6.663543 4.951392 5.917074 25 C 3.990660 7.098129 7.705577 6.407429 7.375274 26 C 4.709115 8.058895 9.050707 7.373497 8.331937 27 C 6.084174 9.113174 10.087373 8.707565 9.671480 28 C 6.769671 9.319441 9.961135 9.179273 10.147447 29 C 6.299605 8.512296 8.761909 8.431271 9.386565 30 C 4.982641 7.374369 7.552840 7.046334 8.000668 31 C 8.201106 10.566776 11.214984 10.607692 11.575564 32 H 7.357312 6.851293 5.439613 4.589393 3.644418 33 H 7.422574 7.292273 2.746007 4.936106 4.594122 34 H 3.026973 2.593219 4.474824 2.434887 2.788851 35 H 6.186085 2.682919 4.493114 6.019481 6.368934 36 H 3.735965 5.600733 3.074857 3.328693 4.060504 37 H 2.447357 6.567852 8.110775 5.294498 6.158314 38 H 4.436749 8.158347 9.399902 7.228373 8.158729 39 H 6.782926 9.924488 11.107633 9.500481 10.454163 40 H 7.123289 8.925192 8.891544 9.047890 9.983060 41 H 4.915624 6.880162 6.616119 6.597006 7.520499 42 H 5.281402 6.500110 2.262452 3.352330 3.520841 43 H 4.705968 6.982989 3.837485 2.603231 2.706344 6 7 8 9 10 6 N 0.000000 7 N 2.252860 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193124 6.625926 6.152859 0.000000 10 N 15.693260 14.242246 13.681142 7.618025 0.000000 11 C 1.354117 1.321324 2.090170 7.821933 15.424071 12 C 1.321297 2.200134 1.341603 7.202037 14.610231 13 C 3.610173 2.432211 1.452575 4.906306 12.358956 14 C 4.482962 2.876417 2.439957 3.780534 11.382294 15 C 4.941128 3.756616 3.294869 3.593178 10.951834 16 C 5.568442 4.251301 4.219093 4.002731 11.078150 17 C 6.191522 5.232421 5.174163 4.760029 11.242128 18 C 6.484591 5.913657 5.553541 4.992362 11.045250 19 C 5.723499 5.400810 4.775252 4.964795 11.291722 20 C 4.792432 4.294987 3.551289 4.490824 11.405472 21 C 5.790044 4.342179 3.767400 2.407427 9.951372 22 C 7.091836 5.398515 5.049790 1.301107 8.877114 23 C 9.195625 7.255004 7.183381 2.306094 7.771037 24 C 9.308339 7.569642 7.258452 1.376636 6.866957 25 C 10.636923 8.983208 8.586850 2.458323 5.391331 26 C 11.813000 10.040191 9.744056 3.736344 4.832209 27 C 13.047837 11.342780 10.980711 4.875525 3.509434 28 C 13.225649 11.695223 11.193609 5.074033 2.595330 29 C 12.193938 10.809520 10.208900 4.227087 3.511474 30 C 10.866875 9.436250 8.869486 2.843544 4.834429 31 C 14.585160 13.101849 12.564249 6.476292 1.159563 32 H 2.149399 2.100322 3.130812 8.575385 16.179207 33 H 2.148497 3.228266 2.129973 7.348404 14.530907 34 H 5.852552 4.212296 4.460762 4.126758 11.210313 35 H 7.532306 6.996774 6.633766 5.385930 10.713752 36 H 6.045093 4.890400 4.045902 2.564187 9.715919 37 H 10.054746 8.032446 8.076544 3.348605 7.733904 38 H 11.852924 9.950639 9.785883 4.090270 5.633896 39 H 13.957051 12.179301 11.879636 5.838739 3.489487 40 H 12.512895 11.286667 10.589090 4.860440 3.493013 41 H 10.091039 8.812196 8.149533 2.474311 5.652045 42 H 3.932230 3.306801 2.067197 4.960443 12.152080 43 H 4.154938 2.790097 2.084569 5.113616 12.451434 11 12 13 14 15 11 C 0.000000 12 C 2.090442 0.000000 13 C 3.480344 2.538727 0.000000 14 C 4.060818 3.615619 1.517732 0.000000 15 C 4.681853 4.131621 2.686955 1.564586 0.000000 16 C 5.077838 5.052589 3.896779 2.591149 1.482957 17 C 5.836206 5.771608 4.998283 3.828774 2.454963 18 C 6.425351 5.926173 5.313563 4.369461 2.813819 19 C 5.884823 5.003867 4.510195 3.881132 2.424721 20 C 4.918004 3.924934 3.181528 2.682989 1.472792 21 C 5.489372 4.801867 2.599153 1.471910 1.581488 22 C 6.617943 6.182830 3.884368 2.622852 2.681226 23 C 8.507581 8.410334 6.087601 4.796173 4.887154 24 C 8.803451 8.386721 6.042106 4.837584 4.724318 25 C 10.204022 9.658371 7.322141 6.191093 5.954621 26 C 11.289101 10.874232 8.488314 7.335776 7.193632 27 C 12.581458 12.067381 9.695468 8.585983 8.361940 28 C 12.893215 12.179330 9.887183 8.853075 8.485696 29 C 11.962896 11.113539 8.911883 7.937468 7.471504 30 C 10.598369 9.810217 7.585621 6.568563 6.140773 31 C 14.290368 13.516445 11.247618 10.248098 9.841661 32 H 1.080138 3.134248 4.462511 4.878382 5.454750 33 H 3.148376 1.079563 2.878854 4.062293 4.430223 34 H 5.124417 5.452135 4.160414 2.760534 2.221779 35 H 7.493598 6.979483 6.341498 5.358478 3.797316 36 H 5.965623 4.905623 2.759026 2.182001 2.211439 37 H 9.279676 9.333747 7.032231 5.738099 5.863475 38 H 11.218070 10.984496 8.576523 7.390497 7.388031 39 H 13.433171 13.002984 10.602712 9.479162 9.311308 40 H 12.390446 11.395989 9.304433 8.417424 7.853848 41 H 9.922469 9.004665 6.886798 5.943934 5.411288 42 H 4.143974 2.666194 1.086727 2.175071 2.895044 43 H 3.901613 3.177437 1.093325 2.121516 3.554834 16 17 18 19 20 16 C 0.000000 17 C 1.345908 0.000000 18 C 2.413313 1.452152 0.000000 19 C 2.761738 2.373257 1.346591 0.000000 20 C 2.442127 2.733847 2.354761 1.332492 0.000000 21 C 2.640441 3.725258 4.037591 3.619172 2.644910 22 C 3.104436 4.126627 4.620478 4.559252 3.864350 23 C 4.749724 5.577200 6.283771 6.593559 6.128681 24 C 4.828564 5.531195 5.926084 6.116833 5.737506 25 C 6.068840 6.585774 6.784393 7.001791 6.783407 26 C 7.182568 7.699486 8.008320 8.321848 8.109897 27 C 8.373210 8.778579 8.950893 9.268057 9.157072 28 C 8.608977 8.897214 8.840757 9.080406 9.074379 29 C 7.713209 7.961960 7.756669 7.894216 7.917200 30 C 6.403824 6.757064 6.652679 6.765687 6.685284 31 C 9.966934 10.179311 10.037054 10.281366 10.348256 32 H 5.613286 6.302912 7.021149 6.631318 5.766119 33 H 5.521269 6.145710 6.051347 4.956099 3.929615 34 H 1.082010 2.111356 3.399439 3.843450 3.429399 35 H 3.304121 2.190801 1.088143 2.158567 3.326619 36 H 3.480129 4.377443 4.349876 3.676527 2.713139 37 H 5.576290 6.348156 7.142739 7.558662 7.137748 38 H 7.278192 7.885678 8.377329 8.742535 8.450965 39 H 9.257368 9.672406 9.916151 10.283561 10.164954 40 H 8.175745 8.322790 7.930919 7.993863 8.109379 41 H 5.812446 6.128241 5.869682 5.857738 5.795272 42 H 4.299120 5.240870 5.257925 4.248712 2.947522 43 H 4.684625 5.885954 6.293351 5.539513 4.213458 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611488 2.217114 1.367248 0.000000 25 C 4.862028 3.587941 2.540543 1.475791 0.000000 26 C 6.092767 4.721751 3.032150 2.508935 1.400089 27 C 7.277190 5.973755 4.413335 3.780067 2.421860 28 C 7.448060 6.309130 5.212716 4.271647 2.796002 29 C 6.485976 5.518657 4.950508 3.764364 2.421356 30 C 5.126638 4.133740 3.767919 2.485200 1.399609 31 C 8.826253 7.727456 6.624515 5.707399 4.231769 32 H 6.316482 7.332819 9.050958 9.468564 10.898722 33 H 5.016081 6.466447 8.799998 8.614062 9.790237 34 H 2.971215 3.096382 4.332372 4.714717 6.047577 35 H 4.850334 5.234569 6.645025 6.196120 6.860538 36 H 1.085227 2.126335 4.476439 3.904952 4.939092 37 H 4.931834 3.482612 1.080050 2.210054 2.943452 38 H 6.288697 4.841555 2.741215 2.737986 2.161549 39 H 8.219754 6.866718 5.076357 4.654756 3.404989 40 H 6.946429 6.154458 5.889957 4.632262 3.404487 41 H 4.473635 3.736772 4.030960 2.675085 2.145756 42 H 2.759257 4.155365 6.491047 6.216747 7.364367 43 H 3.070915 4.102886 6.084184 6.130034 7.410181 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925186 13.244523 13.626098 12.746470 11.371684 33 H 11.060900 12.185024 12.180668 11.044781 9.797015 34 H 7.017552 8.281277 8.690310 7.937531 6.609320 35 H 8.037977 8.858445 8.655529 7.581499 6.610311 36 H 6.244475 7.311379 7.309775 6.235527 4.948750 37 H 2.926229 4.256590 5.285918 5.303297 4.303248 38 H 1.084525 2.131926 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154931 1.084135 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609055 9.727029 9.768422 8.695793 7.430420 43 H 8.481524 9.702635 9.978584 9.090946 7.778182 31 32 33 34 35 31 C 0.000000 32 H 15.036648 0.000000 33 H 13.469571 4.163367 0.000000 34 H 10.079626 5.524272 6.068607 0.000000 35 H 9.762372 8.060208 7.049651 4.189897 0.000000 36 H 8.627202 6.889810 4.887947 3.980464 5.092351 37 H 6.626452 9.743836 9.777999 5.032195 7.444257 38 H 4.584406 11.783617 11.266250 6.952942 8.479206 39 H 2.673774 14.058533 13.157806 9.085167 9.811338 40 H 2.675436 13.216626 11.232046 8.522248 7.679674 41 H 4.599264 10.741095 8.923815 6.170453 5.859528 42 H 11.075199 5.193272 2.573652 4.776636 6.230752 43 H 11.339756 4.807829 3.535364 4.763014 7.301794 36 37 38 39 40 36 H 0.000000 37 H 5.549446 0.000000 38 H 6.585248 2.284078 0.000000 39 H 8.302944 4.712416 2.456398 0.000000 40 H 6.564840 6.320969 4.954605 4.299223 0.000000 41 H 4.165100 4.771882 4.293354 4.954500 2.479074 42 H 2.498134 7.499383 8.825856 10.684695 8.971251 43 H 3.209668 6.966412 8.491452 10.557170 9.544171 41 42 43 41 H 0.000000 42 H 6.631322 0.000000 43 H 7.174230 1.778604 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): 0.3240901 0.0641937 0.0618322 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 2862.2154388563 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 = 2862.1813465900 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000070 -0.000067 0.000045 Rot= 1.000000 0.000001 -0.000001 -0.000003 Ang= 0.00 deg. B after Tr= 0.000124 -0.000097 0.000066 Rot= 1.000000 0.000002 -0.000001 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2087 267. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2286. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2331 1542. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 5 cycles NFock= 5 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 0.000001141 -0.000000385 0.000000009 2 9 -0.000000479 -0.000001976 0.000000065 3 9 -0.000001085 0.000000902 0.000000167 4 8 0.000000990 0.000000706 0.000000020 5 1 0.000001042 0.000000298 0.000000149 6 7 0.000000251 0.000001636 -0.000000689 7 7 0.000000583 0.000000809 0.000000666 8 7 0.000000849 0.000000689 -0.000000446 9 7 0.000000121 0.000000073 0.000000427 10 7 -0.000000849 -0.000000997 0.000000087 11 6 0.000001102 0.000001845 0.000000574 12 6 -0.000000998 0.000001278 -0.000000391 13 6 -0.000000231 0.000001529 -0.000000160 14 6 0.000000677 -0.000000007 0.000000359 15 6 -0.000000851 0.000000980 -0.000000081 16 6 0.000000247 -0.000000814 0.000000005 17 6 -0.000000200 -0.000000513 -0.000000101 18 6 -0.000001625 -0.000001773 -0.000000062 19 6 -0.000001006 0.000000616 -0.000000257 20 6 -0.000001221 -0.000000680 0.000000144 21 6 0.000000172 0.000000137 -0.000000190 22 6 0.000000180 -0.000000131 -0.000000002 23 6 0.000001028 -0.000000403 -0.000000052 24 6 0.000000694 -0.000000179 -0.000000084 25 6 0.000000175 -0.000000346 0.000000035 26 6 0.000000716 -0.000000789 -0.000000004 27 6 0.000000330 -0.000000695 0.000000245 28 6 -0.000000329 -0.000000879 -0.000000012 29 6 -0.000000835 -0.000000434 0.000000174 30 6 -0.000000577 -0.000000593 -0.000000160 31 6 -0.000000552 -0.000000949 -0.000000224 32 1 0.000000973 0.000000873 0.000000153 33 1 -0.000000626 0.000001647 -0.000000155 34 1 0.000000460 -0.000000723 0.000000109 35 1 -0.000001456 -0.000001449 -0.000000161 36 1 -0.000000425 0.000000829 -0.000000084 37 1 0.000001542 -0.000000767 0.000000058 38 1 0.000001224 -0.000000760 0.000000106 39 1 0.000000748 -0.000001007 0.000000063 40 1 -0.000001328 -0.000000518 -0.000000095 41 1 -0.000000839 -0.000000207 -0.000000093 42 1 -0.000000226 0.000001506 -0.000000058 43 1 0.000000490 0.000001626 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001976 RMS 0.000000757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000774 RMS 0.000000169 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 21 22 26 27 DE= -5.91D-11 DEPred=-3.41D-10 R= 1.74D-01 Trust test= 1.74D-01 RLast= 5.48D-04 DXMaxT set to 5.15D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 -1 0 0 Eigenvalues --- 0.00105 0.00262 0.00495 0.00988 0.01269 Eigenvalues --- 0.01327 0.01532 0.01638 0.01744 0.01800 Eigenvalues --- 0.01859 0.01890 0.01922 0.02019 0.02098 Eigenvalues --- 0.02118 0.02154 0.02163 0.02184 0.02200 Eigenvalues --- 0.02213 0.02223 0.02263 0.02276 0.02386 Eigenvalues --- 0.02435 0.02482 0.02517 0.02624 0.02673 Eigenvalues --- 0.02974 0.03343 0.04800 0.05131 0.05182 Eigenvalues --- 0.05702 0.06174 0.06350 0.06932 0.07254 Eigenvalues --- 0.08138 0.08725 0.09211 0.10551 0.11846 Eigenvalues --- 0.12897 0.14626 0.15701 0.15841 0.15990 Eigenvalues --- 0.16001 0.16008 0.16013 0.16021 0.16105 Eigenvalues --- 0.16388 0.17376 0.18302 0.20370 0.20823 Eigenvalues --- 0.21881 0.22276 0.22497 0.22924 0.23544 Eigenvalues --- 0.23890 0.24196 0.24387 0.24823 0.24923 Eigenvalues --- 0.25001 0.25095 0.25900 0.26141 0.27615 Eigenvalues --- 0.29287 0.30145 0.30367 0.31696 0.32718 Eigenvalues --- 0.33067 0.34084 0.34414 0.34789 0.34970 Eigenvalues --- 0.35120 0.35165 0.35299 0.35366 0.35416 Eigenvalues --- 0.35422 0.35526 0.35631 0.35794 0.35982 Eigenvalues --- 0.36067 0.36325 0.37439 0.40140 0.41930 Eigenvalues --- 0.42565 0.43747 0.44039 0.45835 0.46482 Eigenvalues --- 0.46729 0.47637 0.48235 0.48979 0.50332 Eigenvalues --- 0.50494 0.51155 0.51694 0.52658 0.53236 Eigenvalues --- 0.54187 0.56473 0.57317 0.58111 0.62206 Eigenvalues --- 0.64439 0.67864 1.28586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.34560881D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42056 0.57944 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005705 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 0.00000 -0.00000 0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 -0.00000 0.00000 2.53443 R4 2.55324 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 -0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 -0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 -0.00000 0.00000 -0.00000 2.74497 R13 2.45874 0.00000 0.00000 -0.00000 0.00000 2.45874 R14 2.60146 -0.00000 -0.00000 0.00000 -0.00000 2.60146 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 -0.00000 0.00000 0.00000 2.86810 R19 2.05362 0.00000 -0.00000 -0.00000 -0.00000 2.05361 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95664 0.00000 0.00001 0.00001 0.00003 2.95667 R22 2.78151 0.00000 -0.00000 -0.00000 -0.00001 2.78150 R23 2.80238 -0.00000 -0.00001 -0.00000 -0.00001 2.80237 R24 2.78317 -0.00000 -0.00001 -0.00000 -0.00001 2.78317 R25 2.98858 0.00000 0.00001 -0.00001 -0.00000 2.98858 R26 2.54340 0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74417 -0.00000 -0.00001 -0.00000 -0.00001 2.74416 R29 2.54469 0.00000 0.00001 -0.00000 0.00001 2.54470 R30 2.05629 -0.00000 0.00000 -0.00000 0.00000 2.05629 R31 2.51805 0.00000 0.00001 -0.00000 0.00001 2.51805 R32 2.79109 0.00000 -0.00000 0.00000 0.00000 2.79109 R33 2.05078 -0.00000 0.00000 -0.00000 0.00000 2.05078 R34 2.58372 0.00000 0.00000 -0.00000 0.00000 2.58372 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 0.00000 -0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 0.00000 -0.00000 0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 -0.00000 0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 -0.00000 0.00000 2.61822 R40 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 -0.00000 -0.00000 0.00000 0.00000 2.64438 R42 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 -0.00000 -0.00000 0.00000 0.00000 2.64333 R44 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 0.00000 0.00000 -0.00000 0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 -0.00000 -0.00000 0.00000 -0.00000 1.55291 A2 1.86619 0.00000 0.00001 0.00000 0.00001 1.86620 A3 1.79354 -0.00000 -0.00000 0.00000 -0.00000 1.79354 A4 1.79262 -0.00000 -0.00000 0.00000 -0.00000 1.79261 A5 1.90881 0.00000 0.00000 -0.00000 0.00000 1.90881 A6 2.09514 -0.00000 -0.00000 -0.00000 -0.00001 2.09514 A7 2.27901 0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 -0.00000 -0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 -0.00000 0.00000 2.00206 A10 2.15754 -0.00000 -0.00000 0.00000 -0.00000 2.15754 A11 2.12359 -0.00000 -0.00000 -0.00000 -0.00000 2.12358 A12 1.92772 0.00000 -0.00000 0.00000 0.00000 1.92772 A13 2.21126 -0.00000 -0.00000 0.00000 -0.00000 2.21125 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 0.00000 -0.00000 0.00000 0.00000 1.92756 A16 1.88721 -0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90441 -0.00000 -0.00000 -0.00000 -0.00000 1.90440 A18 1.95828 -0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 -0.00000 -0.00000 -0.00001 -0.00001 1.87749 A20 1.90840 0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 0.00000 -0.00000 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2.66465 0.00000 0.00002 -0.00000 0.00001 2.66466 D73 2.75020 0.00000 0.00004 0.00001 0.00005 2.75025 D74 -0.25931 -0.00000 0.00001 0.00001 0.00003 -0.25928 D75 -0.08363 -0.00000 -0.00006 0.00006 0.00001 -0.08362 D76 3.04328 -0.00000 -0.00004 0.00005 0.00001 3.04328 D77 1.24517 0.00000 -0.00004 0.00007 0.00002 1.24519 D78 -1.91111 0.00000 -0.00003 0.00005 0.00002 -1.91108 D79 -2.69726 -0.00000 -0.00006 0.00007 0.00001 -2.69725 D80 0.42965 -0.00000 -0.00004 0.00006 0.00001 0.42966 D81 0.00920 0.00000 -0.00000 0.00000 0.00000 0.00920 D82 3.13985 0.00000 -0.00001 0.00000 -0.00000 3.13985 D83 -3.12009 0.00000 0.00001 -0.00000 0.00001 -3.12008 D84 0.01057 0.00000 0.00000 0.00000 0.00000 0.01057 D85 -2.95265 0.00000 0.00007 -0.00002 0.00005 -2.95260 D86 0.18967 0.00000 0.00007 -0.00002 0.00005 0.18971 D87 0.20034 0.00000 0.00007 -0.00002 0.00005 0.20039 D88 -2.94053 0.00000 0.00008 -0.00002 0.00005 -2.94048 D89 -3.13180 -0.00000 0.00000 -0.00000 0.00000 -3.13180 D90 0.02285 0.00000 0.00001 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-0.00000 0.00000 0.00000 -0.00186 D109 0.00100 0.00000 -0.00000 -0.00000 -0.00000 0.00099 D110 -3.14138 0.00000 -0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000379 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.493922D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.676033 5.266827 7.282267 2 9 0 -1.112099 8.030612 3.892265 3 9 0 3.895944 9.709999 3.958798 4 8 0 3.114755 5.646228 4.846698 5 1 0 3.306538 5.419901 3.914976 6 7 0 5.274042 7.430766 0.934967 7 7 0 4.410478 6.014528 2.459406 8 7 0 4.980426 7.078955 3.073764 9 7 0 2.050538 7.512668 8.466847 10 7 0 -0.484240 9.387408 15.401872 11 6 0 4.610192 6.276202 1.179742 12 6 0 5.484002 7.909631 2.148404 13 6 0 4.949463 7.185139 4.522121 14 6 0 3.544694 6.939799 5.041684 15 6 0 2.434328 8.036713 4.932880 16 6 0 1.071803 7.565207 4.585961 17 6 0 0.122061 8.444060 4.215718 18 6 0 0.362460 9.864352 4.399320 19 6 0 1.650047 10.255207 4.347626 20 6 0 2.671544 9.404775 4.441714 21 6 0 3.085536 7.562542 6.293831 22 6 0 2.306351 6.890275 7.353264 23 6 0 1.026456 5.483186 8.854825 24 6 0 1.324909 6.728181 9.334699 25 6 0 0.937759 7.281963 10.646720 26 6 0 0.400371 6.469930 11.652735 27 6 0 0.030923 7.006662 12.875455 28 6 0 0.201081 8.375264 13.112409 29 6 0 0.743915 9.195431 12.117784 30 6 0 1.108021 8.648372 10.897403 31 6 0 -0.177971 8.935573 14.378822 32 1 0 4.264281 5.609197 0.403760 33 1 0 5.980201 8.834835 2.399878 34 1 0 0.846371 6.508850 4.649485 35 1 0 -0.458742 10.489149 4.744735 36 1 0 3.720758 8.339986 6.705889 37 1 0 0.459450 4.694647 9.327283 38 1 0 0.277553 5.404651 11.490591 39 1 0 -0.383109 6.371233 13.650023 40 1 0 0.876389 10.255204 12.304008 41 1 0 1.529336 9.276654 10.121828 42 1 0 5.323240 8.167786 4.797201 43 1 0 5.598911 6.417451 4.951342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186936 0.000000 3 F 5.976221 5.282543 0.000000 4 O 2.854095 4.945960 4.232358 0.000000 5 H 3.744412 5.132317 4.330619 0.977809 0.000000 6 N 7.610290 7.063159 4.029592 4.811313 4.098183 7 N 5.594303 6.051160 4.021122 2.741114 1.921185 8 N 5.649276 6.220487 2.980231 2.945629 2.502399 9 N 2.566571 5.585458 5.343808 4.209707 5.164953 10 N 9.358095 11.606298 12.256998 11.762690 12.730274 11 C 6.846088 6.571175 4.474848 4.009958 3.148693 12 C 6.916761 6.823799 3.006789 4.244657 3.749784 13 C 4.691872 6.152566 2.793233 2.416557 2.486744 14 C 3.363174 4.919020 2.995000 1.377023 1.906903 15 C 3.710377 3.695952 2.425910 2.486931 2.940167 16 C 3.594121 2.338214 3.601283 2.814981 3.169637 17 C 4.681171 1.341161 3.988834 4.145144 4.401917 18 C 5.583377 2.407080 3.564182 5.056466 5.353067 19 C 5.787635 3.575699 2.343607 4.861803 5.129457 20 C 5.116873 4.062779 1.351120 3.806195 4.069385 21 C 2.869496 4.858678 3.274249 2.401522 3.209160 22 C 1.742964 4.996467 4.690420 2.912738 3.870943 23 C 1.715139 5.974094 7.076085 4.522462 5.441037 24 C 2.543880 6.103723 6.663465 4.951397 5.917081 25 C 3.990660 7.098243 7.705486 6.407433 7.375281 26 C 4.709115 8.059044 9.050620 7.373500 8.331943 27 C 6.084174 9.113325 10.087279 8.707569 9.671487 28 C 6.769670 9.319565 9.961030 9.179277 10.147453 29 C 6.299603 8.512388 8.761798 8.431276 9.386571 30 C 4.982640 7.374451 7.552735 7.046338 8.000674 31 C 8.201105 10.566902 11.214874 10.607696 11.575570 32 H 7.357315 6.851158 5.439719 4.589387 3.644412 33 H 7.422550 7.292099 2.745955 4.936083 4.594102 34 H 3.026962 2.593212 4.474852 2.434867 2.788859 35 H 6.186192 2.682906 4.493112 6.019481 6.368917 36 H 3.735963 5.600777 3.074757 3.328688 4.060501 37 H 2.447357 6.567941 8.110726 5.294506 6.158325 38 H 4.436749 8.158515 9.399823 7.228374 8.158733 39 H 6.782927 9.924656 11.107541 9.500485 10.454169 40 H 7.123287 8.925263 8.891427 9.047895 9.983067 41 H 4.915622 6.880208 6.616007 6.597010 7.520505 42 H 5.281404 6.500101 2.262412 3.352329 3.520836 43 H 4.705965 6.982949 3.837461 2.603222 2.706314 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354725 0.000000 9 N 8.193101 6.625941 6.152861 0.000000 10 N 15.693234 14.242261 13.681147 7.618026 0.000000 11 C 1.354116 1.321324 2.090168 7.821929 15.424066 12 C 1.321297 2.200134 1.341604 7.202012 14.610206 13 C 3.610174 2.432206 1.452574 4.906313 12.358968 14 C 4.482947 2.876433 2.439959 3.780533 11.382293 15 C 4.941098 3.756657 3.294879 3.593166 10.951813 16 C 5.568361 4.251305 4.219066 4.002744 11.078159 17 C 6.191364 5.232378 5.174097 4.760107 11.242222 18 C 6.484421 5.913617 5.553480 4.992475 11.045385 19 C 5.723377 5.400807 4.775220 4.964866 11.291793 20 C 4.792388 4.295022 3.551290 4.490814 11.405451 21 C 5.790022 4.342192 3.767399 2.407427 9.951374 22 C 7.091816 5.398530 5.049792 1.301107 8.877114 23 C 9.195608 7.255020 7.183385 2.306094 7.771034 24 C 9.308318 7.569656 7.258455 1.376636 6.866956 25 C 10.636900 8.983222 8.586853 2.458322 5.391331 26 C 11.812977 10.040201 9.744052 3.736340 4.832209 27 C 13.047813 11.342791 10.980709 4.875522 3.509434 28 C 13.225623 11.695237 11.193612 5.074033 2.595330 29 C 12.193912 10.809537 10.208908 4.227091 3.511474 30 C 10.866850 9.436268 8.869494 2.843548 4.834429 31 C 14.585133 13.101864 12.564252 6.476292 1.159563 32 H 2.149398 2.100320 3.130810 8.575385 16.179205 33 H 2.148496 3.228266 2.129973 7.348366 14.530870 34 H 5.852508 4.212323 4.460754 4.126733 11.210283 35 H 7.532121 6.996732 6.633710 5.386097 10.713965 36 H 6.045073 4.890407 4.045898 2.564189 9.715926 37 H 10.054731 8.032462 8.076550 3.348605 7.733898 38 H 11.852901 9.950645 9.785872 4.090262 5.633897 39 H 13.957027 12.179311 11.879631 5.838735 3.489486 40 H 12.512869 11.286687 10.589102 4.860445 3.493013 41 H 10.091013 8.812216 8.149547 2.474320 5.652045 42 H 3.932235 3.306802 2.067199 4.960449 12.152092 43 H 4.154951 2.790065 2.084565 5.113631 12.451463 11 12 13 14 15 11 C 0.000000 12 C 2.090440 0.000000 13 C 3.480340 2.538730 0.000000 14 C 4.060817 3.615599 1.517733 0.000000 15 C 4.681861 4.131581 2.686969 1.564600 0.000000 16 C 5.077801 5.052506 3.896765 2.591141 1.482952 17 C 5.836101 5.771465 4.998257 3.828765 2.454961 18 C 6.425241 5.926023 5.313554 4.369469 2.813821 19 C 5.884762 5.003750 4.510201 3.881151 2.424733 20 C 4.918007 3.924875 3.181535 2.682995 1.472789 21 C 5.489367 4.801841 2.599156 1.471907 1.581486 22 C 6.617941 6.182808 3.884373 2.622852 2.681224 23 C 8.507581 8.410317 6.087606 4.796174 4.887153 24 C 8.803448 8.386699 6.042112 4.837583 4.724308 25 C 10.204018 9.658347 7.322148 6.191092 5.954607 26 C 11.289096 10.874205 8.488310 7.335771 7.193625 27 C 12.581454 12.067355 9.695467 8.585979 8.361930 28 C 12.893210 12.179305 9.887193 8.853074 8.485677 29 C 11.962891 11.113516 8.911902 7.937470 7.471477 30 C 10.598364 9.810195 7.585641 6.568565 6.140746 31 C 14.290362 13.516420 11.247628 10.248097 9.841640 32 H 1.080138 3.134246 4.462506 4.878385 5.454767 33 H 3.148374 1.079562 2.878860 4.062264 4.430159 34 H 5.124411 5.452084 4.160403 2.760523 2.221776 35 H 7.493476 6.979330 6.341507 5.358504 3.797327 36 H 5.965618 4.905599 2.759027 2.181995 2.211433 37 H 9.279677 9.333732 7.032237 5.738101 5.863475 38 H 11.218065 10.984466 8.576506 7.390487 7.388032 39 H 13.433167 13.002957 10.602705 9.479156 9.311303 40 H 12.390441 11.395968 9.304461 8.417429 7.853814 41 H 9.922464 9.004644 6.886830 5.943941 5.411252 42 H 4.143976 2.666198 1.086726 2.175075 2.895064 43 H 3.901600 3.177462 1.093324 2.121512 3.554846 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413311 1.452147 0.000000 19 C 2.761751 2.373266 1.346595 0.000000 20 C 2.442128 2.733845 2.354756 1.332495 0.000000 21 C 2.640445 3.725294 4.037654 3.619225 2.644910 22 C 3.104450 4.126690 4.620567 4.559316 3.864350 23 C 4.749744 5.577277 6.283871 6.593625 6.128680 24 C 4.828581 5.531280 5.926200 6.116905 5.737498 25 C 6.068854 6.585866 6.784520 7.001865 6.783394 26 C 7.182600 7.699602 8.008469 8.321936 8.109892 27 C 8.373238 8.778695 8.951044 9.268143 9.157064 28 C 8.608987 8.897308 8.840891 9.080480 9.074361 29 C 7.713202 7.962029 7.756781 7.894273 7.917173 30 C 6.403816 6.757128 6.652786 6.765744 6.685257 31 C 9.966943 10.179405 10.037189 10.281438 10.348236 32 H 5.613260 6.302813 7.021043 6.631267 5.766133 33 H 5.521167 6.145549 6.051172 4.955947 3.929521 34 H 1.082010 2.111355 3.399434 3.843462 3.429403 35 H 3.304120 2.190794 1.088143 2.158567 3.326616 36 H 3.480135 4.377488 4.349956 3.676591 2.713137 37 H 5.576309 6.348231 7.142834 7.558725 7.137748 38 H 7.278238 7.885808 8.377486 8.742630 8.450967 39 H 9.257405 9.672534 9.916313 10.283655 10.164951 40 H 8.175727 8.322841 7.931014 7.993907 8.109344 41 H 5.812419 6.128277 5.869761 5.857776 5.795235 42 H 4.299121 5.240869 5.257944 4.248740 2.947542 43 H 4.684608 5.885930 6.293351 5.539528 4.213467 21 22 23 24 25 21 C 0.000000 22 C 1.476980 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611488 2.217113 1.367248 0.000000 25 C 4.862028 3.587940 2.540542 1.475791 0.000000 26 C 6.092763 4.721747 3.032152 2.508934 1.400089 27 C 7.277186 5.973752 4.413336 3.780067 2.421860 28 C 7.448060 6.309129 5.212714 4.271647 2.796002 29 C 6.485980 5.518659 4.950504 3.764364 2.421356 30 C 5.126643 4.133742 3.767915 2.485200 1.399609 31 C 8.826254 7.727455 6.624512 5.707398 4.231768 32 H 6.316481 7.332820 9.050960 9.468564 10.898721 33 H 5.016043 6.466415 8.799970 8.614028 9.790201 34 H 2.971196 3.096361 4.332355 4.714694 6.047552 35 H 4.850426 5.234697 6.645172 6.196294 6.860735 36 H 1.085227 2.126336 4.476438 3.904953 4.939094 37 H 4.931834 3.482611 1.080049 2.210053 2.943450 38 H 6.288687 4.841547 2.741220 2.737984 2.161548 39 H 8.219749 6.866714 5.076359 4.654756 3.404988 40 H 6.946436 6.154462 5.889952 4.632262 3.404487 41 H 4.473645 3.736777 4.030954 2.675085 2.145756 42 H 2.759264 4.155371 6.491051 6.216752 7.364373 43 H 3.070922 4.102894 6.084190 6.130046 7.410198 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925187 13.244523 13.626095 12.746466 11.371680 33 H 11.060860 12.184985 12.180630 11.044746 9.796981 34 H 7.017545 8.281266 8.690281 7.937487 6.609274 35 H 8.038200 8.858674 8.655741 7.581685 6.610486 36 H 6.244467 7.311374 7.309780 6.235543 4.948767 37 H 2.926234 4.256592 5.285913 5.303289 4.303239 38 H 1.084525 2.131927 3.385363 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405001 3.871143 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609047 9.727025 9.768431 8.695815 7.430444 43 H 8.481523 9.702640 9.978608 9.090987 7.778222 31 32 33 34 35 31 C 0.000000 32 H 15.036646 0.000000 33 H 13.469533 4.163365 0.000000 34 H 10.079596 5.524279 6.068538 0.000000 35 H 9.762585 8.060082 7.049474 4.189889 0.000000 36 H 8.627208 6.889808 4.887912 3.980447 5.092469 37 H 6.626447 9.743839 9.777975 5.032180 7.444399 38 H 4.584407 11.783618 11.266207 6.952952 8.479436 39 H 2.673774 14.058534 13.157766 9.085166 9.811580 40 H 2.675435 13.216621 11.232014 8.522194 7.679838 41 H 4.599264 10.741089 8.923784 6.170391 5.859670 42 H 11.075209 5.193274 2.573657 4.776635 6.230793 43 H 11.339782 4.807808 3.535406 4.762993 7.301819 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585229 2.284096 0.000000 39 H 8.302934 4.712422 2.456400 0.000000 40 H 6.564863 6.320959 4.954605 4.299223 0.000000 41 H 4.165131 4.771871 4.293353 4.954500 2.479074 42 H 2.498137 7.499386 8.825834 10.684684 8.971284 43 H 3.209678 6.966417 8.491430 10.557165 9.544226 41 42 43 41 H 0.000000 42 H 6.631361 0.000000 43 H 7.174287 1.778603 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): 0.3240895 0.0641936 0.0618321 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 2862.2144165948 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 = 2862.1803243688 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000029 0.000044 -0.000031 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2626 2495. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2114. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1800 1307. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001039 -0.000000236 0.000000108 2 9 -0.000000326 -0.000001777 -0.000000045 3 9 -0.000001272 0.000000839 -0.000000102 4 8 0.000000971 0.000000174 0.000000136 5 1 0.000001062 0.000000619 0.000000163 6 7 -0.000000132 0.000001435 -0.000000021 7 7 0.000000847 0.000001125 -0.000000293 8 7 -0.000000226 0.000001632 0.000000025 9 7 0.000000208 -0.000000172 0.000000042 10 7 -0.000000753 -0.000001007 -0.000000094 11 6 0.000000368 0.000000497 0.000000088 12 6 0.000000262 0.000001363 0.000000484 13 6 0.000000347 0.000001114 0.000000100 14 6 0.000000423 0.000001393 -0.000000403 15 6 -0.000000027 -0.000000903 -0.000000581 16 6 -0.000000323 -0.000000348 0.000000076 17 6 -0.000000373 -0.000001389 0.000000131 18 6 -0.000000931 -0.000000893 -0.000000086 19 6 -0.000001410 -0.000000524 0.000000049 20 6 -0.000000851 0.000000455 -0.000000222 21 6 -0.000000348 0.000000486 0.000000601 22 6 0.000000625 0.000000095 -0.000000104 23 6 0.000001259 -0.000000438 -0.000000037 24 6 0.000000330 -0.000000273 0.000000062 25 6 0.000000239 -0.000000397 0.000000091 26 6 0.000000571 -0.000000601 -0.000000026 27 6 0.000000458 -0.000000532 0.000000155 28 6 -0.000000290 -0.000000813 -0.000000157 29 6 -0.000000929 -0.000000665 0.000000134 30 6 -0.000000414 -0.000000561 0.000000022 31 6 -0.000000685 -0.000001049 0.000000021 32 1 0.000000932 0.000000812 -0.000000106 33 1 -0.000000719 0.000001924 -0.000000080 34 1 0.000000570 -0.000000768 -0.000000123 35 1 -0.000001543 -0.000001317 -0.000000006 36 1 -0.000000514 0.000000953 -0.000000081 37 1 0.000001512 -0.000000857 0.000000143 38 1 0.000001147 -0.000000867 0.000000120 39 1 0.000000692 -0.000001076 0.000000096 40 1 -0.000001301 -0.000000448 -0.000000084 41 1 -0.000000828 -0.000000168 -0.000000141 42 1 -0.000000422 0.000001536 -0.000000042 43 1 0.000000757 0.000001627 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001924 RMS 0.000000727 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 0.000000101 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 22 26 28 DE= -8.37D-11 DEPred=-1.49D-10 R= 5.60D-01 Trust test= 5.60D-01 RLast= 3.85D-04 DXMaxT set to 5.15D-02 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00232 0.00263 0.00457 0.00830 0.01065 Eigenvalues --- 0.01292 0.01515 0.01672 0.01716 0.01800 Eigenvalues --- 0.01833 0.01885 0.01912 0.02015 0.02096 Eigenvalues --- 0.02117 0.02143 0.02156 0.02178 0.02190 Eigenvalues --- 0.02210 0.02215 0.02232 0.02272 0.02364 Eigenvalues --- 0.02427 0.02502 0.02517 0.02606 0.02668 Eigenvalues --- 0.02977 0.03435 0.04304 0.05133 0.05333 Eigenvalues --- 0.05584 0.05763 0.06347 0.06756 0.07215 Eigenvalues --- 0.08101 0.08767 0.09228 0.10722 0.12152 Eigenvalues --- 0.12890 0.14131 0.15755 0.15857 0.15947 Eigenvalues --- 0.15997 0.16003 0.16010 0.16027 0.16114 Eigenvalues --- 0.16439 0.17463 0.17954 0.20537 0.20762 Eigenvalues --- 0.21934 0.22319 0.22874 0.22921 0.23782 Eigenvalues --- 0.23899 0.24283 0.24428 0.24866 0.24947 Eigenvalues --- 0.25006 0.25153 0.25895 0.26069 0.27395 Eigenvalues --- 0.29330 0.29852 0.30622 0.31200 0.32481 Eigenvalues --- 0.32689 0.33479 0.34342 0.34783 0.34984 Eigenvalues --- 0.35108 0.35172 0.35283 0.35329 0.35405 Eigenvalues --- 0.35422 0.35473 0.35590 0.35816 0.35971 Eigenvalues --- 0.36015 0.36242 0.36843 0.40181 0.41656 Eigenvalues --- 0.42540 0.42602 0.43870 0.45814 0.46538 Eigenvalues --- 0.46736 0.47559 0.48174 0.49075 0.49780 Eigenvalues --- 0.50656 0.51211 0.51577 0.52652 0.53077 Eigenvalues --- 0.54104 0.56522 0.57092 0.58122 0.61257 Eigenvalues --- 0.64440 0.67511 1.28337 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.37695679D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71248 0.28752 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 -0.00000 0.00000 3.29372 R2 3.24114 -0.00000 -0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 0.00000 -0.00000 0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 -0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 -0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 0.00000 2.74497 R13 2.45874 -0.00000 -0.00000 0.00000 0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 -0.00000 -0.00000 -0.00000 2.86810 R19 2.05361 -0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95667 -0.00000 -0.00001 -0.00000 -0.00001 2.95665 R22 2.78150 0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80237 0.00000 0.00000 -0.00000 0.00000 2.80238 R24 2.78317 0.00000 0.00000 -0.00000 0.00000 2.78317 R25 2.98858 0.00000 0.00000 0.00000 0.00001 2.98858 R26 2.54340 -0.00000 -0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 -0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 0.00000 0.00000 -0.00000 0.00000 2.74416 R29 2.54470 -0.00000 -0.00000 0.00000 -0.00000 2.54469 R30 2.05629 0.00000 -0.00000 0.00000 0.00000 2.05629 R31 2.51805 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00100 D110 -3.14138 0.00000 -0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 -0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.296121D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675981 5.266849 7.282244 2 9 0 -1.112116 8.030603 3.892247 3 9 0 3.895915 9.709999 3.958756 4 8 0 3.114759 5.646230 4.846704 5 1 0 3.306549 5.419899 3.914985 6 7 0 5.274093 7.430749 0.934985 7 7 0 4.410500 6.014527 2.459421 8 7 0 4.980440 7.078958 3.073779 9 7 0 2.050522 7.512675 8.466841 10 7 0 -0.484178 9.387393 15.401899 11 6 0 4.610236 6.276189 1.179758 12 6 0 5.484036 7.909623 2.148421 13 6 0 4.949459 7.185153 4.522135 14 6 0 3.544686 6.939807 5.041682 15 6 0 2.434315 8.036706 4.932852 16 6 0 1.071791 7.565196 4.585927 17 6 0 0.122043 8.444051 4.215704 18 6 0 0.362438 9.864342 4.399327 19 6 0 1.650022 10.255199 4.347626 20 6 0 2.671524 9.404771 4.441691 21 6 0 3.085508 7.562555 6.293821 22 6 0 2.306321 6.890288 7.353251 23 6 0 1.026415 5.483204 8.854807 24 6 0 1.324888 6.728191 9.334691 25 6 0 0.937754 7.281967 10.646719 26 6 0 0.400367 6.469932 11.652732 27 6 0 0.030935 7.006658 12.875460 28 6 0 0.201109 8.375258 13.112423 29 6 0 0.743942 9.195426 12.117799 30 6 0 1.108033 8.648372 10.897411 31 6 0 -0.177925 8.935560 14.378843 32 1 0 4.264335 5.609179 0.403775 33 1 0 5.980233 8.834828 2.399895 34 1 0 0.846368 6.508835 4.649430 35 1 0 -0.458762 10.489130 4.744761 36 1 0 3.720715 8.340011 6.705879 37 1 0 0.459402 4.694667 9.327263 38 1 0 0.277536 5.404655 11.490582 39 1 0 -0.383095 6.371228 13.650027 40 1 0 0.876428 10.255196 12.304029 41 1 0 1.529347 9.276656 10.121836 42 1 0 5.323222 8.167807 4.797211 43 1 0 5.598909 6.417476 4.951372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186897 0.000000 3 F 5.976225 5.282534 0.000000 4 O 2.854096 4.945978 4.232361 0.000000 5 H 3.744411 5.132338 4.330616 0.977809 0.000000 6 N 7.610294 7.063207 4.029584 4.811318 4.098189 7 N 5.594304 6.051185 4.021109 2.741114 1.921186 8 N 5.649280 6.220511 2.980228 2.945630 2.502402 9 N 2.566571 5.585466 5.343832 4.209704 5.164950 10 N 9.358096 11.606346 12.257031 11.762686 12.730272 11 C 6.846090 6.571216 4.474834 4.009961 3.148697 12 C 6.916767 6.823840 3.006792 4.244661 3.749790 13 C 4.691881 6.152579 2.793242 2.416558 2.486747 14 C 3.363178 4.919028 2.995005 1.377024 1.906902 15 C 3.710367 3.695953 2.425911 2.486926 2.940158 16 C 3.594102 2.338214 3.601277 2.814988 3.169638 17 C 4.681132 1.341161 3.988828 4.145155 4.401932 18 C 5.583327 2.407081 3.564180 5.056470 5.353079 19 C 5.787598 3.575697 2.343608 4.861804 5.129463 20 C 5.116859 4.062777 1.351119 3.806196 4.069384 21 C 2.869497 4.858670 3.274264 2.401521 3.209158 22 C 1.742964 4.996456 4.690435 2.912736 3.870940 23 C 1.715139 5.974074 7.076097 4.522461 5.441035 24 C 2.543880 6.103725 6.663485 4.951394 5.917079 25 C 3.990660 7.098261 7.705511 6.407430 7.375278 26 C 4.709116 8.059059 9.050644 7.373495 8.331939 27 C 6.084175 9.113350 10.087306 8.707564 9.671483 28 C 6.769670 9.319602 9.961061 9.179273 10.147451 29 C 6.299603 8.512429 8.761832 8.431274 9.386571 30 C 4.982639 7.374484 7.552766 7.046337 8.000674 31 C 8.201105 10.566946 11.214907 10.607692 11.575568 32 H 7.357316 6.851201 5.439701 4.589391 3.644416 33 H 7.422559 7.292140 2.745970 4.936089 4.594108 34 H 3.026962 2.593214 4.474843 2.434873 2.788850 35 H 6.186127 2.682910 4.493112 6.019480 6.368925 36 H 3.735968 5.600760 3.074776 3.328689 4.060502 37 H 2.447357 6.567916 8.110736 5.294506 6.158324 38 H 4.436750 8.158519 9.399844 7.228368 8.158727 39 H 6.782928 9.924679 11.107567 9.500479 10.454164 40 H 7.123287 8.925312 8.891463 9.047894 9.983068 41 H 4.915622 6.880244 6.616040 6.597010 7.520507 42 H 5.281413 6.500105 2.262426 3.352329 3.520837 43 H 4.705983 6.982964 3.837472 2.603224 2.706321 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193106 6.625937 6.152856 0.000000 10 N 15.693239 14.242255 13.681135 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821931 15.424070 12 C 1.321297 2.200134 1.341604 7.202014 14.610204 13 C 3.610174 2.432208 1.452574 4.906303 12.358945 14 C 4.482949 2.876430 2.439957 3.780531 11.382290 15 C 4.941100 3.756644 3.294872 3.593186 10.951845 16 C 5.568374 4.251303 4.219070 4.002770 11.078208 17 C 6.191406 5.232396 5.174117 4.760111 11.242258 18 C 6.484474 5.913638 5.553502 4.992458 11.045399 19 C 5.723420 5.400820 4.775236 4.964853 11.291804 20 C 4.792403 4.295019 3.551293 4.490824 11.405477 21 C 5.790026 4.342190 3.767400 2.407426 9.951371 22 C 7.091820 5.398527 5.049791 1.301108 8.877114 23 C 9.195613 7.255019 7.183386 2.306094 7.771035 24 C 9.308323 7.569654 7.258451 1.376635 6.866956 25 C 10.636905 8.983219 8.586847 2.458322 5.391331 26 C 11.812980 10.040196 9.744045 3.736339 4.832209 27 C 13.047817 11.342786 10.980700 4.875522 3.509434 28 C 13.225629 11.695233 11.193603 5.074033 2.595330 29 C 12.193920 10.809534 10.208900 4.227091 3.511473 30 C 10.866858 9.436265 8.869488 2.843548 4.834429 31 C 14.585139 13.101859 12.564242 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575388 16.179215 33 H 2.148496 3.228266 2.129973 7.348370 14.530865 34 H 5.852502 4.212306 4.460747 4.126779 11.210354 35 H 7.532179 6.996754 6.633730 5.386063 10.713966 36 H 6.045078 4.890408 4.045901 2.564179 9.715909 37 H 10.054736 8.032462 8.076551 3.348605 7.733901 38 H 11.852902 9.950639 9.785866 4.090262 5.633898 39 H 13.957029 12.179304 11.879622 5.838734 3.489487 40 H 12.512878 11.286684 10.589094 4.860446 3.493012 41 H 10.091023 8.812215 8.149542 2.474321 5.652044 42 H 3.932233 3.306802 2.067198 4.960438 12.152066 43 H 4.154948 2.790072 2.084566 5.113613 12.451421 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060817 3.615602 1.517732 0.000000 15 C 4.681855 4.131586 2.686965 1.564594 0.000000 16 C 5.077806 5.052521 3.896769 2.591145 1.482953 17 C 5.836134 5.771502 4.998266 3.828769 2.454961 18 C 6.425282 5.926067 5.313558 4.369465 2.813819 19 C 5.884792 5.003788 4.510202 3.881145 2.424730 20 C 4.918012 3.924893 3.181535 2.682993 1.472790 21 C 5.489369 4.801847 2.599157 1.471908 1.581489 22 C 6.617942 6.182812 3.884371 2.622852 2.681229 23 C 8.507583 8.410322 6.087607 4.796177 4.887156 24 C 8.803451 8.386702 6.042104 4.837583 4.724323 25 C 10.204021 9.658348 7.322136 6.191091 5.954629 26 C 11.289097 10.874205 8.488298 7.335770 7.193644 27 C 12.581456 12.067353 9.695451 8.585977 8.361953 28 C 12.893214 12.179305 9.887174 8.853072 8.485706 29 C 11.962897 11.113517 8.911884 7.937469 7.471509 30 C 10.598370 9.810197 7.585625 6.568564 6.140775 31 C 14.290367 13.516418 11.247608 10.248095 9.841671 32 H 1.080138 3.134247 4.462508 4.878385 5.454759 33 H 3.148375 1.079562 2.878858 4.062269 4.430169 34 H 5.124397 5.452084 4.160405 2.760529 2.221777 35 H 7.493521 6.979376 6.341505 5.358494 3.797323 36 H 5.965620 4.905605 2.759030 2.181997 2.211435 37 H 9.279680 9.333737 7.032239 5.738104 5.863476 38 H 11.218063 10.984465 8.576496 7.390486 7.388045 39 H 13.433167 13.002954 10.602689 9.479154 9.311324 40 H 12.390448 11.395970 9.304440 8.417428 7.853850 41 H 9.922471 9.004648 6.886814 5.943940 5.411285 42 H 4.143975 2.666197 1.086726 2.175073 2.895060 43 H 3.901603 3.177456 1.093325 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332495 0.000000 21 C 2.640448 3.725282 4.037628 3.619202 2.644906 22 C 3.104456 4.126675 4.620535 4.559291 3.864347 23 C 4.749747 5.577256 6.283832 6.593596 6.128676 24 C 4.828602 5.531278 5.926177 6.116888 5.737504 25 C 6.068887 6.585877 6.784509 7.001857 6.783408 26 C 7.182629 7.699611 8.008455 8.321927 8.109904 27 C 8.373274 8.778712 8.951038 9.268140 9.157080 28 C 8.609032 8.897336 8.840896 9.080484 9.074383 29 C 7.713250 7.962062 7.756791 7.894281 7.917198 30 C 6.403860 6.757154 6.652788 6.765746 6.685279 31 C 9.966991 10.179439 10.037200 10.281447 10.348261 32 H 5.613263 6.302846 7.021086 6.631297 5.766137 33 H 5.521186 6.145588 6.051218 4.955990 3.929545 34 H 1.082010 2.111355 3.399436 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480134 4.377469 4.349919 3.676557 2.713128 37 H 5.576309 6.348206 7.142793 7.558695 7.137743 38 H 7.278259 7.885807 8.377465 8.742615 8.450974 39 H 9.257439 9.672549 9.916305 10.283650 10.164966 40 H 8.175780 8.322881 7.931032 7.993922 8.109374 41 H 5.812465 6.128306 5.869767 5.857782 5.795259 42 H 4.299122 5.240870 5.257939 4.248733 2.947538 43 H 4.684614 5.885938 6.293351 5.539525 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540543 1.475791 0.000000 26 C 6.092761 4.721748 3.032153 2.508935 1.400089 27 C 7.277184 5.973753 4.413337 3.780067 2.421860 28 C 7.448058 6.309129 5.212715 4.271647 2.796002 29 C 6.485978 5.518660 4.950505 3.764364 2.421356 30 C 5.126641 4.133742 3.767915 2.485200 1.399609 31 C 8.826252 7.727455 6.624513 5.707399 4.231768 32 H 6.316482 7.332821 9.050963 9.468568 10.898727 33 H 5.016051 6.466421 8.799977 8.614032 9.790203 34 H 2.971211 3.096388 4.332382 4.714739 6.047608 35 H 4.850390 5.234651 6.645114 6.196252 6.860705 36 H 1.085227 2.126334 4.476438 3.904946 4.939084 37 H 4.931833 3.482611 1.080050 2.210054 2.943451 38 H 6.288686 4.841548 2.741222 2.737984 2.161548 39 H 8.219747 6.866715 5.076361 4.654756 3.404988 40 H 6.946434 6.154462 5.889952 4.632262 3.404487 41 H 4.473643 3.736777 4.030953 2.675084 2.145756 42 H 2.759264 4.155369 6.491051 6.216744 7.364360 43 H 3.070922 4.102891 6.084191 6.130032 7.410175 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925191 13.244529 13.626104 12.746477 11.371690 33 H 11.060860 12.184983 12.180629 11.044746 9.796983 34 H 7.017598 8.281325 8.690347 7.937556 6.609338 35 H 8.038167 8.858651 8.655730 7.581679 6.610472 36 H 6.244459 7.311364 7.309765 6.235526 4.948751 37 H 2.926236 4.256594 5.285915 5.303289 4.303239 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084135 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609034 9.727008 9.768410 8.695793 7.430425 43 H 8.481499 9.702611 9.978573 9.090951 7.778191 31 32 33 34 35 31 C 0.000000 32 H 15.036655 0.000000 33 H 13.469530 4.163366 0.000000 34 H 10.079665 5.524261 6.068543 0.000000 35 H 9.762582 8.060132 7.049522 4.189892 0.000000 36 H 8.627192 6.889810 4.887920 3.980460 5.092419 37 H 6.626449 9.743842 9.777981 5.032203 7.444337 38 H 4.584407 11.783619 11.266207 6.952996 8.479394 39 H 2.673774 14.058538 13.157763 9.085222 9.811555 40 H 2.675435 13.216634 11.232014 8.522265 7.679843 41 H 4.599264 10.741101 8.923787 6.170456 5.859660 42 H 11.075186 5.193274 2.573655 4.776636 6.230781 43 H 11.339743 4.807813 3.535397 4.763000 7.301811 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585224 2.284099 0.000000 39 H 8.302924 4.712425 2.456399 0.000000 40 H 6.564844 6.320959 4.954605 4.299223 0.000000 41 H 4.165112 4.771870 4.293353 4.954500 2.479074 42 H 2.498139 7.499388 8.825825 10.684667 8.971259 43 H 3.209681 6.966421 8.491413 10.557136 9.544186 41 42 43 41 H 0.000000 42 H 6.631340 0.000000 43 H 7.174256 1.778603 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): 0.3240882 0.0641935 0.0618321 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 2862.2138799887 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 = 2862.1797877615 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000033 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 586. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2867 1859. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3198. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1800 1307. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001238 -0.000000351 0.000000104 2 9 -0.000000105 -0.000001742 0.000000084 3 9 -0.000001137 0.000000767 -0.000000070 4 8 0.000001015 0.000000392 -0.000000052 5 1 0.000001045 0.000000524 0.000000158 6 7 -0.000000086 0.000001482 -0.000000062 7 7 0.000000781 0.000000901 0.000000053 8 7 0.000000282 0.000001179 0.000000017 9 7 -0.000000066 0.000000086 0.000000047 10 7 -0.000000871 -0.000001039 -0.000000071 11 6 0.000000577 0.000001114 0.000000131 12 6 -0.000000259 0.000001530 -0.000000150 13 6 0.000000361 0.000001341 -0.000000099 14 6 0.000000377 0.000000223 0.000000046 15 6 -0.000000091 0.000000378 0.000000053 16 6 -0.000000043 -0.000000701 0.000000148 17 6 -0.000000786 -0.000001187 -0.000000123 18 6 -0.000001127 -0.000000953 -0.000000147 19 6 -0.000001221 -0.000000454 -0.000000127 20 6 -0.000001052 0.000000272 -0.000000113 21 6 -0.000000156 0.000000562 -0.000000159 22 6 0.000000478 -0.000000030 0.000000133 23 6 0.000001191 -0.000000492 0.000000106 24 6 0.000000457 -0.000000329 0.000000012 25 6 0.000000222 -0.000000473 0.000000006 26 6 0.000000705 -0.000000735 -0.000000012 27 6 0.000000339 -0.000001031 0.000000055 28 6 -0.000000324 -0.000000839 -0.000000094 29 6 -0.000000733 -0.000000390 -0.000000187 30 6 -0.000000492 -0.000000471 -0.000000071 31 6 -0.000000677 -0.000000796 0.000000248 32 1 0.000000896 0.000000845 0.000000067 33 1 -0.000000692 0.000001805 -0.000000057 34 1 0.000000491 -0.000000807 0.000000099 35 1 -0.000001572 -0.000001399 -0.000000158 36 1 -0.000000418 0.000000798 -0.000000012 37 1 0.000001536 -0.000000756 0.000000101 38 1 0.000001203 -0.000000768 0.000000134 39 1 0.000000703 -0.000001043 0.000000107 40 1 -0.000001356 -0.000000432 -0.000000073 41 1 -0.000000853 -0.000000209 -0.000000048 42 1 -0.000000349 0.000001542 -0.000000039 43 1 0.000000569 0.000001685 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001805 RMS 0.000000709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000835 RMS 0.000000128 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 22 26 29 DE= -3.59D-11 DEPred=-4.30D-11 R= 8.36D-01 Trust test= 8.36D-01 RLast= 1.60D-04 DXMaxT set to 5.15D-02 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00216 0.00274 0.00480 0.00990 0.01204 Eigenvalues --- 0.01340 0.01547 0.01616 0.01666 0.01804 Eigenvalues --- 0.01855 0.01906 0.01913 0.02049 0.02092 Eigenvalues --- 0.02115 0.02151 0.02157 0.02172 0.02199 Eigenvalues --- 0.02212 0.02221 0.02239 0.02294 0.02370 Eigenvalues --- 0.02439 0.02513 0.02547 0.02615 0.02748 Eigenvalues --- 0.03060 0.03329 0.04417 0.04946 0.05421 Eigenvalues --- 0.05677 0.05883 0.06352 0.06778 0.07233 Eigenvalues --- 0.08082 0.08575 0.09223 0.10429 0.12627 Eigenvalues --- 0.12959 0.14313 0.15746 0.15857 0.15954 Eigenvalues --- 0.15997 0.16003 0.16010 0.16026 0.16111 Eigenvalues --- 0.16357 0.17667 0.18081 0.20367 0.20549 Eigenvalues --- 0.21971 0.22450 0.22892 0.23039 0.23751 Eigenvalues --- 0.23917 0.24356 0.24591 0.24886 0.24960 Eigenvalues --- 0.25008 0.25674 0.25879 0.25979 0.27690 Eigenvalues --- 0.28416 0.29990 0.30823 0.31158 0.32585 Eigenvalues --- 0.32761 0.33315 0.34342 0.34798 0.34953 Eigenvalues --- 0.35098 0.35146 0.35259 0.35338 0.35392 Eigenvalues --- 0.35423 0.35475 0.35617 0.35804 0.35817 Eigenvalues --- 0.36027 0.36191 0.36987 0.40636 0.41928 Eigenvalues --- 0.42493 0.42932 0.43092 0.45839 0.46394 Eigenvalues --- 0.46721 0.47541 0.48120 0.49059 0.49942 Eigenvalues --- 0.50243 0.51250 0.51655 0.52575 0.53267 Eigenvalues --- 0.54072 0.56559 0.56742 0.57988 0.60789 Eigenvalues --- 0.64588 0.67856 1.28397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.25454046D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54544 0.45456 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 -0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 -0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 -0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 0.00000 2.55325 R5 1.84779 -0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 0.00000 -0.00000 2.60220 R7 2.55891 0.00000 -0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 -0.00000 0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 -0.00000 0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 -0.00000 -0.00000 0.00000 -0.00000 2.04117 R17 2.04008 0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 0.00000 2.86810 R19 2.05362 -0.00000 -0.00000 0.00000 -0.00000 2.05362 R20 2.06608 0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.95665 0.00000 0.00001 -0.00000 0.00000 2.95666 R22 2.78150 0.00000 -0.00000 0.00000 -0.00000 2.78150 R23 2.80238 0.00000 -0.00000 0.00000 -0.00000 2.80237 R24 2.78317 0.00000 -0.00000 0.00000 0.00000 2.78317 R25 2.98858 0.00000 -0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 0.00000 -0.00000 0.00000 0.00000 2.04470 R28 2.74416 0.00000 -0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 -0.00000 0.00000 2.54469 R30 2.05629 0.00000 -0.00000 0.00000 0.00000 2.05629 R31 2.51805 -0.00000 0.00000 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0.00000 -0.00000 0.00000 0.00000 0.00100 D110 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 -0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.606645D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.676023 5.266833 7.282261 2 9 0 -1.112105 8.030615 3.892268 3 9 0 3.895937 9.709995 3.958775 4 8 0 3.114760 5.646227 4.846704 5 1 0 3.306539 5.419901 3.914981 6 7 0 5.274055 7.430761 0.934972 7 7 0 4.410472 6.014533 2.459408 8 7 0 4.980428 7.078955 3.073768 9 7 0 2.050536 7.512670 8.466845 10 7 0 -0.484234 9.387406 15.401874 11 6 0 4.610192 6.276204 1.179745 12 6 0 5.484019 7.909624 2.148410 13 6 0 4.949465 7.185140 4.522125 14 6 0 3.544695 6.939801 5.041684 15 6 0 2.434328 8.036707 4.932867 16 6 0 1.071801 7.565203 4.585949 17 6 0 0.122057 8.444059 4.215720 18 6 0 0.362458 9.864350 4.399334 19 6 0 1.650044 10.255202 4.347632 20 6 0 2.671542 9.404771 4.441704 21 6 0 3.085529 7.562547 6.293828 22 6 0 2.306345 6.890279 7.353260 23 6 0 1.026450 5.483190 8.854821 24 6 0 1.324907 6.728183 9.334697 25 6 0 0.937759 7.281964 10.646720 26 6 0 0.400375 6.469930 11.652735 27 6 0 0.030929 7.006660 12.875457 28 6 0 0.201084 8.375263 13.112410 29 6 0 0.743913 9.195431 12.117784 30 6 0 1.108019 8.648373 10.897403 31 6 0 -0.177967 8.935571 14.378824 32 1 0 4.264275 5.609203 0.403762 33 1 0 5.980225 8.834824 2.399884 34 1 0 0.846371 6.508844 4.649462 35 1 0 -0.458740 10.489144 4.744764 36 1 0 3.720743 8.339999 6.705884 37 1 0 0.459444 4.694650 9.327279 38 1 0 0.277559 5.404650 11.490592 39 1 0 -0.383099 6.371231 13.650025 40 1 0 0.876384 10.255205 12.304007 41 1 0 1.529331 9.276657 10.121826 42 1 0 5.323239 8.167789 4.797203 43 1 0 5.598913 6.417454 4.951349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186926 0.000000 3 F 5.976224 5.282539 0.000000 4 O 2.854092 4.945972 4.232359 0.000000 5 H 3.744407 5.132325 4.330613 0.977809 0.000000 6 N 7.610288 7.063176 4.029578 4.811316 4.098186 7 N 5.594298 6.051158 4.021104 2.741112 1.921183 8 N 5.649274 6.220495 2.980223 2.945629 2.502400 9 N 2.566570 5.585456 5.343822 4.209704 5.164949 10 N 9.358095 11.606297 12.257017 11.762686 12.730270 11 C 6.846084 6.571181 4.474828 4.009959 3.148695 12 C 6.916762 6.823820 3.006786 4.244660 3.749788 13 C 4.691873 6.152574 2.793237 2.416557 2.486744 14 C 3.363174 4.919026 2.995002 1.377024 1.906901 15 C 3.710374 3.695953 2.425911 2.486928 2.940157 16 C 3.594118 2.338214 3.601281 2.814985 3.169633 17 C 4.681159 1.341161 3.988832 4.145151 4.401921 18 C 5.583357 2.407080 3.564182 5.056468 5.353068 19 C 5.787620 3.575697 2.343608 4.861802 5.129454 20 C 5.116869 4.062778 1.351119 3.806195 4.069379 21 C 2.869496 4.858673 3.274258 2.401522 3.209157 22 C 1.742964 4.996462 4.690429 2.912735 3.870938 23 C 1.715139 5.974088 7.076094 4.522458 5.441032 24 C 2.543879 6.103719 6.663478 4.951393 5.917077 25 C 3.990660 7.098242 7.705501 6.407429 7.375276 26 C 4.709115 8.059044 9.050635 7.373495 8.331938 27 C 6.084174 9.113325 10.087295 8.707564 9.671482 28 C 6.769670 9.319564 9.961048 9.179273 10.147449 29 C 6.299603 8.512386 8.761818 8.431273 9.386568 30 C 4.982639 7.374448 7.552753 7.046336 8.000671 31 C 8.201105 10.566901 11.214893 10.607692 11.575566 32 H 7.357310 6.851158 5.439695 4.589389 3.644414 33 H 7.422554 7.292126 2.745965 4.936088 4.594106 34 H 3.026970 2.593214 4.474848 2.434872 2.788850 35 H 6.186165 2.682909 4.493112 6.019480 6.368916 36 H 3.735965 5.600765 3.074767 3.328689 4.060502 37 H 2.447357 6.567935 8.110734 5.294502 6.158321 38 H 4.436750 8.158516 9.399836 7.228369 8.158728 39 H 6.782927 9.924658 11.107557 9.500480 10.454164 40 H 7.123286 8.925259 8.891448 9.047893 9.983064 41 H 4.915622 6.880203 6.616027 6.597009 7.520503 42 H 5.281405 6.500106 2.262422 3.352329 3.520836 43 H 4.705969 6.982958 3.837467 2.603221 2.706316 6 7 8 9 10 6 N 0.000000 7 N 2.252861 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193100 6.625934 6.152858 0.000000 10 N 15.693234 14.242255 13.681143 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821925 15.424062 12 C 1.321297 2.200134 1.341604 7.202014 14.610208 13 C 3.610173 2.432208 1.452574 4.906311 12.358964 14 C 4.482946 2.876427 2.439956 3.780532 11.382292 15 C 4.941092 3.756638 3.294870 3.593176 10.951826 16 C 5.568361 4.251290 4.219063 4.002754 11.078172 17 C 6.191378 5.232373 5.174103 4.760103 11.242220 18 C 6.484439 5.913613 5.553486 4.992459 11.045372 19 C 5.723388 5.400798 4.775221 4.964856 11.291788 20 C 4.792385 4.295007 3.551285 4.490819 11.405461 21 C 5.790021 4.342187 3.767399 2.407427 9.951373 22 C 7.091815 5.398524 5.049790 1.301107 8.877114 23 C 9.195607 7.255014 7.183383 2.306094 7.771034 24 C 9.308317 7.569650 7.258452 1.376636 6.866956 25 C 10.636900 8.983216 8.586850 2.458322 5.391331 26 C 11.812976 10.040195 9.744049 3.736340 4.832209 27 C 13.047812 11.342785 10.980705 4.875522 3.509434 28 C 13.225624 11.695231 11.193609 5.074033 2.595330 29 C 12.193913 10.809532 10.208906 4.227091 3.511474 30 C 10.866851 9.436263 8.869492 2.843549 4.834429 31 C 14.585134 13.101858 12.564249 6.476292 1.159563 32 H 2.149399 2.100321 3.130811 8.575380 16.179200 33 H 2.148496 3.228267 2.129974 7.348372 14.530875 34 H 5.852499 4.212302 4.460747 4.126754 11.210308 35 H 7.532142 6.996729 6.633714 5.386070 10.713938 36 H 6.045074 4.890406 4.045900 2.564186 9.715922 37 H 10.054730 8.032456 8.076547 3.348605 7.733899 38 H 11.852899 9.950638 9.785868 4.090262 5.633897 39 H 13.957026 12.179304 11.879626 5.838734 3.489487 40 H 12.512871 11.286682 10.589101 4.860446 3.493012 41 H 10.091015 8.812211 8.149546 2.474321 5.652045 42 H 3.932233 3.306802 2.067198 4.960448 12.152088 43 H 4.154950 2.790073 2.084567 5.113628 12.451456 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060814 3.615600 1.517732 0.000000 15 C 4.681846 4.131582 2.686967 1.564596 0.000000 16 C 5.077790 5.052513 3.896768 2.591144 1.482953 17 C 5.836103 5.771484 4.998262 3.828768 2.454961 18 C 6.425246 5.926044 5.313556 4.369466 2.813820 19 C 5.884761 5.003767 4.510200 3.881146 2.424731 20 C 4.917995 3.924881 3.181534 2.682993 1.472790 21 C 5.489364 4.801844 2.599158 1.471908 1.581488 22 C 6.617937 6.182810 3.884373 2.622851 2.681227 23 C 8.507577 8.410318 6.087605 4.796175 4.887156 24 C 8.803444 8.386700 6.042109 4.837583 4.724316 25 C 10.204015 9.658349 7.322146 6.191092 5.954617 26 C 11.289093 10.874206 8.488306 7.335771 7.193635 27 C 12.581450 12.067355 9.695463 8.585978 8.361941 28 C 12.893207 12.179307 9.887190 8.853074 8.485689 29 C 11.962888 11.113520 8.911900 7.937471 7.471490 30 C 10.598362 9.810199 7.585639 6.568566 6.140758 31 C 14.290359 13.516422 11.247625 10.248097 9.841653 32 H 1.080138 3.134247 4.462508 4.878381 5.454749 33 H 3.148375 1.079562 2.878859 4.062268 4.430167 34 H 5.124392 5.452084 4.160405 2.760528 2.221777 35 H 7.493483 6.979352 6.341505 5.358497 3.797324 36 H 5.965617 4.905602 2.759032 2.181997 2.211433 37 H 9.279673 9.333733 7.032235 5.738101 5.863477 38 H 11.218061 10.984466 8.576502 7.390486 7.388040 39 H 13.433163 13.002957 10.602700 9.479155 9.311313 40 H 12.390439 11.395973 9.304460 8.417430 7.853828 41 H 9.922462 9.004649 6.886829 5.943941 5.411265 42 H 4.143976 2.666197 1.086726 2.175074 2.895064 43 H 3.901605 3.177458 1.093325 2.121513 3.554845 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413311 1.452147 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442128 2.733845 2.354757 1.332495 0.000000 21 C 2.640446 3.725287 4.037637 3.619211 2.644907 22 C 3.104453 4.126682 4.620549 4.559302 3.864349 23 C 4.749748 5.577269 6.283853 6.593612 6.128681 24 C 4.828590 5.531275 5.926184 6.116895 5.737503 25 C 6.068866 6.585863 6.784505 7.001857 6.783401 26 C 7.182611 7.699600 8.008455 8.321928 8.109899 27 C 8.373251 8.778694 8.951031 9.268136 9.157072 28 C 8.609001 8.897307 8.840877 9.080473 9.074370 29 C 7.713215 7.962027 7.756766 7.894267 7.917182 30 C 6.403828 6.757126 6.652770 6.765736 6.685266 31 C 9.966957 10.179404 10.037176 10.281432 10.348246 32 H 5.613245 6.302810 7.021044 6.631261 5.766118 33 H 5.521181 6.145575 6.051201 4.955973 3.929536 34 H 1.082010 2.111355 3.399435 3.843461 3.429403 35 H 3.304121 2.190795 1.088143 2.158567 3.326616 36 H 3.480133 4.377475 4.349931 3.676568 2.713130 37 H 5.576313 6.348223 7.142817 7.558713 7.137749 38 H 7.278249 7.885807 8.377474 8.742622 8.450973 39 H 9.257418 9.672534 9.916301 10.283648 10.164958 40 H 8.175740 8.322838 7.930999 7.993901 8.109355 41 H 5.812431 6.128273 5.869744 5.857768 5.795244 42 H 4.299124 5.240873 5.257944 4.248738 2.947542 43 H 4.684612 5.885935 6.293352 5.539526 4.213467 21 22 23 24 25 21 C 0.000000 22 C 1.476980 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611488 2.217113 1.367248 0.000000 25 C 4.862027 3.587941 2.540542 1.475791 0.000000 26 C 6.092762 4.721748 3.032153 2.508935 1.400089 27 C 7.277186 5.973753 4.413337 3.780067 2.421859 28 C 7.448060 6.309129 5.212714 4.271647 2.796002 29 C 6.485980 5.518660 4.950504 3.764364 2.421356 30 C 5.126643 4.133742 3.767915 2.485200 1.399609 31 C 8.826254 7.727455 6.624512 5.707399 4.231768 32 H 6.316476 7.332815 9.050955 9.468559 10.898717 33 H 5.016049 6.466420 8.799974 8.614033 9.790206 34 H 2.971205 3.096376 4.332371 4.714715 6.047576 35 H 4.850403 5.234671 6.645144 6.196266 6.860707 36 H 1.085227 2.126336 4.476439 3.904951 4.939091 37 H 4.931834 3.482611 1.080050 2.210054 2.943451 38 H 6.288686 4.841548 2.741222 2.737984 2.161548 39 H 8.219748 6.866715 5.076360 4.654756 3.404988 40 H 6.946436 6.154462 5.889952 4.632262 3.404487 41 H 4.473645 3.736778 4.030953 2.675085 2.145756 42 H 2.759266 4.155371 6.491050 6.216750 7.364371 43 H 3.070926 4.102895 6.084189 6.130043 7.410194 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925183 13.244519 13.626091 12.746462 11.371676 33 H 11.060864 12.184988 12.180636 11.044754 9.796988 34 H 7.017569 8.281290 8.690306 7.937511 6.609297 35 H 8.038174 8.858648 8.655713 7.581655 6.610457 36 H 6.244465 7.311371 7.309776 6.235539 4.948762 37 H 2.926236 4.256593 5.285914 5.303289 4.303239 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871143 40 H 3.870277 3.405054 2.154930 1.084135 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609044 9.727022 9.768428 8.695814 7.430442 43 H 8.481517 9.702633 9.978602 9.090983 7.778218 31 32 33 34 35 31 C 0.000000 32 H 15.036642 0.000000 33 H 13.469539 4.163366 0.000000 34 H 10.079621 5.524254 6.068545 0.000000 35 H 9.762558 8.060087 7.049504 4.189891 0.000000 36 H 8.627204 6.889805 4.887919 3.980454 5.092436 37 H 6.626448 9.743834 9.777979 5.032195 7.444372 38 H 4.584407 11.783614 11.266209 6.952975 8.479411 39 H 2.673774 14.058530 13.157768 9.085190 9.811555 40 H 2.675435 13.216617 11.232022 8.522217 7.679808 41 H 4.599264 10.741086 8.923793 6.170413 5.859638 42 H 11.075207 5.193274 2.573656 4.776638 6.230788 43 H 11.339776 4.807814 3.535400 4.762997 7.301815 36 37 38 39 40 36 H 0.000000 37 H 5.549446 0.000000 38 H 6.585227 2.284099 0.000000 39 H 8.302931 4.712424 2.456399 0.000000 40 H 6.564859 6.320958 4.954605 4.299223 0.000000 41 H 4.165127 4.771870 4.293354 4.954500 2.479074 42 H 2.498142 7.499386 8.825830 10.684680 8.971283 43 H 3.209687 6.966417 8.491424 10.557157 9.544223 41 42 43 41 H 0.000000 42 H 6.631361 0.000000 43 H 7.174286 1.778603 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): 0.3240896 0.0641936 0.0618322 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 2862.2147653932 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 = 2862.1806731449 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000026 -0.000009 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1980. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2845 1357. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1946 1837. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001030 -0.000000348 0.000000028 2 9 -0.000000371 -0.000001846 0.000000034 3 9 -0.000001136 0.000000819 -0.000000199 4 8 0.000001147 0.000000443 -0.000000151 5 1 0.000000952 0.000000398 0.000000250 6 7 0.000000213 0.000001604 -0.000000411 7 7 0.000000669 0.000000969 0.000000178 8 7 0.000000325 0.000001236 -0.000000132 9 7 0.000000057 0.000000056 0.000000209 10 7 -0.000000785 -0.000001013 0.000000039 11 6 0.000000731 0.000001145 0.000000384 12 6 -0.000000461 0.000001276 -0.000000098 13 6 0.000000088 0.000001362 -0.000000029 14 6 0.000000130 0.000000613 0.000000152 15 6 -0.000000157 0.000000034 -0.000000329 16 6 -0.000000162 -0.000000485 -0.000000017 17 6 -0.000000165 -0.000001285 0.000000044 18 6 -0.000001364 -0.000000982 -0.000000100 19 6 -0.000001458 0.000000131 -0.000000109 20 6 -0.000000875 -0.000000311 0.000000259 21 6 0.000000026 0.000000424 0.000000030 22 6 0.000000409 -0.000000017 0.000000033 23 6 0.000001160 -0.000000408 -0.000000077 24 6 0.000000564 -0.000000256 0.000000079 25 6 0.000000177 -0.000000387 0.000000002 26 6 0.000000716 -0.000000737 -0.000000108 27 6 0.000000310 -0.000000721 0.000000229 28 6 -0.000000290 -0.000000880 -0.000000086 29 6 -0.000000773 -0.000000426 0.000000079 30 6 -0.000000549 -0.000000626 -0.000000127 31 6 -0.000000670 -0.000000926 -0.000000006 32 1 0.000000973 0.000000832 0.000000069 33 1 -0.000000704 0.000001754 -0.000000052 34 1 0.000000553 -0.000000717 -0.000000017 35 1 -0.000001447 -0.000001488 -0.000000090 36 1 -0.000000416 0.000000830 0.000000003 37 1 0.000001508 -0.000000786 0.000000115 38 1 0.000001172 -0.000000792 0.000000099 39 1 0.000000720 -0.000001033 0.000000076 40 1 -0.000001297 -0.000000495 -0.000000074 41 1 -0.000000814 -0.000000202 -0.000000096 42 1 -0.000000368 0.000001551 -0.000000035 43 1 0.000000629 0.000001687 -0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001846 RMS 0.000000710 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 0.000000094 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 22 26 30 DE= -3.46D-11 DEPred=-3.61D-11 R= 9.58D-01 Trust test= 9.58D-01 RLast= 7.69D-05 DXMaxT set to 5.15D-02 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00215 0.00242 0.00508 0.00879 0.01086 Eigenvalues --- 0.01256 0.01525 0.01676 0.01687 0.01809 Eigenvalues --- 0.01851 0.01900 0.01926 0.02029 0.02095 Eigenvalues --- 0.02124 0.02148 0.02156 0.02178 0.02192 Eigenvalues --- 0.02213 0.02215 0.02237 0.02266 0.02378 Eigenvalues --- 0.02448 0.02516 0.02533 0.02590 0.02777 Eigenvalues --- 0.02933 0.03397 0.04372 0.05023 0.05355 Eigenvalues --- 0.05673 0.05857 0.06393 0.06823 0.07286 Eigenvalues --- 0.08072 0.08372 0.09221 0.10173 0.12008 Eigenvalues --- 0.13013 0.14272 0.15734 0.15859 0.15912 Eigenvalues --- 0.15995 0.16004 0.16009 0.16032 0.16084 Eigenvalues --- 0.16346 0.17408 0.18206 0.20605 0.20821 Eigenvalues --- 0.21960 0.22384 0.22862 0.23040 0.23793 Eigenvalues --- 0.24032 0.24364 0.24485 0.24889 0.24993 Eigenvalues --- 0.25072 0.25801 0.25917 0.26012 0.27357 Eigenvalues --- 0.28805 0.29979 0.30450 0.31257 0.32568 Eigenvalues --- 0.32763 0.33395 0.34279 0.34772 0.34918 Eigenvalues --- 0.35121 0.35135 0.35281 0.35339 0.35397 Eigenvalues --- 0.35421 0.35481 0.35595 0.35802 0.35930 Eigenvalues --- 0.36019 0.36232 0.36666 0.40468 0.42037 Eigenvalues --- 0.42560 0.42848 0.43744 0.45816 0.45940 Eigenvalues --- 0.46691 0.47659 0.48064 0.48804 0.49790 Eigenvalues --- 0.50315 0.51185 0.51673 0.52592 0.53313 Eigenvalues --- 0.54068 0.56625 0.57072 0.58021 0.60985 Eigenvalues --- 0.64480 0.68071 1.28390 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.02513239D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68284 0.31716 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29372 R2 3.24114 -0.00000 -0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 0.00000 -0.00000 0.00000 0.00000 2.55325 R5 1.84779 -0.00000 -0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 -0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 -0.00000 -0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 -0.00000 0.00000 0.00000 2.86810 R19 2.05362 0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 -0.00000 -0.00000 0.00000 0.00000 2.95666 R22 2.78150 -0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80237 -0.00000 0.00000 -0.00000 -0.00000 2.80237 R24 2.78317 -0.00000 -0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 -0.00000 -0.00000 0.00000 -0.00000 2.54340 R27 2.04470 -0.00000 -0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 -0.00000 0.00000 0.00000 2.54470 R30 2.05629 -0.00000 -0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 -0.00000 -0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R34 2.58372 0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 -0.00000 -0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 -0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 -0.00000 0.00000 -0.00000 0.00000 2.04946 R41 2.64438 -0.00000 -0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 -0.00000 -0.00000 0.00000 0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 -0.00000 -0.00000 -0.00000 -0.00000 1.55291 A2 1.86619 0.00000 0.00000 0.00000 0.00000 1.86620 A3 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-0.00000 -0.00000 -0.00186 D109 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.415313D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675993 5.266845 7.282250 2 9 0 -1.112102 8.030611 3.892235 3 9 0 3.895936 9.709999 3.958782 4 8 0 3.114757 5.646229 4.846706 5 1 0 3.306544 5.419898 3.914986 6 7 0 5.274062 7.430757 0.934981 7 7 0 4.410490 6.014524 2.459419 8 7 0 4.980434 7.078954 3.073777 9 7 0 2.050528 7.512673 8.466845 10 7 0 -0.484200 9.387394 15.401893 11 6 0 4.610211 6.276193 1.179756 12 6 0 5.484016 7.909626 2.148418 13 6 0 4.949462 7.185144 4.522133 14 6 0 3.544690 6.939804 5.041685 15 6 0 2.434322 8.036709 4.932860 16 6 0 1.071798 7.565202 4.585932 17 6 0 0.122056 8.444058 4.215696 18 6 0 0.362454 9.864349 4.399310 19 6 0 1.650039 10.255205 4.347619 20 6 0 2.671538 9.404773 4.441700 21 6 0 3.085516 7.562552 6.293826 22 6 0 2.306330 6.890285 7.353256 23 6 0 1.026425 5.483200 8.854813 24 6 0 1.324895 6.728188 9.334695 25 6 0 0.937757 7.281965 10.646722 26 6 0 0.400382 6.469928 11.652739 27 6 0 0.030944 7.006655 12.875465 28 6 0 0.201100 8.375257 13.112421 29 6 0 0.743920 9.195428 12.117792 30 6 0 1.108017 8.648374 10.897407 31 6 0 -0.177941 8.935561 14.378839 32 1 0 4.264305 5.609186 0.403773 33 1 0 5.980212 8.834832 2.399891 34 1 0 0.846370 6.508844 4.649443 35 1 0 -0.458748 10.489142 4.744731 36 1 0 3.720727 8.340005 6.705884 37 1 0 0.459413 4.694663 9.327268 38 1 0 0.277566 5.404648 11.490595 39 1 0 -0.383077 6.371223 13.650035 40 1 0 0.876392 10.255201 12.304017 41 1 0 1.529322 9.276659 10.121829 42 1 0 5.323233 8.167794 4.797211 43 1 0 5.598910 6.417460 4.951362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186915 0.000000 3 F 5.976220 5.282539 0.000000 4 O 2.854094 4.945971 4.232361 0.000000 5 H 3.744408 5.132327 4.330620 0.977809 0.000000 6 N 7.610286 7.063164 4.029584 4.811313 4.098184 7 N 5.594301 6.051165 4.021118 2.741114 1.921185 8 N 5.649276 6.220492 2.980229 2.945629 2.502400 9 N 2.566571 5.585476 5.343819 4.209703 5.164949 10 N 9.358096 11.606349 12.257016 11.762686 12.730271 11 C 6.846084 6.571180 4.474841 4.009958 3.148694 12 C 6.916760 6.823806 3.006786 4.244657 3.749786 13 C 4.691878 6.152573 2.793238 2.416557 2.486745 14 C 3.363176 4.919026 2.995002 1.377024 1.906902 15 C 3.710370 3.695952 2.425911 2.486927 2.940159 16 C 3.594111 2.338214 3.601281 2.814985 3.169635 17 C 4.681149 1.341161 3.988832 4.145151 4.401924 18 C 5.583348 2.407080 3.564181 5.056468 5.353072 19 C 5.787613 3.575698 2.343607 4.861804 5.129461 20 C 5.116863 4.062778 1.351120 3.806196 4.069384 21 C 2.869496 4.858675 3.274254 2.401521 3.209158 22 C 1.742964 4.996467 4.690426 2.912735 3.870939 23 C 1.715139 5.974093 7.076090 4.522458 5.441033 24 C 2.543880 6.103739 6.663475 4.951392 5.917077 25 C 3.990660 7.098273 7.705499 6.407429 7.375277 26 C 4.709115 8.059080 9.050632 7.373493 8.331937 27 C 6.084174 9.113367 10.087293 8.707562 9.671481 28 C 6.769670 9.319608 9.961047 9.179272 10.147450 29 C 6.299603 8.512426 8.761817 8.431274 9.386570 30 C 4.982639 7.374482 7.552751 7.046336 8.000673 31 C 8.201105 10.566951 11.214893 10.607692 11.575567 32 H 7.357310 6.851162 5.439711 4.589388 3.644414 33 H 7.422551 7.292104 2.745954 4.936084 4.594103 34 H 3.026964 2.593213 4.474848 2.434871 2.788851 35 H 6.186156 2.682908 4.493112 6.019480 6.368920 36 H 3.735967 5.600766 3.074760 3.328689 4.060502 37 H 2.447357 6.567937 8.110729 5.294504 6.158321 38 H 4.436750 8.158549 9.399832 7.228366 8.158724 39 H 6.782928 9.924702 11.107555 9.500477 10.454162 40 H 7.123286 8.925300 8.891448 9.047894 9.983068 41 H 4.915621 6.880232 6.616025 6.597011 7.520507 42 H 5.281410 6.500104 2.262419 3.352329 3.520836 43 H 4.705978 6.982957 3.837467 2.603222 2.706315 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193098 6.625937 6.152856 0.000000 10 N 15.693233 14.242257 13.681139 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821926 15.424065 12 C 1.321297 2.200134 1.341604 7.202009 14.610202 13 C 3.610174 2.432207 1.452574 4.906306 12.358955 14 C 4.482944 2.876430 2.439956 3.780531 11.382291 15 C 4.941087 3.756645 3.294870 3.593183 10.951839 16 C 5.568352 4.251297 4.219062 4.002768 11.078200 17 C 6.191368 5.232381 5.174101 4.760121 11.242261 18 C 6.484431 5.913622 5.553485 4.992476 11.045412 19 C 5.723386 5.400811 4.775224 4.964866 11.291813 20 C 4.792385 4.295018 3.551288 4.490822 11.405473 21 C 5.790019 4.342191 3.767399 2.407426 9.951372 22 C 7.091813 5.398527 5.049789 1.301108 8.877115 23 C 9.195605 7.255017 7.183383 2.306094 7.771035 24 C 9.308315 7.569652 7.258450 1.376635 6.866956 25 C 10.636898 8.983218 8.586847 2.458322 5.391331 26 C 11.812972 10.040194 9.744044 3.736339 4.832209 27 C 13.047809 11.342785 10.980700 4.875521 3.509434 28 C 13.225622 11.695233 11.193606 5.074033 2.595330 29 C 12.193914 10.809536 10.208904 4.227092 3.511474 30 C 10.866851 9.436267 8.869491 2.843550 4.834429 31 C 14.585133 13.101860 12.564245 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575383 16.179207 33 H 2.148496 3.228267 2.129973 7.348364 14.530864 34 H 5.852488 4.212305 4.460744 4.126770 11.210337 35 H 7.532133 6.996738 6.633715 5.386091 10.713991 36 H 6.045073 4.890408 4.045901 2.564181 9.715915 37 H 10.054728 8.032459 8.076548 3.348605 7.733899 38 H 11.852893 9.950635 9.785862 4.090260 5.633898 39 H 13.957022 12.179303 11.879620 5.838733 3.489487 40 H 12.512873 11.286687 10.589100 4.860447 3.493012 41 H 10.091016 8.812218 8.149547 2.474323 5.652045 42 H 3.932234 3.306802 2.067199 4.960443 12.152077 43 H 4.154951 2.790068 2.084566 5.113621 12.451438 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480340 2.538730 0.000000 14 C 4.060815 3.615597 1.517732 0.000000 15 C 4.681848 4.131574 2.686967 1.564596 0.000000 16 C 5.077790 5.052502 3.896767 2.591144 1.482952 17 C 5.836104 5.771471 4.998261 3.828768 2.454960 18 C 6.425250 5.926033 5.313555 4.369467 2.813820 19 C 5.884769 5.003759 4.510202 3.881148 2.424733 20 C 4.918003 3.924875 3.181535 2.682993 1.472789 21 C 5.489365 4.801840 2.599159 1.471907 1.581489 22 C 6.617937 6.182806 3.884372 2.622851 2.681229 23 C 8.507577 8.410315 6.087606 4.796175 4.887156 24 C 8.803445 8.386696 6.042106 4.837583 4.724321 25 C 10.204016 9.658344 7.322140 6.191091 5.954625 26 C 11.289092 10.874199 8.488299 7.335768 7.193643 27 C 12.581450 12.067349 9.695454 8.585976 8.361951 28 C 12.893209 12.179302 9.887182 8.853073 8.485701 29 C 11.962892 11.113516 8.911895 7.937471 7.471502 30 C 10.598365 9.810195 7.585635 6.568566 6.140768 31 C 14.290362 13.516417 11.247617 10.248096 9.841665 32 H 1.080138 3.134247 4.462507 4.878383 5.454753 33 H 3.148375 1.079562 2.878859 4.062263 4.430154 34 H 5.124389 5.452072 4.160404 2.760528 2.221777 35 H 7.493486 6.979341 6.341506 5.358498 3.797325 36 H 5.965617 4.905600 2.759033 2.181997 2.211434 37 H 9.279673 9.333730 7.032237 5.738102 5.863477 38 H 11.218057 10.984458 8.576493 7.390482 7.388046 39 H 13.433162 13.002949 10.602690 9.479152 9.311323 40 H 12.390444 11.395970 9.304455 8.417431 7.853841 41 H 9.922467 9.004647 6.886827 5.943943 5.411275 42 H 4.143976 2.666197 1.086726 2.175074 2.895064 43 H 3.901602 3.177461 1.093325 2.121514 3.554845 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413311 1.452147 0.000000 19 C 2.761751 2.373266 1.346595 0.000000 20 C 2.442128 2.733845 2.354756 1.332495 0.000000 21 C 2.640448 3.725288 4.037639 3.619212 2.644906 22 C 3.104458 4.126687 4.620553 4.559304 3.864348 23 C 4.749751 5.577273 6.283855 6.593612 6.128678 24 C 4.828602 5.531291 5.926198 6.116902 5.737504 25 C 6.068884 6.585888 6.784528 7.001870 6.783406 26 C 7.182631 7.699628 8.008481 8.321944 8.109905 27 C 8.373274 8.778726 8.951062 9.268155 9.157079 28 C 8.609025 8.897342 8.840912 9.080494 9.074380 29 C 7.713239 7.962060 7.756799 7.894287 7.917192 30 C 6.403849 6.757153 6.652798 6.765752 6.685274 31 C 9.966983 10.179443 10.037214 10.281456 10.348257 32 H 5.613248 6.302815 7.021052 6.631274 5.766129 33 H 5.521165 6.145555 6.051181 4.955956 3.929522 34 H 1.082010 2.111355 3.399435 3.843462 3.429403 35 H 3.304121 2.190795 1.088143 2.158567 3.326616 36 H 3.480134 4.377476 4.349931 3.676567 2.713127 37 H 5.576314 6.348224 7.142816 7.558711 7.137745 38 H 7.278266 7.885832 8.377496 8.742635 8.450977 39 H 9.257441 9.672568 9.916333 10.283668 10.164966 40 H 8.175764 8.322872 7.931033 7.993923 8.109365 41 H 5.812449 6.128297 5.869768 5.857783 5.795251 42 H 4.299123 5.240871 5.257943 4.248738 2.947541 43 H 4.684612 5.885935 6.293352 5.539528 4.213467 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862027 3.587941 2.540542 1.475791 0.000000 26 C 6.092761 4.721747 3.032154 2.508934 1.400089 27 C 7.277184 5.973752 4.413337 3.780067 2.421860 28 C 7.448060 6.309130 5.212714 4.271647 2.796002 29 C 6.485981 5.518661 4.950503 3.764364 2.421356 30 C 5.126643 4.133743 3.767914 2.485200 1.399609 31 C 8.826254 7.727456 6.624512 5.707399 4.231768 32 H 6.316478 7.332816 9.050956 9.468562 10.898720 33 H 5.016043 6.466414 8.799969 8.614026 9.790198 34 H 2.971207 3.096383 4.332378 4.714731 6.047596 35 H 4.850406 5.234676 6.645147 6.196284 6.860737 36 H 1.085227 2.126335 4.476438 3.904948 4.939087 37 H 4.931833 3.482611 1.080050 2.210054 2.943450 38 H 6.288683 4.841546 2.741223 2.737984 2.161548 39 H 8.219746 6.866714 5.076361 4.654756 3.404989 40 H 6.946438 6.154463 5.889951 4.632262 3.404487 41 H 4.473647 3.736779 4.030952 2.675085 2.145756 42 H 2.759266 4.155371 6.491051 6.216747 7.364365 43 H 3.070926 4.102894 6.084191 6.130038 7.410184 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925184 13.244522 13.626097 12.746469 11.371682 33 H 11.060854 12.184978 12.180626 11.044745 9.796980 34 H 7.017591 8.281315 8.690332 7.937536 6.609319 35 H 8.038207 8.858689 8.655758 7.581698 6.610492 36 H 6.244459 7.311365 7.309770 6.235534 4.948758 37 H 2.926237 4.256594 5.285913 5.303287 4.303237 38 H 1.084525 2.131927 3.385363 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871143 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609035 9.727012 9.768419 8.695807 7.430437 43 H 8.481503 9.702618 9.978587 9.090971 7.778209 31 32 33 34 35 31 C 0.000000 32 H 15.036648 0.000000 33 H 13.469529 4.163366 0.000000 34 H 10.079649 5.524253 6.068529 0.000000 35 H 9.762608 8.060094 7.049484 4.189892 0.000000 36 H 8.627198 6.889807 4.887914 3.980456 5.092438 37 H 6.626447 9.743835 9.777974 5.032200 7.444371 38 H 4.584407 11.783613 11.266198 6.952995 8.479441 39 H 2.673774 14.058532 13.157757 9.085215 9.811597 40 H 2.675435 13.216627 11.232014 8.522242 7.679853 41 H 4.599264 10.741094 8.923786 6.170432 5.859669 42 H 11.075197 5.193274 2.573656 4.776637 6.230789 43 H 11.339760 4.807811 3.535405 4.762997 7.301816 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585221 2.284103 0.000000 39 H 8.302924 4.712426 2.456400 0.000000 40 H 6.564855 6.320956 4.954605 4.299223 0.000000 41 H 4.165124 4.771868 4.293353 4.954500 2.479074 42 H 2.498142 7.499387 8.825821 10.684669 8.971277 43 H 3.209688 6.966420 8.491410 10.557140 9.544211 41 42 43 41 H 0.000000 42 H 6.631357 0.000000 43 H 7.174280 1.778603 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): 0.3240888 0.0641935 0.0618321 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 2862.2142047861 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 = 2862.1801125495 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000026 0.000016 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2657 2477. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3425 2688. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001228 -0.000000275 0.000000137 2 9 -0.000000209 -0.000001745 0.000000066 3 9 -0.000001153 0.000000783 -0.000000155 4 8 0.000001054 0.000000405 0.000000084 5 1 0.000001043 0.000000510 0.000000084 6 7 0.000000068 0.000001387 -0.000000062 7 7 0.000000652 0.000001084 0.000000002 8 7 0.000000188 0.000001247 -0.000000016 9 7 0.000000051 0.000000039 -0.000000015 10 7 -0.000000881 -0.000000991 -0.000000002 11 6 0.000000556 0.000001042 0.000000083 12 6 -0.000000120 0.000001436 -0.000000050 13 6 0.000000226 0.000001338 -0.000000023 14 6 0.000000232 0.000000491 -0.000000033 15 6 -0.000000069 0.000000107 0.000000038 16 6 -0.000000059 -0.000000638 -0.000000040 17 6 -0.000000565 -0.000001313 -0.000000044 18 6 -0.000001098 -0.000000762 -0.000000030 19 6 -0.000001363 -0.000000585 -0.000000002 20 6 -0.000001041 0.000000309 -0.000000215 21 6 -0.000000063 0.000000523 -0.000000043 22 6 0.000000354 0.000000065 0.000000032 23 6 0.000001143 -0.000000538 0.000000076 24 6 0.000000439 -0.000000356 0.000000033 25 6 0.000000209 -0.000000477 0.000000021 26 6 0.000000602 -0.000000735 0.000000119 27 6 0.000000363 -0.000000699 0.000000088 28 6 -0.000000378 -0.000000732 0.000000067 29 6 -0.000000833 -0.000000608 0.000000078 30 6 -0.000000481 -0.000000355 0.000000025 31 6 -0.000000481 -0.000001074 -0.000000293 32 1 0.000000905 0.000000843 0.000000040 33 1 -0.000000646 0.000001770 -0.000000079 34 1 0.000000520 -0.000000781 0.000000035 35 1 -0.000001538 -0.000001440 -0.000000037 36 1 -0.000000392 0.000000787 -0.000000007 37 1 0.000001518 -0.000000777 0.000000134 38 1 0.000001173 -0.000000801 0.000000095 39 1 0.000000699 -0.000001040 0.000000033 40 1 -0.000001304 -0.000000487 -0.000000106 41 1 -0.000000804 -0.000000205 -0.000000070 42 1 -0.000000336 0.000001547 -0.000000050 43 1 0.000000590 0.000001700 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001770 RMS 0.000000701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000068 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 26 31 DE= 1.96D-11 DEPred=-1.42D-11 R=-1.38D+00 Trust test=-1.38D+00 RLast= 5.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00174 0.00211 0.00453 0.00893 0.01137 Eigenvalues --- 0.01283 0.01530 0.01655 0.01670 0.01814 Eigenvalues --- 0.01834 0.01880 0.01939 0.02033 0.02095 Eigenvalues --- 0.02119 0.02145 0.02155 0.02171 0.02192 Eigenvalues --- 0.02213 0.02215 0.02226 0.02255 0.02377 Eigenvalues --- 0.02438 0.02516 0.02534 0.02614 0.02738 Eigenvalues --- 0.03225 0.03433 0.04343 0.05138 0.05322 Eigenvalues --- 0.05700 0.05824 0.06353 0.06804 0.07373 Eigenvalues --- 0.08147 0.08287 0.09208 0.10194 0.12261 Eigenvalues --- 0.12971 0.13959 0.15728 0.15866 0.15927 Eigenvalues --- 0.15997 0.16003 0.16009 0.16028 0.16111 Eigenvalues --- 0.16349 0.17389 0.18092 0.20608 0.20725 Eigenvalues --- 0.21977 0.22482 0.22872 0.22946 0.23812 Eigenvalues --- 0.23993 0.24378 0.24508 0.24903 0.25001 Eigenvalues --- 0.25054 0.25664 0.25930 0.26255 0.27494 Eigenvalues --- 0.29385 0.29965 0.30771 0.31125 0.32591 Eigenvalues --- 0.32942 0.33468 0.34357 0.34801 0.34954 Eigenvalues --- 0.35074 0.35164 0.35270 0.35327 0.35402 Eigenvalues --- 0.35422 0.35490 0.35606 0.35818 0.36016 Eigenvalues --- 0.36025 0.36235 0.36663 0.40424 0.42068 Eigenvalues --- 0.42489 0.42598 0.44035 0.45829 0.46479 Eigenvalues --- 0.46603 0.47637 0.48269 0.48814 0.50149 Eigenvalues --- 0.50387 0.51150 0.51361 0.52647 0.53538 Eigenvalues --- 0.53974 0.56663 0.57132 0.58076 0.60742 Eigenvalues --- 0.64468 0.68625 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.04659804D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39091 0.60909 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 -0.00000 0.00000 -0.00000 3.29372 R2 3.24114 -0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 -0.00000 0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 -0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 -0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 0.00000 -0.00000 0.00000 0.00000 2.55891 R8 2.49689 -0.00000 -0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 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D109 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 -0.00000 0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 -0.00000 -0.00000 -0.00000 -0.00000 0.00191 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=-2.005034D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675988 5.266847 7.282246 2 9 0 -1.112117 8.030605 3.892257 3 9 0 3.895914 9.709995 3.958746 4 8 0 3.114761 5.646228 4.846706 5 1 0 3.306545 5.419899 3.914984 6 7 0 5.274094 7.430749 0.934983 7 7 0 4.410488 6.014533 2.459418 8 7 0 4.980439 7.078958 3.073777 9 7 0 2.050526 7.512675 8.466841 10 7 0 -0.484191 9.387395 15.401893 11 6 0 4.610226 6.276194 1.179756 12 6 0 5.484042 7.909619 2.148420 13 6 0 4.949460 7.185152 4.522133 14 6 0 3.544688 6.939806 5.041682 15 6 0 2.434318 8.036704 4.932852 16 6 0 1.071792 7.565195 4.585929 17 6 0 0.122044 8.444051 4.215710 18 6 0 0.362440 9.864342 4.399335 19 6 0 1.650024 10.255198 4.347630 20 6 0 2.671526 9.404769 4.441690 21 6 0 3.085511 7.562555 6.293821 22 6 0 2.306325 6.890287 7.353252 23 6 0 1.026422 5.483202 8.854809 24 6 0 1.324892 6.728189 9.334692 25 6 0 0.937756 7.281966 10.646719 26 6 0 0.400369 6.469932 11.652733 27 6 0 0.030934 7.006659 12.875459 28 6 0 0.201104 8.375259 13.112420 29 6 0 0.743936 9.195427 12.117796 30 6 0 1.108031 8.648373 10.897409 31 6 0 -0.177934 8.935563 14.378839 32 1 0 4.264318 5.609189 0.403772 33 1 0 5.980247 8.834820 2.399895 34 1 0 0.846368 6.508835 4.649431 35 1 0 -0.458758 10.489131 4.744773 36 1 0 3.720718 8.340011 6.705879 37 1 0 0.459410 4.694665 9.327265 38 1 0 0.277541 5.404655 11.490584 39 1 0 -0.383097 6.371229 13.650026 40 1 0 0.876420 10.255198 12.304024 41 1 0 1.529345 9.276656 10.121835 42 1 0 5.323224 8.167806 4.797209 43 1 0 5.598911 6.417475 4.951369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186897 0.000000 3 F 5.976227 5.282532 0.000000 4 O 2.854095 4.945980 4.232360 0.000000 5 H 3.744408 5.132336 4.330611 0.977809 0.000000 6 N 7.610295 7.063214 4.029577 4.811321 4.098192 7 N 5.594300 6.051177 4.021096 2.741113 1.921186 8 N 5.649279 6.220512 2.980222 2.945631 2.502404 9 N 2.566571 5.585461 5.343837 4.209703 5.164949 10 N 9.358096 11.606330 12.257039 11.762686 12.730270 11 C 6.846088 6.571212 4.474820 4.009962 3.148699 12 C 6.916769 6.823849 3.006790 4.244664 3.749793 13 C 4.691880 6.152581 2.793241 2.416558 2.486749 14 C 3.363177 4.919029 2.995006 1.377024 1.906902 15 C 3.710367 3.695953 2.425912 2.486926 2.940154 16 C 3.594104 2.338214 3.601276 2.814989 3.169634 17 C 4.681133 1.341161 3.988827 4.145157 4.401929 18 C 5.583327 2.407081 3.564180 5.056471 5.353076 19 C 5.787597 3.575696 2.343608 4.861803 5.129459 20 C 5.116860 4.062777 1.351119 3.806196 4.069380 21 C 2.869497 4.858668 3.274268 2.401522 3.209157 22 C 1.742964 4.996454 4.690439 2.912735 3.870938 23 C 1.715139 5.974072 7.076101 4.522459 5.441033 24 C 2.543880 6.103720 6.663491 4.951393 5.917077 25 C 3.990660 7.098253 7.705518 6.407429 7.375277 26 C 4.709116 8.059050 9.050650 7.373494 8.331937 27 C 6.084175 9.113339 10.087312 8.707563 9.671481 28 C 6.769670 9.319589 9.961069 9.179272 10.147450 29 C 6.299603 8.512416 8.761840 8.431274 9.386569 30 C 4.982639 7.374473 7.552773 7.046336 8.000673 31 C 8.201105 10.566931 11.214915 10.607692 11.575566 32 H 7.357313 6.851192 5.439685 4.589391 3.644416 33 H 7.422562 7.292155 2.745977 4.936092 4.594111 34 H 3.026965 2.593214 4.474841 2.434875 2.788846 35 H 6.186126 2.682911 4.493113 6.019480 6.368922 36 H 3.735968 5.600758 3.074783 3.328690 4.060503 37 H 2.447357 6.567914 8.110739 5.294504 6.158321 38 H 4.436750 8.158513 9.399849 7.228368 8.158726 39 H 6.782928 9.924669 11.107574 9.500478 10.454163 40 H 7.123287 8.925297 8.891471 9.047894 9.983066 41 H 4.915622 6.880232 6.616048 6.597010 7.520506 42 H 5.281411 6.500105 2.262428 3.352329 3.520839 43 H 4.705982 6.982965 3.837472 2.603224 2.706325 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193107 6.625933 6.152856 0.000000 10 N 15.693241 14.242252 13.681137 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821929 15.424067 12 C 1.321297 2.200134 1.341604 7.202017 14.610208 13 C 3.610174 2.432208 1.452575 4.906303 12.358949 14 C 4.482951 2.876426 2.439957 3.780532 11.382291 15 C 4.941100 3.756635 3.294870 3.593186 10.951844 16 C 5.568377 4.251293 4.219069 4.002769 11.078203 17 C 6.191411 5.232387 5.174117 4.760107 11.242247 18 C 6.484478 5.913629 5.553502 4.992453 11.045386 19 C 5.723422 5.400810 4.775234 4.964850 11.291797 20 C 4.792402 4.295008 3.551290 4.490825 11.405477 21 C 5.790027 4.342186 3.767400 2.407426 9.951371 22 C 7.091821 5.398524 5.049790 1.301108 8.877114 23 C 9.195614 7.255016 7.183385 2.306094 7.771035 24 C 9.308324 7.569650 7.258451 1.376635 6.866956 25 C 10.636907 8.983215 8.586847 2.458322 5.391331 26 C 11.812981 10.040193 9.744046 3.736339 4.832209 27 C 13.047818 11.342783 10.980701 4.875522 3.509434 28 C 13.225631 11.695230 11.193605 5.074033 2.595330 29 C 12.193921 10.809530 10.208901 4.227091 3.511473 30 C 10.866859 9.436262 8.869488 2.843548 4.834429 31 C 14.585141 13.101856 12.564243 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575384 16.179209 33 H 2.148496 3.228266 2.129973 7.348375 14.530872 34 H 5.852504 4.212297 4.460747 4.126779 11.210350 35 H 7.532184 6.996745 6.633730 5.386056 10.713948 36 H 6.045079 4.890405 4.045901 2.564179 9.715911 37 H 10.054737 8.032459 8.076550 3.348605 7.733900 38 H 11.852903 9.950636 9.785866 4.090262 5.633897 39 H 13.957031 12.179302 11.879622 5.838734 3.489487 40 H 12.512880 11.286681 10.589095 4.860446 3.493012 41 H 10.091024 8.812211 8.149542 2.474321 5.652045 42 H 3.932233 3.306802 2.067198 4.960439 12.152070 43 H 4.154947 2.790077 2.084567 5.113614 12.451427 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615604 1.517732 0.000000 15 C 4.681849 4.131589 2.686964 1.564593 0.000000 16 C 5.077800 5.052526 3.896769 2.591145 1.482954 17 C 5.836129 5.771510 4.998267 3.828769 2.454961 18 C 6.425277 5.926075 5.313558 4.369465 2.813819 19 C 5.884785 5.003794 4.510200 3.881144 2.424730 20 C 4.918003 3.924896 3.181533 2.682992 1.472790 21 C 5.489366 4.801849 2.599157 1.471908 1.581489 22 C 6.617940 6.182814 3.884371 2.622852 2.681229 23 C 8.507581 8.410323 6.087606 4.796176 4.887156 24 C 8.803448 8.386704 6.042105 4.837583 4.724323 25 C 10.204019 9.658351 7.322137 6.191091 5.954628 26 C 11.289096 10.874207 8.488299 7.335770 7.193644 27 C 12.581454 12.067356 9.695453 8.585977 8.361953 28 C 12.893212 12.179308 9.887177 8.853073 8.485705 29 C 11.962894 11.113521 8.911886 7.937470 7.471508 30 C 10.598368 9.810201 7.585627 6.568565 6.140775 31 C 14.290364 13.516422 11.247611 10.248096 9.841670 32 H 1.080138 3.134247 4.462508 4.878382 5.454750 33 H 3.148375 1.079562 2.878857 4.062273 4.430178 34 H 5.124392 5.452088 4.160405 2.760529 2.221777 35 H 7.493516 6.979384 6.341504 5.358493 3.797322 36 H 5.965618 4.905607 2.759031 2.181998 2.211435 37 H 9.279678 9.333738 7.032238 5.738103 5.863476 38 H 11.218062 10.984467 8.576497 7.390486 7.388046 39 H 13.433166 13.002957 10.602691 9.479154 9.311324 40 H 12.390445 11.395974 9.304444 8.417429 7.853849 41 H 9.922468 9.004652 6.886816 5.943941 5.411284 42 H 4.143975 2.666196 1.086727 2.175073 2.895059 43 H 3.901605 3.177453 1.093324 2.121514 3.554842 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761748 2.373263 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332495 0.000000 21 C 2.640447 3.725280 4.037625 3.619200 2.644906 22 C 3.104456 4.126673 4.620532 4.559289 3.864348 23 C 4.749747 5.577254 6.283830 6.593595 6.128677 24 C 4.828601 5.531275 5.926173 6.116885 5.737505 25 C 6.068884 6.585871 6.784502 7.001853 6.783409 26 C 7.182627 7.699605 8.008448 8.321923 8.109905 27 C 8.373271 8.778704 8.951030 9.268135 9.157080 28 C 8.609027 8.897327 8.840885 9.080478 9.074383 29 C 7.713245 7.962052 7.756779 7.894275 7.917198 30 C 6.403856 6.757146 6.652778 6.765741 6.685279 31 C 9.966986 10.179428 10.037188 10.281440 10.348261 32 H 5.613254 6.302837 7.021076 6.631286 5.766125 33 H 5.521197 6.145602 6.051234 4.956003 3.929555 34 H 1.082010 2.111355 3.399436 3.843459 3.429401 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480134 4.377467 4.349915 3.676554 2.713128 37 H 5.576309 6.348205 7.142791 7.558694 7.137744 38 H 7.278257 7.885803 8.377460 8.742612 8.450975 39 H 9.257435 9.672542 9.916297 10.283645 10.164966 40 H 8.175774 8.322870 7.931019 7.993915 8.109373 41 H 5.812461 6.128298 5.869757 5.857776 5.795259 42 H 4.299122 5.240870 5.257938 4.248731 2.947536 43 H 4.684615 5.885939 6.293351 5.539524 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092762 4.721748 3.032153 2.508935 1.400089 27 C 7.277185 5.973753 4.413337 3.780067 2.421860 28 C 7.448059 6.309129 5.212714 4.271647 2.796002 29 C 6.485979 5.518660 4.950504 3.764364 2.421356 30 C 5.126641 4.133743 3.767915 2.485200 1.399609 31 C 8.826253 7.727455 6.624513 5.707399 4.231768 32 H 6.316478 7.332818 9.050960 9.468564 10.898723 33 H 5.016056 6.466425 8.799980 8.614036 9.790208 34 H 2.971212 3.096389 4.332384 4.714740 6.047607 35 H 4.850386 5.234647 6.645110 6.196245 6.860694 36 H 1.085227 2.126334 4.476437 3.904946 4.939084 37 H 4.931833 3.482611 1.080050 2.210054 2.943451 38 H 6.288686 4.841548 2.741222 2.737984 2.161548 39 H 8.219747 6.866715 5.076360 4.654756 3.404989 40 H 6.946435 6.154462 5.889952 4.632262 3.404487 41 H 4.473643 3.736778 4.030953 2.675085 2.145756 42 H 2.759264 4.155369 6.491050 6.216744 7.364361 43 H 3.070923 4.102892 6.084191 6.130033 7.410178 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925187 13.244525 13.626099 12.746471 11.371684 33 H 11.060865 12.184988 12.180635 11.044753 9.796989 34 H 7.017596 8.281322 8.690344 7.937552 6.609336 35 H 8.038157 8.858638 8.655715 7.581663 6.610458 36 H 6.244459 7.311365 7.309767 6.235528 4.948752 37 H 2.926236 4.256594 5.285914 5.303289 4.303239 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609035 9.727010 9.768413 8.695796 7.430427 43 H 8.481502 9.702614 9.978577 9.090956 7.778195 31 32 33 34 35 31 C 0.000000 32 H 15.036650 0.000000 33 H 13.469537 4.163366 0.000000 34 H 10.079661 5.524252 6.068552 0.000000 35 H 9.762564 8.060122 7.049538 4.189893 0.000000 36 H 8.627194 6.889807 4.887924 3.980460 5.092413 37 H 6.626448 9.743839 9.777984 5.032204 7.444334 38 H 4.584407 11.783616 11.266211 6.952996 8.479387 39 H 2.673774 14.058535 13.157768 9.085220 9.811543 40 H 2.675435 13.216628 11.232021 8.522261 7.679825 41 H 4.599264 10.741096 8.923794 6.170453 5.859645 42 H 11.075189 5.193273 2.573655 4.776636 6.230779 43 H 11.339749 4.807816 3.535391 4.763001 7.301810 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585225 2.284099 0.000000 39 H 8.302925 4.712425 2.456399 0.000000 40 H 6.564846 6.320959 4.954605 4.299223 0.000000 41 H 4.165114 4.771870 4.293353 4.954500 2.479074 42 H 2.498140 7.499387 8.825825 10.684669 8.971263 43 H 3.209683 6.966421 8.491415 10.557140 9.544192 41 42 43 41 H 0.000000 42 H 6.631343 0.000000 43 H 7.174260 1.778603 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): 0.3240886 0.0641935 0.0618321 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 2862.2141744725 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 = 2862.1800822344 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000006 -0.000011 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3247 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3247 242. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001207 -0.000000234 0.000000074 2 9 -0.000000286 -0.000001809 -0.000000020 3 9 -0.000001121 0.000000851 0.000000033 4 8 0.000000987 0.000000493 0.000000123 5 1 0.000001106 0.000000450 0.000000029 6 7 -0.000000199 0.000001504 -0.000000047 7 7 0.000000995 0.000000895 -0.000000001 8 7 0.000000210 0.000001319 0.000000049 9 7 0.000000054 -0.000000036 -0.000000007 10 7 -0.000000804 -0.000001061 -0.000000091 11 6 0.000000616 0.000000981 0.000000074 12 6 -0.000000246 0.000001478 -0.000000022 13 6 0.000000206 0.000001336 -0.000000064 14 6 0.000000354 0.000000461 0.000000006 15 6 -0.000000352 0.000000336 -0.000000052 16 6 0.000000070 -0.000000681 0.000000143 17 6 -0.000000476 -0.000001043 0.000000014 18 6 -0.000001258 -0.000001262 -0.000000126 19 6 -0.000001146 -0.000000196 -0.000000148 20 6 -0.000001085 -0.000000005 -0.000000090 21 6 -0.000000020 0.000000406 -0.000000097 22 6 0.000000375 0.000000070 0.000000069 23 6 0.000001127 -0.000000476 0.000000059 24 6 0.000000459 -0.000000309 0.000000064 25 6 0.000000198 -0.000000477 0.000000040 26 6 0.000000711 -0.000000702 0.000000006 27 6 0.000000410 -0.000000951 0.000000045 28 6 -0.000000307 -0.000000818 -0.000000092 29 6 -0.000000772 -0.000000481 -0.000000156 30 6 -0.000000551 -0.000000458 -0.000000079 31 6 -0.000000693 -0.000000810 0.000000247 32 1 0.000000935 0.000000825 0.000000021 33 1 -0.000000725 0.000001836 -0.000000091 34 1 0.000000497 -0.000000750 0.000000107 35 1 -0.000001557 -0.000001364 -0.000000166 36 1 -0.000000396 0.000000785 -0.000000047 37 1 0.000001492 -0.000000787 0.000000136 38 1 0.000001222 -0.000000814 0.000000123 39 1 0.000000731 -0.000001065 0.000000135 40 1 -0.000001358 -0.000000413 -0.000000078 41 1 -0.000000869 -0.000000190 -0.000000083 42 1 -0.000000334 0.000001515 -0.000000056 43 1 0.000000592 0.000001653 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001836 RMS 0.000000710 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 0.000000100 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 22 26 32 DE= 5.91D-12 DEPred=-2.01D-11 R=-2.95D-01 Trust test=-2.95D-01 RLast= 9.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00233 0.00289 0.00470 0.00868 0.01208 Eigenvalues --- 0.01236 0.01515 0.01558 0.01694 0.01809 Eigenvalues --- 0.01850 0.01878 0.01941 0.02022 0.02095 Eigenvalues --- 0.02114 0.02151 0.02154 0.02168 0.02197 Eigenvalues --- 0.02213 0.02219 0.02228 0.02251 0.02388 Eigenvalues --- 0.02426 0.02511 0.02530 0.02599 0.02788 Eigenvalues --- 0.02986 0.03331 0.04451 0.05041 0.05321 Eigenvalues --- 0.05769 0.06127 0.06411 0.06823 0.07330 Eigenvalues --- 0.07914 0.08157 0.09225 0.10182 0.12333 Eigenvalues --- 0.12974 0.14395 0.15604 0.15860 0.15929 Eigenvalues --- 0.15995 0.16003 0.16009 0.16032 0.16064 Eigenvalues --- 0.16294 0.17398 0.18112 0.20630 0.20881 Eigenvalues --- 0.21984 0.22517 0.22895 0.22979 0.23804 Eigenvalues --- 0.24022 0.24372 0.24447 0.24916 0.24998 Eigenvalues --- 0.25134 0.25893 0.26051 0.26640 0.27182 Eigenvalues --- 0.28397 0.30033 0.30351 0.31208 0.32611 Eigenvalues --- 0.32777 0.33330 0.34331 0.34792 0.34934 Eigenvalues --- 0.35104 0.35138 0.35282 0.35323 0.35403 Eigenvalues --- 0.35424 0.35488 0.35598 0.35787 0.35904 Eigenvalues --- 0.36025 0.36283 0.36689 0.40591 0.42276 Eigenvalues --- 0.42575 0.42767 0.43432 0.45836 0.46215 Eigenvalues --- 0.46660 0.47722 0.48009 0.48583 0.50094 Eigenvalues --- 0.50176 0.51224 0.51660 0.52593 0.53472 Eigenvalues --- 0.53958 0.56649 0.56803 0.57981 0.60717 Eigenvalues --- 0.64473 0.68680 1.28447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.72282599D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51036 0.48964 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 -0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 -0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 0.00000 0.00000 2.49694 R11 2.53526 -0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 0.00000 -0.00000 2.74497 R13 2.45874 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0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 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 0.000025 0.000004 NO Predicted change in Energy=-3.003848D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.676020 5.266832 7.282261 2 9 0 -1.112101 8.030618 3.892265 3 9 0 3.895942 9.709993 3.958783 4 8 0 3.114759 5.646225 4.846704 5 1 0 3.306536 5.419900 3.914980 6 7 0 5.274053 7.430765 0.934972 7 7 0 4.410466 6.014537 2.459406 8 7 0 4.980428 7.078954 3.073767 9 7 0 2.050538 7.512668 8.466846 10 7 0 -0.484238 9.387409 15.401871 11 6 0 4.610185 6.276210 1.179744 12 6 0 5.484019 7.909624 2.148411 13 6 0 4.949466 7.185137 4.522125 14 6 0 3.544696 6.939798 5.041684 15 6 0 2.434330 8.036706 4.932868 16 6 0 1.071803 7.565203 4.585947 17 6 0 0.122060 8.444061 4.215718 18 6 0 0.362462 9.864351 4.399334 19 6 0 1.650049 10.255204 4.347635 20 6 0 2.671546 9.404770 4.441708 21 6 0 3.085530 7.562544 6.293828 22 6 0 2.306345 6.890277 7.353261 23 6 0 1.026448 5.483189 8.854821 24 6 0 1.324907 6.728182 9.334698 25 6 0 0.937760 7.281963 10.646720 26 6 0 0.400386 6.469928 11.652740 27 6 0 0.030938 7.006659 12.875461 28 6 0 0.201083 8.375264 13.112409 29 6 0 0.743902 9.195433 12.117779 30 6 0 1.108010 8.648375 10.897399 31 6 0 -0.177970 8.935573 14.378822 32 1 0 4.264265 5.609212 0.403759 33 1 0 5.980229 8.834821 2.399887 34 1 0 0.846372 6.508844 4.649459 35 1 0 -0.458736 10.489146 4.744761 36 1 0 3.720744 8.339995 6.705885 37 1 0 0.459439 4.694651 9.327279 38 1 0 0.277578 5.404647 11.490600 39 1 0 -0.383082 6.371229 13.650032 40 1 0 0.876366 10.255209 12.303999 41 1 0 1.529314 9.276659 10.121819 42 1 0 5.323242 8.167784 4.797205 43 1 0 5.598913 6.417449 4.951347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186926 0.000000 3 F 5.976223 5.282539 0.000000 4 O 2.854093 4.945972 4.232359 0.000000 5 H 3.744408 5.132321 4.330614 0.977809 0.000000 6 N 7.610290 7.063170 4.029578 4.811317 4.098188 7 N 5.594299 6.051150 4.021102 2.741112 1.921184 8 N 5.649276 6.220491 2.980223 2.945630 2.502402 9 N 2.566571 5.585459 5.343818 4.209704 5.164949 10 N 9.358095 11.606297 12.257011 11.762687 12.730270 11 C 6.846085 6.571171 4.474827 4.009960 3.148696 12 C 6.916764 6.823817 3.006787 4.244661 3.749790 13 C 4.691875 6.152573 2.793236 2.416557 2.486746 14 C 3.363175 4.919026 2.995001 1.377024 1.906901 15 C 3.710375 3.695952 2.425911 2.486928 2.940155 16 C 3.594119 2.338214 3.601281 2.814985 3.169630 17 C 4.681160 1.341161 3.988832 4.145151 4.401918 18 C 5.583357 2.407080 3.564181 5.056468 5.353066 19 C 5.787621 3.575698 2.343607 4.861803 5.129454 20 C 5.116868 4.062778 1.351120 3.806195 4.069379 21 C 2.869497 4.858673 3.274255 2.401521 3.209157 22 C 1.742964 4.996463 4.690427 2.912735 3.870938 23 C 1.715139 5.974090 7.076091 4.522459 5.441033 24 C 2.543880 6.103723 6.663474 4.951393 5.917077 25 C 3.990660 7.098245 7.705497 6.407430 7.375276 26 C 4.709116 8.059053 9.050631 7.373496 8.331938 27 C 6.084175 9.113333 10.087290 8.707564 9.671482 28 C 6.769670 9.319565 9.961043 9.179273 10.147449 29 C 6.299602 8.512381 8.761812 8.431274 9.386568 30 C 4.982639 7.374443 7.552747 7.046336 8.000671 31 C 8.201105 10.566902 11.214887 10.607693 11.575566 32 H 7.357311 6.851146 5.439693 4.589389 3.644414 33 H 7.422556 7.292125 2.745967 4.936089 4.594108 34 H 3.026972 2.593213 4.474848 2.434872 2.788847 35 H 6.186165 2.682908 4.493112 6.019480 6.368914 36 H 3.735965 5.600765 3.074762 3.328689 4.060502 37 H 2.447357 6.567937 8.110731 5.294504 6.158321 38 H 4.436751 8.158531 9.399832 7.228369 8.158728 39 H 6.782928 9.924669 11.107552 9.500480 10.454164 40 H 7.123286 8.925249 8.891441 9.047894 9.983064 41 H 4.915621 6.880192 6.616020 6.597009 7.520503 42 H 5.281406 6.500105 2.262421 3.352328 3.520837 43 H 4.705972 6.982957 3.837466 2.603220 2.706317 6 7 8 9 10 6 N 0.000000 7 N 2.252861 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193100 6.625933 6.152858 0.000000 10 N 15.693232 14.242254 13.681143 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821924 15.424060 12 C 1.321297 2.200134 1.341604 7.202013 14.610207 13 C 3.610174 2.432207 1.452574 4.906311 12.358965 14 C 4.482946 2.876426 2.439956 3.780532 11.382292 15 C 4.941089 3.756633 3.294868 3.593176 10.951825 16 C 5.568356 4.251283 4.219060 4.002756 11.078173 17 C 6.191372 5.232365 5.174099 4.760106 11.242220 18 C 6.484433 5.913605 5.553482 4.992461 11.045370 19 C 5.723384 5.400793 4.775220 4.964856 11.291784 20 C 4.792383 4.295002 3.551284 4.490817 11.405457 21 C 5.790021 4.342185 3.767398 2.407426 9.951373 22 C 7.091815 5.398523 5.049790 1.301108 8.877114 23 C 9.195608 7.255015 7.183384 2.306094 7.771034 24 C 9.308317 7.569650 7.258452 1.376636 6.866956 25 C 10.636899 8.983215 8.586850 2.458322 5.391330 26 C 11.812975 10.040194 9.744048 3.736339 4.832209 27 C 13.047811 11.342784 10.980704 4.875522 3.509434 28 C 13.225622 11.695230 11.193609 5.074033 2.595330 29 C 12.193912 10.809531 10.208907 4.227092 3.511473 30 C 10.866850 9.436261 8.869493 2.843550 4.834428 31 C 14.585132 13.101857 12.564249 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575378 16.179197 33 H 2.148496 3.228267 2.129973 7.348371 14.530874 34 H 5.852495 4.212295 4.460745 4.126757 11.210309 35 H 7.532135 6.996721 6.633711 5.386074 10.713938 36 H 6.045073 4.890404 4.045900 2.564185 9.715921 37 H 10.054732 8.032458 8.076549 3.348605 7.733898 38 H 11.852898 9.950638 9.785866 4.090260 5.633898 39 H 13.957025 12.179304 11.879625 5.838734 3.489487 40 H 12.512869 11.286681 10.589102 4.860447 3.493012 41 H 10.091013 8.812210 8.149548 2.474323 5.652044 42 H 3.932233 3.306802 2.067198 4.960447 12.152088 43 H 4.154950 2.790074 2.084567 5.113630 12.451460 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060813 3.615601 1.517732 0.000000 15 C 4.681841 4.131580 2.686967 1.564596 0.000000 16 C 5.077782 5.052510 3.896767 2.591144 1.482952 17 C 5.836093 5.771480 4.998261 3.828768 2.454960 18 C 6.425237 5.926041 5.313555 4.369466 2.813819 19 C 5.884755 5.003765 4.510201 3.881148 2.424732 20 C 4.917990 3.924880 3.181534 2.682993 1.472789 21 C 5.489362 4.801844 2.599159 1.471907 1.581488 22 C 6.617935 6.182810 3.884373 2.622851 2.681228 23 C 8.507577 8.410319 6.087606 4.796175 4.887157 24 C 8.803443 8.386700 6.042110 4.837583 4.724316 25 C 10.204014 9.658348 7.322146 6.191092 5.954617 26 C 11.289092 10.874204 8.488305 7.335770 7.193636 27 C 12.581449 12.067354 9.695462 8.585978 8.361942 28 C 12.893205 12.179306 9.887190 8.853074 8.485689 29 C 11.962886 11.113519 8.911903 7.937471 7.471489 30 C 10.598359 9.810198 7.585642 6.568566 6.140756 31 C 14.290357 13.516421 11.247626 10.248097 9.841652 32 H 1.080138 3.134247 4.462508 4.878380 5.454743 33 H 3.148375 1.079562 2.878859 4.062269 4.430168 34 H 5.124386 5.452081 4.160404 2.760528 2.221777 35 H 7.493473 6.979349 6.341505 5.358498 3.797324 36 H 5.965615 4.905602 2.759033 2.181997 2.211433 37 H 9.279674 9.333734 7.032237 5.738102 5.863478 38 H 11.218060 10.984464 8.576499 7.390485 7.388042 39 H 13.433162 13.002955 10.602698 9.479154 9.311315 40 H 12.390436 11.395973 9.304464 8.417431 7.853825 41 H 9.922458 9.004650 6.886834 5.943943 5.411262 42 H 4.143975 2.666197 1.086726 2.175074 2.895065 43 H 3.901605 3.177457 1.093324 2.121513 3.554845 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413311 1.452147 0.000000 19 C 2.761750 2.373265 1.346595 0.000000 20 C 2.442128 2.733845 2.354756 1.332495 0.000000 21 C 2.640447 3.725287 4.037638 3.619211 2.644906 22 C 3.104455 4.126684 4.620550 4.559303 3.864348 23 C 4.749750 5.577271 6.283854 6.593613 6.128680 24 C 4.828592 5.531278 5.926186 6.116895 5.737501 25 C 6.068868 6.585865 6.784506 7.001856 6.783399 26 C 7.182617 7.699608 8.008461 8.321931 8.109898 27 C 8.373256 8.778700 8.951035 9.268138 9.157070 28 C 8.609002 8.897308 8.840877 9.080471 9.074367 29 C 7.713213 7.962023 7.756761 7.894261 7.917178 30 C 6.403826 6.757122 6.652765 6.765730 6.685262 31 C 9.966957 10.179404 10.037174 10.281429 10.348242 32 H 5.613235 6.302798 7.021032 6.631253 5.766112 33 H 5.521181 6.145574 6.051200 4.955974 3.929537 34 H 1.082010 2.111355 3.399435 3.843462 3.429403 35 H 3.304121 2.190795 1.088143 2.158567 3.326616 36 H 3.480133 4.377475 4.349930 3.676567 2.713128 37 H 5.576314 6.348224 7.142817 7.558713 7.137747 38 H 7.278257 7.885818 8.377483 8.742627 8.450974 39 H 9.257424 9.672543 9.916308 10.283651 10.164958 40 H 8.175735 8.322831 7.930989 7.993892 8.109349 41 H 5.812425 6.128263 5.869733 5.857758 5.795237 42 H 4.299124 5.240872 5.257944 4.248739 2.947542 43 H 4.684611 5.885934 6.293351 5.539527 4.213467 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862027 3.587941 2.540542 1.475791 0.000000 26 C 6.092761 4.721747 3.032154 2.508935 1.400089 27 C 7.277185 5.973752 4.413337 3.780067 2.421860 28 C 7.448060 6.309130 5.212714 4.271647 2.796002 29 C 6.485981 5.518660 4.950503 3.764364 2.421356 30 C 5.126643 4.133743 3.767914 2.485200 1.399609 31 C 8.826254 7.727455 6.624512 5.707398 4.231768 32 H 6.316474 7.332813 9.050955 9.468558 10.898715 33 H 5.016050 6.466420 8.799975 8.614033 9.790205 34 H 2.971206 3.096378 4.332375 4.714719 6.047579 35 H 4.850405 5.234673 6.645146 6.196269 6.860710 36 H 1.085227 2.126335 4.476438 3.904950 4.939090 37 H 4.931834 3.482611 1.080050 2.210054 2.943450 38 H 6.288684 4.841547 2.741223 2.737984 2.161548 39 H 8.219747 6.866714 5.076361 4.654756 3.404988 40 H 6.946437 6.154463 5.889951 4.632262 3.404487 41 H 4.473646 3.736779 4.030952 2.675085 2.145756 42 H 2.759267 4.155371 6.491051 6.216750 7.364371 43 H 3.070928 4.102896 6.084192 6.130045 7.410196 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925182 13.244518 13.626089 12.746458 11.371672 33 H 11.060862 12.184986 12.180635 11.044754 9.796989 34 H 7.017576 8.281296 8.690308 7.937510 6.609297 35 H 8.038182 8.858655 8.655714 7.581650 6.610452 36 H 6.244462 7.311369 7.309775 6.235540 4.948764 37 H 2.926237 4.256594 5.285913 5.303287 4.303237 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609041 9.727019 9.768428 8.695816 7.430445 43 H 8.481516 9.702634 9.978605 9.090989 7.778225 31 32 33 34 35 31 C 0.000000 32 H 15.036639 0.000000 33 H 13.469538 4.163366 0.000000 34 H 10.079623 5.524246 6.068544 0.000000 35 H 9.762558 8.060074 7.049504 4.189891 0.000000 36 H 8.627203 6.889803 4.887919 3.980454 5.092436 37 H 6.626447 9.743835 9.777980 5.032198 7.444372 38 H 4.584407 11.783614 11.266206 6.952985 8.479424 39 H 2.673774 14.058530 13.157766 9.085198 9.811565 40 H 2.675435 13.216612 11.232024 8.522214 7.679797 41 H 4.599264 10.741081 8.923794 6.170408 5.859626 42 H 11.075207 5.193274 2.573656 4.776638 6.230789 43 H 11.339780 4.807815 3.535398 4.762997 7.301815 36 37 38 39 40 36 H 0.000000 37 H 5.549446 0.000000 38 H 6.585223 2.284103 0.000000 39 H 8.302928 4.712425 2.456400 0.000000 40 H 6.564861 6.320956 4.954605 4.299223 0.000000 41 H 4.165130 4.771868 4.293353 4.954500 2.479074 42 H 2.498142 7.499386 8.825825 10.684676 8.971287 43 H 3.209690 6.966420 8.491420 10.557156 9.544231 41 42 43 41 H 0.000000 42 H 6.631365 0.000000 43 H 7.174295 1.778603 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): 0.3240897 0.0641936 0.0618322 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 2862.2148963179 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 = 2862.1808040621 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000014 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1219 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1889 67. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001126 -0.000000319 0.000000035 2 9 -0.000000262 -0.000001777 0.000000016 3 9 -0.000001116 0.000000822 -0.000000187 4 8 0.000001058 0.000000364 -0.000000013 5 1 0.000001008 0.000000445 0.000000157 6 7 0.000000021 0.000001493 -0.000000164 7 7 0.000000765 0.000000981 -0.000000032 8 7 0.000000182 0.000001393 0.000000076 9 7 0.000000084 0.000000016 0.000000105 10 7 -0.000000788 -0.000001040 -0.000000014 11 6 0.000000650 0.000000966 0.000000141 12 6 -0.000000213 0.000001357 -0.000000085 13 6 0.000000141 0.000001357 0.000000019 14 6 0.000000121 0.000000697 0.000000002 15 6 0.000000008 -0.000000099 -0.000000124 16 6 -0.000000238 -0.000000536 0.000000007 17 6 -0.000000379 -0.000001367 0.000000037 18 6 -0.000001142 -0.000000771 -0.000000126 19 6 -0.000001564 -0.000000356 -0.000000054 20 6 -0.000000927 0.000000131 0.000000072 21 6 0.000000058 0.000000466 0.000000012 22 6 0.000000318 0.000000093 0.000000038 23 6 0.000001107 -0.000000446 -0.000000026 24 6 0.000000525 -0.000000293 0.000000058 25 6 0.000000170 -0.000000456 0.000000017 26 6 0.000000680 -0.000000733 -0.000000025 27 6 0.000000339 -0.000000819 0.000000117 28 6 -0.000000311 -0.000000826 -0.000000055 29 6 -0.000000749 -0.000000473 -0.000000028 30 6 -0.000000534 -0.000000488 -0.000000080 31 6 -0.000000659 -0.000000897 0.000000053 32 1 0.000000965 0.000000826 0.000000046 33 1 -0.000000703 0.000001785 -0.000000052 34 1 0.000000554 -0.000000753 0.000000011 35 1 -0.000001481 -0.000001464 -0.000000068 36 1 -0.000000393 0.000000800 -0.000000010 37 1 0.000001509 -0.000000774 0.000000131 38 1 0.000001177 -0.000000795 0.000000101 39 1 0.000000702 -0.000001051 0.000000086 40 1 -0.000001286 -0.000000467 -0.000000071 41 1 -0.000000810 -0.000000207 -0.000000072 42 1 -0.000000351 0.000001544 -0.000000033 43 1 0.000000636 0.000001671 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001785 RMS 0.000000702 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 0.000000055 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 22 26 33 DE= -1.14D-11 DEPred=-3.00D-11 R= 3.78D-01 Trust test= 3.78D-01 RLast= 9.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00190 0.00230 0.00411 0.00935 0.01151 Eigenvalues --- 0.01232 0.01520 0.01596 0.01677 0.01806 Eigenvalues --- 0.01844 0.01862 0.01927 0.02046 0.02095 Eigenvalues --- 0.02112 0.02151 0.02154 0.02172 0.02193 Eigenvalues --- 0.02213 0.02217 0.02239 0.02243 0.02375 Eigenvalues --- 0.02431 0.02518 0.02538 0.02569 0.02748 Eigenvalues --- 0.02960 0.03372 0.04257 0.05137 0.05279 Eigenvalues --- 0.05696 0.05871 0.06411 0.06845 0.07287 Eigenvalues --- 0.07791 0.08281 0.09229 0.10387 0.12142 Eigenvalues --- 0.13039 0.14200 0.15744 0.15866 0.15888 Eigenvalues --- 0.15995 0.16004 0.16009 0.16031 0.16086 Eigenvalues --- 0.16346 0.17440 0.18276 0.20207 0.20764 Eigenvalues --- 0.21973 0.22425 0.22788 0.22943 0.23813 Eigenvalues --- 0.23994 0.24386 0.24513 0.24906 0.24991 Eigenvalues --- 0.25154 0.25665 0.25924 0.26377 0.27566 Eigenvalues --- 0.29201 0.30046 0.30649 0.31402 0.32675 Eigenvalues --- 0.32852 0.33365 0.34321 0.34792 0.34915 Eigenvalues --- 0.35090 0.35142 0.35300 0.35344 0.35401 Eigenvalues --- 0.35425 0.35490 0.35609 0.35770 0.35967 Eigenvalues --- 0.36030 0.36259 0.36528 0.40628 0.42226 Eigenvalues --- 0.42573 0.42706 0.43769 0.45822 0.46093 Eigenvalues --- 0.46670 0.47673 0.48079 0.48834 0.49912 Eigenvalues --- 0.50412 0.51250 0.51633 0.52685 0.53623 Eigenvalues --- 0.54039 0.56664 0.57134 0.58047 0.60792 Eigenvalues --- 0.64459 0.68514 1.28435 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-4.95684193D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77402 0.22598 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 -0.00000 -0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 -0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 -0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 -0.00000 -0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 0.00000 0.00000 -0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 0.00000 0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 0.00000 0.00000 2.53526 R12 2.74497 -0.00000 0.00000 0.00000 0.00000 2.74497 R13 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-0.00000 -0.00000 -0.00186 D109 0.00100 -0.00000 -0.00000 0.00000 0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 -0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.499843D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675952 5.266861 7.282237 2 9 0 -1.112101 8.030605 3.892191 3 9 0 3.895932 9.710001 3.958779 4 8 0 3.114754 5.646232 4.846711 5 1 0 3.306545 5.419900 3.914992 6 7 0 5.274084 7.430749 0.934993 7 7 0 4.410504 6.014520 2.459431 8 7 0 4.980441 7.078954 3.073789 9 7 0 2.050517 7.512678 8.466845 10 7 0 -0.484155 9.387376 15.401919 11 6 0 4.610234 6.276185 1.179768 12 6 0 5.484028 7.909623 2.148430 13 6 0 4.949459 7.185150 4.522145 14 6 0 3.544683 6.939808 5.041688 15 6 0 2.434314 8.036710 4.932849 16 6 0 1.071794 7.565200 4.585908 17 6 0 0.122053 8.444054 4.215664 18 6 0 0.362446 9.864345 4.399283 19 6 0 1.650031 10.255202 4.347603 20 6 0 2.671531 9.404774 4.441690 21 6 0 3.085497 7.562560 6.293822 22 6 0 2.306307 6.890294 7.353251 23 6 0 1.026392 5.483214 8.854803 24 6 0 1.324879 6.728195 9.334693 25 6 0 0.937753 7.281967 10.646725 26 6 0 0.400391 6.469925 11.652746 27 6 0 0.030966 7.006647 12.875478 28 6 0 0.201121 8.375250 13.112435 29 6 0 0.743928 9.195425 12.117804 30 6 0 1.108014 8.648376 10.897413 31 6 0 -0.177907 8.935549 14.378859 32 1 0 4.264334 5.609174 0.403786 33 1 0 5.980220 8.834831 2.399903 34 1 0 0.846368 6.508841 4.649414 35 1 0 -0.458760 10.489136 4.744700 36 1 0 3.720702 8.340016 6.705882 37 1 0 0.459373 4.694681 9.327256 38 1 0 0.277578 5.404646 11.490599 39 1 0 -0.383044 6.371211 13.650050 40 1 0 0.876400 10.255198 12.304031 41 1 0 1.529309 9.276665 10.121832 42 1 0 5.323226 8.167802 4.797221 43 1 0 5.598905 6.417469 4.951383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186900 0.000000 3 F 5.976218 5.282537 0.000000 4 O 2.854095 4.945973 4.232361 0.000000 5 H 3.744408 5.132323 4.330620 0.977809 0.000000 6 N 7.610287 7.063158 4.029587 4.811314 4.098185 7 N 5.594303 6.051162 4.021120 2.741115 1.921186 8 N 5.649280 6.220490 2.980231 2.945630 2.502401 9 N 2.566571 5.585505 5.343823 4.209702 5.164948 10 N 9.358095 11.606420 12.257027 11.762683 12.730269 11 C 6.846084 6.571175 4.474843 4.009959 3.148695 12 C 6.916763 6.823801 3.006788 4.244658 3.749787 13 C 4.691885 6.152572 2.793238 2.416558 2.486746 14 C 3.363178 4.919026 2.995002 1.377024 1.906902 15 C 3.710363 3.695953 2.425911 2.486926 2.940155 16 C 3.594101 2.338214 3.601279 2.814985 3.169630 17 C 4.681135 1.341161 3.988831 4.145152 4.401920 18 C 5.583331 2.407080 3.564182 5.056468 5.353070 19 C 5.787598 3.575697 2.343608 4.861803 5.129458 20 C 5.116855 4.062778 1.351119 3.806196 4.069383 21 C 2.869497 4.858676 3.274254 2.401520 3.209157 22 C 1.742964 4.996474 4.690426 2.912734 3.870937 23 C 1.715139 5.974101 7.076090 4.522459 5.441033 24 C 2.543879 6.103767 6.663478 4.951391 5.917076 25 C 3.990660 7.098316 7.705504 6.407427 7.375276 26 C 4.709115 8.059129 9.050637 7.373489 8.331933 27 C 6.084174 9.113426 10.087299 8.707558 9.671478 28 C 6.769669 9.319669 9.961055 9.179270 10.147449 29 C 6.299602 8.512482 8.761826 8.431274 9.386571 30 C 4.982639 7.374529 7.552760 7.046337 8.000674 31 C 8.201104 10.567017 11.214902 10.607689 11.575565 32 H 7.357308 6.851157 5.439713 4.589388 3.644414 33 H 7.422555 7.292101 2.745957 4.936085 4.594104 34 H 3.026959 2.593213 4.474846 2.434871 2.788842 35 H 6.186133 2.682910 4.493113 6.019479 6.368916 36 H 3.735970 5.600766 3.074759 3.328688 4.060502 37 H 2.447358 6.567941 8.110729 5.294505 6.158322 38 H 4.436749 8.158595 9.399835 7.228360 8.158719 39 H 6.782927 9.924763 11.107560 9.500472 10.454158 40 H 7.123285 8.925357 8.891459 9.047895 9.983070 41 H 4.915621 6.880272 6.616035 6.597013 7.520510 42 H 5.281417 6.500103 2.262417 3.352329 3.520837 43 H 4.705989 6.982957 3.837466 2.603223 2.706319 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193100 6.625936 6.152855 0.000000 10 N 15.693236 14.242255 13.681134 7.618025 0.000000 11 C 1.354116 1.321324 2.090168 7.821927 15.424068 12 C 1.321297 2.200134 1.341604 7.202009 14.610200 13 C 3.610174 2.432207 1.452575 4.906301 12.358942 14 C 4.482944 2.876430 2.439957 3.780531 11.382290 15 C 4.941086 3.756644 3.294870 3.593193 10.951858 16 C 5.568348 4.251293 4.219059 4.002790 11.078240 17 C 6.191366 5.232380 5.174100 4.760144 11.242314 18 C 6.484434 5.913625 5.553488 4.992492 11.045461 19 C 5.723390 5.400813 4.775226 4.964875 11.291846 20 C 4.792387 4.295020 3.551290 4.490830 11.405493 21 C 5.790020 4.342191 3.767400 2.407426 9.951372 22 C 7.091814 5.398527 5.049790 1.301108 8.877114 23 C 9.195606 7.255018 7.183385 2.306094 7.771033 24 C 9.308316 7.569652 7.258449 1.376635 6.866956 25 C 10.636900 8.983217 8.586845 2.458322 5.391330 26 C 11.812971 10.040191 9.744038 3.736337 4.832209 27 C 13.047809 11.342781 10.980694 4.875520 3.509434 28 C 13.225624 11.695232 11.193602 5.074033 2.595330 29 C 12.193918 10.809537 10.208903 4.227093 3.511474 30 C 10.866856 9.436269 8.869491 2.843551 4.834429 31 C 14.585135 13.101858 12.564240 6.476292 1.159563 32 H 2.149398 2.100321 3.130810 8.575385 16.179213 33 H 2.148496 3.228266 2.129973 7.348363 14.530860 34 H 5.852478 4.212296 4.460738 4.126796 11.210380 35 H 7.532138 6.996740 6.633717 5.386106 10.714048 36 H 6.045074 4.890409 4.045902 2.564175 9.715907 37 H 10.054730 8.032461 8.076551 3.348605 7.733897 38 H 11.852889 9.950629 9.785854 4.090257 5.633897 39 H 13.957020 12.179297 11.879612 5.838732 3.489486 40 H 12.512879 11.286690 10.589101 4.860449 3.493013 41 H 10.091024 8.812222 8.149550 2.474327 5.652045 42 H 3.932234 3.306802 2.067199 4.960438 12.152064 43 H 4.154952 2.790069 2.084567 5.113610 12.451412 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538730 0.000000 14 C 4.060815 3.615597 1.517732 0.000000 15 C 4.681847 4.131573 2.686966 1.564595 0.000000 16 C 5.077785 5.052498 3.896766 2.591144 1.482953 17 C 5.836102 5.771469 4.998261 3.828768 2.454961 18 C 6.425253 5.926035 5.313556 4.369466 2.813820 19 C 5.884773 5.003762 4.510201 3.881146 2.424731 20 C 4.918005 3.924877 3.181534 2.682992 1.472790 21 C 5.489365 4.801841 2.599160 1.471907 1.581488 22 C 6.617937 6.182807 3.884373 2.622852 2.681231 23 C 8.507578 8.410317 6.087608 4.796177 4.887158 24 C 8.803446 8.386696 6.042103 4.837582 4.724329 25 C 10.204018 9.658343 7.322133 6.191090 5.954637 26 C 11.289091 10.874195 8.488288 7.335765 7.193655 27 C 12.581450 12.067345 9.695442 8.585973 8.361965 28 C 12.893211 12.179300 9.887171 8.853071 8.485717 29 C 11.962897 11.113516 8.911887 7.937471 7.471519 30 C 10.598370 9.810197 7.585629 6.568567 6.140784 31 C 14.290364 13.516414 11.247604 10.248094 9.841683 32 H 1.080138 3.134247 4.462507 4.878382 5.454751 33 H 3.148374 1.079562 2.878859 4.062263 4.430154 34 H 5.124378 5.452064 4.160402 2.760528 2.221777 35 H 7.493490 6.979344 6.341505 5.358496 3.797324 36 H 5.965618 4.905602 2.759034 2.181996 2.211433 37 H 9.279675 9.333733 7.032240 5.738104 5.863477 38 H 11.218053 10.984451 8.576481 7.390478 7.388055 39 H 13.433160 13.002943 10.602676 9.479148 9.311337 40 H 12.390451 11.395972 9.304448 8.417432 7.853859 41 H 9.922474 9.004652 6.886825 5.943947 5.411291 42 H 4.143976 2.666197 1.086726 2.175073 2.895063 43 H 3.901603 3.177462 1.093324 2.121513 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442128 2.733845 2.354757 1.332495 0.000000 21 C 2.640450 3.725288 4.037636 3.619207 2.644904 22 C 3.104465 4.126691 4.620552 4.559301 3.864348 23 C 4.749758 5.577277 6.283852 6.593607 6.128678 24 C 4.828622 5.531312 5.926211 6.116909 5.737510 25 C 6.068912 6.585921 6.784555 7.001886 6.783418 26 C 7.182660 7.699665 8.008511 8.321961 8.109916 27 C 8.373307 8.778770 8.951100 9.268178 9.157094 28 C 8.609060 8.897388 8.840953 9.080521 9.074397 29 C 7.713273 7.962103 7.756838 7.894313 7.917209 30 C 6.403879 6.757191 6.652829 6.765773 6.685288 31 C 9.967021 10.179493 10.037260 10.281486 10.348276 32 H 5.613243 6.302813 7.021055 6.631278 5.766131 33 H 5.521162 6.145553 6.051183 4.955959 3.929524 34 H 1.082010 2.111355 3.399435 3.843460 3.429402 35 H 3.304120 2.190795 1.088143 2.158567 3.326616 36 H 3.480136 4.377475 4.349927 3.676561 2.713123 37 H 5.576318 6.348224 7.142810 7.558704 7.137743 38 H 7.278292 7.885865 8.377522 8.742650 8.450986 39 H 9.257475 9.672613 9.916372 10.283691 10.164981 40 H 8.175799 8.322917 7.931075 7.993951 8.109385 41 H 5.812477 6.128330 5.869796 5.857802 5.795266 42 H 4.299122 5.240870 5.257942 4.248736 2.947539 43 H 4.684612 5.885935 6.293351 5.539526 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032154 2.508934 1.400089 27 C 7.277183 5.973751 4.413337 3.780067 2.421859 28 C 7.448059 6.309129 5.212713 4.271646 2.796001 29 C 6.485981 5.518661 4.950502 3.764364 2.421356 30 C 5.126644 4.133744 3.767913 2.485200 1.399609 31 C 8.826253 7.727455 6.624511 5.707398 4.231768 32 H 6.316478 7.332816 9.050957 9.468563 10.898723 33 H 5.016045 6.466415 8.799971 8.614025 9.790196 34 H 2.971212 3.096395 4.332392 4.714757 6.047629 35 H 4.850401 5.234672 6.645140 6.196295 6.860764 36 H 1.085227 2.126334 4.476437 3.904943 4.939080 37 H 4.931834 3.482611 1.080049 2.210053 2.943450 38 H 6.288680 4.841544 2.741225 2.737984 2.161548 39 H 8.219744 6.866713 5.076361 4.654756 3.404988 40 H 6.946439 6.154465 5.889949 4.632262 3.404487 41 H 4.473650 3.736782 4.030950 2.675085 2.145756 42 H 2.759268 4.155371 6.491053 6.216743 7.364358 43 H 3.070927 4.102893 6.084192 6.130029 7.410169 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722436 32 H 11.925185 13.244524 13.626101 12.746476 11.371688 33 H 11.060849 12.184972 12.180622 11.044744 9.796981 34 H 7.017626 8.281354 8.690372 7.937574 6.609354 35 H 8.038239 8.858730 8.655804 7.581741 6.610525 36 H 6.244451 7.311356 7.309762 6.235527 4.948753 37 H 2.926239 4.256594 5.285912 5.303285 4.303235 38 H 1.084525 2.131927 3.385363 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405001 3.871143 40 H 3.870278 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609025 9.727000 9.768408 8.695798 7.430431 43 H 8.481483 9.702595 9.978565 9.090953 7.778195 31 32 33 34 35 31 C 0.000000 32 H 15.036653 0.000000 33 H 13.469524 4.163365 0.000000 34 H 10.079691 5.524242 6.068523 0.000000 35 H 9.762660 8.060098 7.049487 4.189891 0.000000 36 H 8.627189 6.889808 4.887916 3.980460 5.092431 37 H 6.626446 9.743836 9.777977 5.032211 7.444360 38 H 4.584407 11.783610 11.266191 6.953027 8.479468 39 H 2.673774 14.058532 13.157750 9.085255 9.811641 40 H 2.675435 13.216635 11.232016 8.522280 7.679899 41 H 4.599264 10.741102 8.923790 6.170464 5.859698 42 H 11.075184 5.193274 2.573656 4.776636 6.230787 43 H 11.339735 4.807811 3.535405 4.762997 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585212 2.284109 0.000000 39 H 8.302915 4.712427 2.456400 0.000000 40 H 6.564849 6.320953 4.954605 4.299223 0.000000 41 H 4.165121 4.771865 4.293353 4.954501 2.479074 42 H 2.498145 7.499390 8.825809 10.684655 8.971269 43 H 3.209688 6.966424 8.491389 10.557115 9.544194 41 42 43 41 H 0.000000 42 H 6.631355 0.000000 43 H 7.174271 1.778603 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): 0.3240879 0.0641934 0.0618321 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 2862.2135319087 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 = 2862.1794396817 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000051 0.000027 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3026 904. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2630 619. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001223 -0.000000359 0.000000154 2 9 -0.000000138 -0.000001750 0.000000123 3 9 -0.000001325 0.000000845 -0.000000131 4 8 0.000001086 0.000000575 0.000000016 5 1 0.000001120 0.000000395 0.000000085 6 7 0.000000009 0.000001514 -0.000000178 7 7 0.000000824 0.000001278 -0.000000016 8 7 0.000000037 0.000001240 0.000000091 9 7 -0.000000068 -0.000000015 -0.000000091 10 7 -0.000000903 -0.000000961 -0.000000120 11 6 0.000000407 0.000000835 0.000000259 12 6 -0.000000013 0.000001244 0.000000270 13 6 0.000000295 0.000001388 -0.000000204 14 6 0.000000058 0.000000101 -0.000000124 15 6 0.000000107 0.000000682 -0.000000090 16 6 -0.000000179 -0.000000636 -0.000000024 17 6 -0.000000757 -0.000001300 -0.000000032 18 6 -0.000000945 -0.000001066 -0.000000037 19 6 -0.000000983 -0.000000361 -0.000000030 20 6 -0.000001278 0.000000250 -0.000000307 21 6 0.000000036 0.000000421 0.000000076 22 6 0.000000407 0.000000027 0.000000183 23 6 0.000001397 -0.000000398 -0.000000030 24 6 0.000000343 -0.000000335 0.000000038 25 6 0.000000274 -0.000000367 0.000000030 26 6 0.000000706 -0.000000610 -0.000000004 27 6 0.000000382 -0.000000418 0.000000152 28 6 -0.000000385 -0.000000815 -0.000000021 29 6 -0.000000915 -0.000000724 0.000000223 30 6 -0.000000509 -0.000000629 -0.000000081 31 6 -0.000000516 -0.000001100 -0.000000029 32 1 0.000000847 0.000000805 -0.000000125 33 1 -0.000000618 0.000001898 -0.000000081 34 1 0.000000471 -0.000000954 0.000000065 35 1 -0.000001643 -0.000001337 -0.000000054 36 1 -0.000000361 0.000000867 0.000000032 37 1 0.000001461 -0.000000831 0.000000168 38 1 0.000001170 -0.000000911 0.000000053 39 1 0.000000664 -0.000001035 0.000000077 40 1 -0.000001331 -0.000000435 -0.000000078 41 1 -0.000000765 -0.000000182 -0.000000164 42 1 -0.000000346 0.000001561 -0.000000011 43 1 0.000000654 0.000001602 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001898 RMS 0.000000715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000451 RMS 0.000000138 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 22 26 34 DE= 1.50D-11 DEPred=-1.50D-11 R=-1.00D+00 Trust test=-1.00D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00191 0.00269 0.00328 0.00951 0.01132 Eigenvalues --- 0.01344 0.01510 0.01574 0.01667 0.01814 Eigenvalues --- 0.01852 0.01859 0.01941 0.02057 0.02096 Eigenvalues --- 0.02105 0.02152 0.02152 0.02170 0.02194 Eigenvalues --- 0.02213 0.02219 0.02240 0.02271 0.02381 Eigenvalues --- 0.02425 0.02514 0.02530 0.02621 0.02754 Eigenvalues --- 0.03279 0.04046 0.04177 0.05186 0.05279 Eigenvalues --- 0.05613 0.05884 0.06356 0.06829 0.07251 Eigenvalues --- 0.08065 0.08279 0.09197 0.10252 0.12189 Eigenvalues --- 0.12867 0.13686 0.15753 0.15868 0.15935 Eigenvalues --- 0.15999 0.16003 0.16009 0.16027 0.16136 Eigenvalues --- 0.16359 0.17575 0.18208 0.20067 0.20616 Eigenvalues --- 0.21973 0.22449 0.22752 0.22926 0.23804 Eigenvalues --- 0.23984 0.24384 0.24616 0.24911 0.25008 Eigenvalues --- 0.25193 0.25345 0.25909 0.26405 0.27446 Eigenvalues --- 0.28837 0.29962 0.30858 0.31239 0.32630 Eigenvalues --- 0.33048 0.33237 0.34307 0.34761 0.34900 Eigenvalues --- 0.35057 0.35145 0.35292 0.35341 0.35403 Eigenvalues --- 0.35423 0.35501 0.35603 0.35835 0.35925 Eigenvalues --- 0.36030 0.36281 0.36947 0.40447 0.42013 Eigenvalues --- 0.42396 0.42596 0.43993 0.45824 0.46547 Eigenvalues --- 0.46848 0.47499 0.48255 0.49139 0.50260 Eigenvalues --- 0.50691 0.51050 0.51376 0.52653 0.53937 Eigenvalues --- 0.54084 0.56644 0.57208 0.58774 0.60494 Eigenvalues --- 0.64485 0.68923 1.28450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.85437114D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90694712D-03 Quartic linear search produced a step of -0.55690. Iteration 1 RMS(Cart)= 0.00002113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29372 R2 3.24114 -0.00000 -0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 0.00000 -0.00000 2.60220 R7 2.55891 0.00000 -0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 -0.00000 0.00000 -0.00000 2.45874 R14 2.60146 0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 0.00000 0.00000 -0.00000 -0.00000 2.95665 R22 2.78150 0.00000 -0.00000 0.00000 0.00000 2.78150 R23 2.80237 0.00000 -0.00000 0.00000 0.00000 2.80238 R24 2.78317 0.00000 -0.00000 0.00000 0.00000 2.78317 R25 2.98858 -0.00000 -0.00000 0.00000 0.00000 2.98858 R26 2.54340 -0.00000 0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 0.00000 -0.00000 0.00000 0.00000 2.74416 R29 2.54469 0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 0.00000 0.00000 -0.00000 0.00000 2.05629 R31 2.51805 -0.00000 0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 0.00000 0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 -0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 -0.00000 0.00000 -0.00000 0.00000 1.95045 A9 2.00206 -0.00000 -0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 -0.00000 -0.00000 -0.00000 -0.00000 2.15754 A11 2.12358 0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 -0.00000 -0.00000 0.00000 0.00000 1.92772 A13 2.21125 -0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 -0.00000 -0.00000 0.00000 0.00000 1.92756 A16 1.88721 0.00000 -0.00000 -0.00000 -0.00000 1.88721 A17 1.90441 0.00000 0.00000 -0.00000 -0.00000 1.90441 A18 1.95828 0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 -0.00000 -0.00000 0.00000 0.00000 1.87749 A20 1.90840 -0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 -0.00000 -0.00000 0.00000 0.00000 1.97400 A22 2.01215 0.00000 0.00000 0.00000 0.00000 2.01215 A23 2.00480 -0.00000 0.00000 -0.00000 0.00000 2.00480 A24 2.11733 0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.295809D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675976 5.266853 7.282240 2 9 0 -1.112116 8.030611 3.892254 3 9 0 3.895917 9.709995 3.958745 4 8 0 3.114760 5.646228 4.846708 5 1 0 3.306546 5.419897 3.914988 6 7 0 5.274091 7.430747 0.934984 7 7 0 4.410491 6.014528 2.459421 8 7 0 4.980440 7.078955 3.073779 9 7 0 2.050529 7.512675 8.466843 10 7 0 -0.484193 9.387391 15.401895 11 6 0 4.610226 6.276190 1.179758 12 6 0 5.484040 7.909617 2.148421 13 6 0 4.949461 7.185150 4.522135 14 6 0 3.544688 6.939806 5.041682 15 6 0 2.434319 8.036705 4.932849 16 6 0 1.071793 7.565198 4.585925 17 6 0 0.122045 8.444055 4.215708 18 6 0 0.362443 9.864346 4.399334 19 6 0 1.650028 10.255200 4.347630 20 6 0 2.671529 9.404770 4.441689 21 6 0 3.085509 7.562556 6.293820 22 6 0 2.306323 6.890289 7.353251 23 6 0 1.026414 5.483207 8.854805 24 6 0 1.324892 6.728191 9.334692 25 6 0 0.937758 7.281966 10.646720 26 6 0 0.400382 6.469929 11.652737 27 6 0 0.030947 7.006655 12.875464 28 6 0 0.201105 8.375256 13.112421 29 6 0 0.743926 9.195428 12.117794 30 6 0 1.108022 8.648375 10.897407 31 6 0 -0.177935 8.935559 14.378840 32 1 0 4.264318 5.609184 0.403775 33 1 0 5.980243 8.834819 2.399895 34 1 0 0.846368 6.508837 4.649425 35 1 0 -0.458754 10.489135 4.744774 36 1 0 3.720714 8.340014 6.705878 37 1 0 0.459397 4.694672 9.327259 38 1 0 0.277564 5.404650 11.490590 39 1 0 -0.383075 6.371222 13.650033 40 1 0 0.876400 10.255200 12.304020 41 1 0 1.529327 9.276660 10.121830 42 1 0 5.323226 8.167803 4.797210 43 1 0 5.598911 6.417471 4.951371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186889 0.000000 3 F 5.976225 5.282532 0.000000 4 O 2.854093 4.945982 4.232362 0.000000 5 H 3.744406 5.132340 4.330614 0.977809 0.000000 6 N 7.610291 7.063208 4.029574 4.811319 4.098191 7 N 5.594299 6.051181 4.021099 2.741113 1.921186 8 N 5.649278 6.220514 2.980224 2.945631 2.502404 9 N 2.566571 5.585467 5.343839 4.209702 5.164947 10 N 9.358095 11.606333 12.257043 11.762684 12.730269 11 C 6.846085 6.571211 4.474821 4.009961 3.148698 12 C 6.916766 6.823845 3.006788 4.244663 3.749792 13 C 4.691881 6.152582 2.793243 2.416558 2.486748 14 C 3.363177 4.919030 2.995006 1.377024 1.906902 15 C 3.710364 3.695953 2.425912 2.486926 2.940154 16 C 3.594098 2.338214 3.601276 2.814990 3.169636 17 C 4.681125 1.341161 3.988827 4.145158 4.401932 18 C 5.583319 2.407081 3.564180 5.056472 5.353079 19 C 5.787591 3.575696 2.343608 4.861804 5.129462 20 C 5.116856 4.062777 1.351119 3.806196 4.069382 21 C 2.869497 4.858667 3.274268 2.401521 3.209157 22 C 1.742964 4.996454 4.690439 2.912733 3.870937 23 C 1.715139 5.974068 7.076100 4.522457 5.441030 24 C 2.543880 6.103723 6.663492 4.951391 5.917075 25 C 3.990660 7.098257 7.705520 6.407427 7.375275 26 C 4.709116 8.059062 9.050652 7.373491 8.331934 27 C 6.084175 9.113349 10.087315 8.707560 9.671478 28 C 6.769670 9.319593 9.961072 9.179271 10.147448 29 C 6.299602 8.512414 8.761843 8.431273 9.386569 30 C 4.982639 7.374470 7.552776 7.046336 8.000672 31 C 8.201105 10.566935 11.214918 10.607690 11.575565 32 H 7.357308 6.851192 5.439686 4.589390 3.644416 33 H 7.422559 7.292149 2.745973 4.936091 4.594110 34 H 3.026961 2.593214 4.474841 2.434875 2.788846 35 H 6.186116 2.682911 4.493112 6.019480 6.368924 36 H 3.735969 5.600755 3.074782 3.328690 4.060503 37 H 2.447357 6.567908 8.110738 5.294502 6.158319 38 H 4.436750 8.158529 9.399849 7.228362 8.158721 39 H 6.782928 9.924683 11.107576 9.500474 10.454159 40 H 7.123286 8.925290 8.891476 9.047894 9.983067 41 H 4.915621 6.880223 6.616051 6.597011 7.520507 42 H 5.281413 6.500107 2.262430 3.352329 3.520839 43 H 4.705985 6.982967 3.837474 2.603224 2.706323 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354725 0.000000 9 N 8.193104 6.625933 6.152856 0.000000 10 N 15.693240 14.242253 13.681138 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821927 15.424067 12 C 1.321297 2.200134 1.341603 7.202015 14.610208 13 C 3.610174 2.432208 1.452574 4.906302 12.358949 14 C 4.482948 2.876426 2.439957 3.780531 11.382291 15 C 4.941095 3.756635 3.294869 3.593190 10.951848 16 C 5.568371 4.251294 4.219069 4.002775 11.078207 17 C 6.191406 5.232391 5.174119 4.760112 11.242250 18 C 6.484474 5.913633 5.553503 4.992456 11.045388 19 C 5.723419 5.400814 4.775236 4.964852 11.291800 20 C 4.792398 4.295011 3.551291 4.490827 11.405481 21 C 5.790025 4.342187 3.767400 2.407426 9.951372 22 C 7.091818 5.398523 5.049790 1.301108 8.877115 23 C 9.195610 7.255014 7.183384 2.306094 7.771034 24 C 9.308321 7.569649 7.258450 1.376635 6.866956 25 C 10.636904 8.983214 8.586846 2.458322 5.391331 26 C 11.812977 10.040191 9.744043 3.736338 4.832209 27 C 13.047815 11.342781 10.980699 4.875522 3.509434 28 C 13.225629 11.695230 11.193605 5.074034 2.595330 29 C 12.193921 10.809532 10.208904 4.227093 3.511473 30 C 10.866859 9.436263 8.869491 2.843550 4.834429 31 C 14.585140 13.101856 12.564244 6.476293 1.159563 32 H 2.149398 2.100321 3.130811 8.575383 16.179209 33 H 2.148496 3.228266 2.129973 7.348372 14.530873 34 H 5.852496 4.212295 4.460745 4.126787 11.210356 35 H 7.532181 6.996749 6.633731 5.386058 10.713949 36 H 6.045078 4.890407 4.045902 2.564177 9.715912 37 H 10.054733 8.032457 8.076549 3.348605 7.733898 38 H 11.852897 9.950631 9.785860 4.090260 5.633898 39 H 13.957027 12.179299 11.879619 5.838733 3.489487 40 H 12.512881 11.286684 10.589100 4.860448 3.493012 41 H 10.091025 8.812215 8.149547 2.474324 5.652045 42 H 3.932233 3.306802 2.067198 4.960438 12.152072 43 H 4.154949 2.790075 2.084567 5.113612 12.451426 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060815 3.615602 1.517732 0.000000 15 C 4.681846 4.131585 2.686964 1.564593 0.000000 16 C 5.077797 5.052522 3.896770 2.591146 1.482954 17 C 5.836128 5.771506 4.998268 3.828770 2.454961 18 C 6.425277 5.926072 5.313559 4.369465 2.813819 19 C 5.884786 5.003792 4.510202 3.881145 2.424730 20 C 4.918003 3.924892 3.181535 2.682992 1.472790 21 C 5.489365 4.801847 2.599158 1.471908 1.581489 22 C 6.617938 6.182812 3.884371 2.622851 2.681230 23 C 8.507578 8.410320 6.087606 4.796175 4.887156 24 C 8.803446 8.386702 6.042103 4.837583 4.724326 25 C 10.204017 9.658349 7.322136 6.191091 5.954632 26 C 11.289092 10.874203 8.488295 7.335768 7.193648 27 C 12.581451 12.067353 9.695450 8.585976 8.361957 28 C 12.893211 12.179307 9.887177 8.853073 8.485709 29 C 11.962894 11.113522 8.911889 7.937471 7.471512 30 C 10.598368 9.810202 7.585630 6.568566 6.140778 31 C 14.290364 13.516422 11.247611 10.248096 9.841674 32 H 1.080138 3.134247 4.462508 4.878381 5.454747 33 H 3.148375 1.079562 2.878858 4.062271 4.430172 34 H 5.124386 5.452083 4.160405 2.760531 2.221778 35 H 7.493517 6.979381 6.341505 5.358492 3.797322 36 H 5.965618 4.905606 2.759033 2.181998 2.211434 37 H 9.279674 9.333736 7.032238 5.738102 5.863475 38 H 11.218057 10.984461 8.576490 7.390482 7.388049 39 H 13.433162 13.002953 10.602686 9.479152 9.311328 40 H 12.390447 11.395977 9.304449 8.417431 7.853852 41 H 9.922470 9.004655 6.886822 5.943944 5.411286 42 H 4.143975 2.666197 1.086727 2.175073 2.895060 43 H 3.901605 3.177455 1.093324 2.121514 3.554842 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452149 0.000000 19 C 2.761748 2.373264 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332495 0.000000 21 C 2.640448 3.725279 4.037623 3.619197 2.644905 22 C 3.104458 4.126673 4.620530 4.559287 3.864348 23 C 4.749746 5.577251 6.283825 6.593591 6.128675 24 C 4.828605 5.531277 5.926173 6.116885 5.737507 25 C 6.068889 6.585875 6.784504 7.001855 6.783411 26 C 7.182634 7.699613 8.008455 8.321928 8.109909 27 C 8.373278 8.778713 8.951037 9.268140 9.157084 28 C 8.609032 8.897331 8.840888 9.080481 9.074387 29 C 7.713248 7.962051 7.756777 7.894275 7.917200 30 C 6.403858 6.757144 6.652775 6.765740 6.685281 31 C 9.966990 10.179431 10.037190 10.281443 10.348264 32 H 5.613251 6.302836 7.021077 6.631287 5.766125 33 H 5.521191 6.145596 6.051228 4.955998 3.929549 34 H 1.082010 2.111356 3.399436 3.843460 3.429401 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480133 4.377464 4.349910 3.676549 2.713125 37 H 5.576306 6.348199 7.142784 7.558689 7.137741 38 H 7.278267 7.885815 8.377470 8.742618 8.450979 39 H 9.257444 9.672553 9.916307 10.283652 10.164970 40 H 8.175774 8.322866 7.931014 7.993913 8.109376 41 H 5.812459 6.128291 5.869748 5.857772 5.795260 42 H 4.299123 5.240872 5.257940 4.248733 2.947538 43 H 4.684615 5.885941 6.293352 5.539525 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092760 4.721747 3.032154 2.508934 1.400089 27 C 7.277184 5.973752 4.413337 3.780067 2.421860 28 C 7.448060 6.309130 5.212714 4.271647 2.796002 29 C 6.485981 5.518661 4.950503 3.764364 2.421356 30 C 5.126643 4.133744 3.767913 2.485200 1.399609 31 C 8.826253 7.727456 6.624512 5.707399 4.231768 32 H 6.316477 7.332816 9.050956 9.468562 10.898721 33 H 5.016053 6.466422 8.799977 8.614034 9.790206 34 H 2.971214 3.096393 4.332385 4.714746 6.047613 35 H 4.850382 5.234644 6.645104 6.196244 6.860696 36 H 1.085227 2.126334 4.476438 3.904945 4.939083 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288683 4.841546 2.741224 2.737984 2.161548 39 H 8.219746 6.866714 5.076361 4.654756 3.404988 40 H 6.946438 6.154464 5.889950 4.632262 3.404487 41 H 4.473646 3.736779 4.030951 2.675085 2.145756 42 H 2.759265 4.155369 6.491051 6.216743 7.364360 43 H 3.070925 4.102891 6.084191 6.130031 7.410175 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786153 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925184 13.244523 13.626098 12.746471 11.371684 33 H 11.060860 12.184985 12.180634 11.044755 9.796990 34 H 7.017606 8.281332 8.690351 7.937556 6.609339 35 H 8.038165 8.858646 8.655716 7.581658 6.610453 36 H 6.244456 7.311363 7.309767 6.235530 4.948754 37 H 2.926238 4.256594 5.285913 5.303286 4.303236 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147729 1.084041 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609031 9.727008 9.768414 8.695800 7.430431 43 H 8.481495 9.702608 9.978576 9.090959 7.778198 31 32 33 34 35 31 C 0.000000 32 H 15.036649 0.000000 33 H 13.469537 4.163366 0.000000 34 H 10.079668 5.524246 6.068546 0.000000 35 H 9.762566 8.060124 7.049532 4.189893 0.000000 36 H 8.627195 6.889807 4.887923 3.980461 5.092407 37 H 6.626446 9.743835 9.777982 5.032204 7.444325 38 H 4.584407 11.783612 11.266204 6.953008 8.479398 39 H 2.673774 14.058532 13.157763 9.085231 9.811553 40 H 2.675435 13.216629 11.232025 8.522263 7.679816 41 H 4.599264 10.741096 8.923797 6.170453 5.859633 42 H 11.075191 5.193273 2.573655 4.776638 6.230781 43 H 11.339748 4.807816 3.535394 4.763001 7.301810 36 37 38 39 40 36 H 0.000000 37 H 5.549446 0.000000 38 H 6.585220 2.284105 0.000000 39 H 8.302922 4.712426 2.456400 0.000000 40 H 6.564850 6.320955 4.954605 4.299223 0.000000 41 H 4.165118 4.771867 4.293353 4.954500 2.479074 42 H 2.498142 7.499388 8.825818 10.684665 8.971270 43 H 3.209686 6.966422 8.491403 10.557131 9.544198 41 42 43 41 H 0.000000 42 H 6.631351 0.000000 43 H 7.174268 1.778603 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): 0.3240887 0.0641935 0.0618321 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 2862.2142735463 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 = 2862.1801813024 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000033 0.000014 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= 0.000024 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 590. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2346 1840. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2698 1722. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001304 -0.000000207 0.000000140 2 9 -0.000000350 -0.000001811 -0.000000032 3 9 -0.000001148 0.000000778 0.000000021 4 8 0.000001015 0.000000467 0.000000116 5 1 0.000001090 0.000000471 -0.000000024 6 7 -0.000000064 0.000001262 0.000000163 7 7 0.000000711 0.000000784 0.000000004 8 7 0.000000270 0.000001288 0.000000090 9 7 -0.000000057 0.000000012 -0.000000168 10 7 -0.000000784 -0.000001059 -0.000000047 11 6 0.000000681 0.000001235 -0.000000075 12 6 -0.000000248 0.000001633 -0.000000333 13 6 0.000000167 0.000001351 0.000000052 14 6 0.000000266 0.000000496 0.000000018 15 6 -0.000000447 0.000000291 0.000000100 16 6 0.000000084 -0.000000715 0.000000074 17 6 -0.000000332 -0.000001123 -0.000000006 18 6 -0.000001331 -0.000001155 -0.000000098 19 6 -0.000001331 -0.000000228 -0.000000148 20 6 -0.000000803 0.000000026 -0.000000123 21 6 0.000000072 0.000000406 -0.000000064 22 6 0.000000340 0.000000127 0.000000017 23 6 0.000001075 -0.000000534 0.000000127 24 6 0.000000466 -0.000000319 0.000000095 25 6 0.000000180 -0.000000499 0.000000045 26 6 0.000000621 -0.000000722 0.000000040 27 6 0.000000375 -0.000000993 -0.000000001 28 6 -0.000000294 -0.000000760 -0.000000040 29 6 -0.000000727 -0.000000494 -0.000000156 30 6 -0.000000511 -0.000000390 -0.000000035 31 6 -0.000000687 -0.000000838 0.000000120 32 1 0.000000954 0.000000838 0.000000104 33 1 -0.000000716 0.000001794 -0.000000079 34 1 0.000000505 -0.000000669 0.000000105 35 1 -0.000001535 -0.000001382 -0.000000149 36 1 -0.000000330 0.000000696 -0.000000045 37 1 0.000001497 -0.000000793 0.000000158 38 1 0.000001201 -0.000000795 0.000000106 39 1 0.000000710 -0.000001061 0.000000113 40 1 -0.000001313 -0.000000439 -0.000000073 41 1 -0.000000838 -0.000000203 -0.000000052 42 1 -0.000000344 0.000001562 -0.000000071 43 1 0.000000604 0.000001672 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001811 RMS 0.000000706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000067 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 26 35 DE= -5.00D-11 DEPred=-3.30D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 8.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00212 0.00299 0.00387 0.00932 0.01071 Eigenvalues --- 0.01269 0.01476 0.01564 0.01649 0.01812 Eigenvalues --- 0.01849 0.01888 0.01934 0.02048 0.02093 Eigenvalues --- 0.02112 0.02148 0.02153 0.02168 0.02193 Eigenvalues --- 0.02213 0.02218 0.02235 0.02263 0.02388 Eigenvalues --- 0.02417 0.02516 0.02522 0.02609 0.02833 Eigenvalues --- 0.03189 0.03460 0.04043 0.05109 0.05308 Eigenvalues --- 0.05549 0.05851 0.06395 0.06851 0.07189 Eigenvalues --- 0.07698 0.08135 0.09206 0.10200 0.12171 Eigenvalues --- 0.12782 0.13676 0.15687 0.15866 0.15933 Eigenvalues --- 0.15999 0.16004 0.16009 0.16027 0.16093 Eigenvalues --- 0.16364 0.17382 0.18274 0.19578 0.20819 Eigenvalues --- 0.21977 0.22370 0.22846 0.22909 0.23797 Eigenvalues --- 0.23964 0.24359 0.24504 0.24911 0.24968 Eigenvalues --- 0.25029 0.25233 0.25912 0.26219 0.27518 Eigenvalues --- 0.29295 0.29971 0.30739 0.31287 0.32597 Eigenvalues --- 0.33076 0.33640 0.34333 0.34696 0.34955 Eigenvalues --- 0.35063 0.35155 0.35296 0.35329 0.35399 Eigenvalues --- 0.35424 0.35491 0.35601 0.35782 0.35992 Eigenvalues --- 0.36029 0.36291 0.36824 0.40435 0.41963 Eigenvalues --- 0.42554 0.42654 0.43927 0.45817 0.46405 Eigenvalues --- 0.46683 0.47571 0.48139 0.48741 0.50027 Eigenvalues --- 0.50348 0.51111 0.51619 0.52653 0.53565 Eigenvalues --- 0.53925 0.56681 0.57430 0.58119 0.60915 Eigenvalues --- 0.64448 0.68313 1.28443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-7.95973591D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.85732 0.14268 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 -0.00000 0.00000 0.00000 3.29372 R2 3.24114 0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 -0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 -0.00000 0.00000 2.74497 R13 2.45874 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-0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.561895D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.676009 5.266839 7.282258 2 9 0 -1.112097 8.030624 3.892236 3 9 0 3.895949 9.709996 3.958790 4 8 0 3.114753 5.646228 4.846708 5 1 0 3.306533 5.419899 3.914987 6 7 0 5.274053 7.430759 0.934978 7 7 0 4.410471 6.014529 2.459414 8 7 0 4.980429 7.078950 3.073774 9 7 0 2.050529 7.512674 8.466845 10 7 0 -0.484221 9.387394 15.401886 11 6 0 4.610190 6.276201 1.179751 12 6 0 5.484018 7.909619 2.148416 13 6 0 4.949463 7.185135 4.522131 14 6 0 3.544691 6.939800 5.041687 15 6 0 2.434327 8.036711 4.932863 16 6 0 1.071802 7.565209 4.585936 17 6 0 0.122063 8.444067 4.215697 18 6 0 0.362466 9.864357 4.399308 19 6 0 1.650053 10.255209 4.347618 20 6 0 2.671548 9.404773 4.441703 21 6 0 3.085521 7.562550 6.293828 22 6 0 2.306335 6.890284 7.353259 23 6 0 1.026440 5.483194 8.854820 24 6 0 1.324901 6.728186 9.334698 25 6 0 0.937758 7.281964 10.646723 26 6 0 0.400400 6.469923 11.652747 27 6 0 0.030957 7.006651 12.875471 28 6 0 0.201089 8.375258 13.112418 29 6 0 0.743894 9.195432 12.117783 30 6 0 1.107997 8.648377 10.897400 31 6 0 -0.177957 8.935562 14.378834 32 1 0 4.264272 5.609201 0.403767 33 1 0 5.980226 8.834818 2.399891 34 1 0 0.846369 6.508851 4.649450 35 1 0 -0.458735 10.489155 4.744725 36 1 0 3.720734 8.340002 6.705885 37 1 0 0.459433 4.694656 9.327278 38 1 0 0.277603 5.404641 11.490608 39 1 0 -0.383051 6.371216 13.650045 40 1 0 0.876348 10.255208 12.304002 41 1 0 1.529289 9.276665 10.121818 42 1 0 5.323241 8.167782 4.797211 43 1 0 5.598908 6.417446 4.951356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186935 0.000000 3 F 5.976221 5.282541 0.000000 4 O 2.854089 4.945970 4.232360 0.000000 5 H 3.744403 5.132318 4.330619 0.977809 0.000000 6 N 7.610285 7.063152 4.029582 4.811316 4.098188 7 N 5.594296 6.051146 4.021111 2.741114 1.921186 8 N 5.649272 6.220485 2.980226 2.945630 2.502402 9 N 2.566571 5.585474 5.343816 4.209701 5.164946 10 N 9.358095 11.606339 12.257016 11.762684 12.730267 11 C 6.846081 6.571160 4.474834 4.009959 3.148697 12 C 6.916759 6.823803 3.006788 4.244660 3.749789 13 C 4.691872 6.152571 2.793236 2.416557 2.486746 14 C 3.363173 4.919025 2.995001 1.377024 1.906902 15 C 3.710376 3.695952 2.425910 2.486928 2.940156 16 C 3.594123 2.338214 3.601282 2.814985 3.169629 17 C 4.681167 1.341161 3.988833 4.145150 4.401916 18 C 5.583366 2.407080 3.564181 5.056468 5.353065 19 C 5.787627 3.575699 2.343607 4.861805 5.129456 20 C 5.116869 4.062778 1.351120 3.806196 4.069381 21 C 2.869496 4.858676 3.274251 2.401520 3.209156 22 C 1.742964 4.996471 4.690423 2.912732 3.870936 23 C 1.715139 5.974109 7.076090 4.522454 5.441028 24 C 2.543880 6.103744 6.663473 4.951389 5.917073 25 C 3.990660 7.098273 7.705497 6.407426 7.375273 26 C 4.709115 8.059092 9.050630 7.373489 8.331932 27 C 6.084174 9.113375 10.087291 8.707558 9.671476 28 C 6.769669 9.319602 9.961045 9.179270 10.147446 29 C 6.299602 8.512409 8.761815 8.431273 9.386567 30 C 4.982639 7.374466 7.552750 7.046335 8.000671 31 C 8.201104 10.566942 11.214891 10.607690 11.575563 32 H 7.357306 6.851134 5.439702 4.589389 3.644415 33 H 7.422551 7.292109 2.745962 4.936087 4.594107 34 H 3.026975 2.593213 4.474849 2.434871 2.788846 35 H 6.186177 2.682907 4.493112 6.019481 6.368913 36 H 3.735965 5.600767 3.074755 3.328689 4.060502 37 H 2.447357 6.567958 8.110730 5.294499 6.158316 38 H 4.436749 8.158573 9.399830 7.228360 8.158719 39 H 6.782927 9.924716 11.107553 9.500473 10.454157 40 H 7.123286 8.925273 8.891447 9.047894 9.983066 41 H 4.915622 6.880205 6.616024 6.597011 7.520505 42 H 5.281404 6.500105 2.262418 3.352328 3.520837 43 H 4.705968 6.982955 3.837465 2.603220 2.706316 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193098 6.625933 6.152857 0.000000 10 N 15.693234 14.242255 13.681143 7.618027 0.000000 11 C 1.354116 1.321324 2.090169 7.821923 15.424062 12 C 1.321297 2.200134 1.341604 7.202011 14.610208 13 C 3.610174 2.432207 1.452574 4.906310 12.358962 14 C 4.482945 2.876428 2.439957 3.780531 11.382292 15 C 4.941084 3.756636 3.294868 3.593181 10.951836 16 C 5.568347 4.251284 4.219058 4.002764 11.078192 17 C 6.191357 5.232363 5.174094 4.760120 11.242255 18 C 6.484417 5.913603 5.553478 4.992478 11.045411 19 C 5.723374 5.400795 4.775218 4.964868 11.291815 20 C 4.792378 4.295006 3.551284 4.490822 11.405472 21 C 5.790018 4.342187 3.767399 2.407426 9.951374 22 C 7.091812 5.398523 5.049789 1.301108 8.877115 23 C 9.195603 7.255012 7.183381 2.306094 7.771033 24 C 9.308314 7.569649 7.258450 1.376636 6.866956 25 C 10.636897 8.983215 8.586848 2.458323 5.391330 26 C 11.812970 10.040190 9.744042 3.736338 4.832209 27 C 13.047808 11.342781 10.980700 4.875521 3.509434 28 C 13.225622 11.695231 11.193609 5.074034 2.595330 29 C 12.193915 10.809534 10.208910 4.227094 3.511474 30 C 10.866852 9.436265 8.869496 2.843552 4.834429 31 C 14.585133 13.101858 12.564248 6.476293 1.159563 32 H 2.149398 2.100321 3.130811 8.575377 16.179200 33 H 2.148496 3.228266 2.129973 7.348368 14.530874 34 H 5.852487 4.212296 4.460742 4.126763 11.210325 35 H 7.532119 6.996719 6.633707 5.386096 10.713992 36 H 6.045072 4.890407 4.045901 2.564183 9.715921 37 H 10.054727 8.032454 8.076545 3.348605 7.733896 38 H 11.852890 9.950630 9.785856 4.090258 5.633897 39 H 13.957020 12.179298 11.879618 5.838733 3.489486 40 H 12.512875 11.286687 10.589108 4.860450 3.493013 41 H 10.091018 8.812217 8.149554 2.474326 5.652045 42 H 3.932235 3.306802 2.067199 4.960446 12.152087 43 H 4.154952 2.790071 2.084566 5.113627 12.451451 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538730 0.000000 14 C 4.060813 3.615599 1.517732 0.000000 15 C 4.681840 4.131575 2.686967 1.564597 0.000000 16 C 5.077778 5.052502 3.896766 2.591144 1.482952 17 C 5.836085 5.771468 4.998260 3.828768 2.454960 18 C 6.425229 5.926028 5.313555 4.369467 2.813820 19 C 5.884751 5.003756 4.510201 3.881149 2.424734 20 C 4.917990 3.924875 3.181535 2.682993 1.472789 21 C 5.489362 4.801842 2.599160 1.471907 1.581489 22 C 6.617934 6.182807 3.884373 2.622850 2.681230 23 C 8.507573 8.410315 6.087603 4.796173 4.887160 24 C 8.803441 8.386697 6.042107 4.837581 4.724322 25 C 10.204012 9.658346 7.322143 6.191090 5.954624 26 C 11.289088 10.874199 8.488297 7.335766 7.193644 27 C 12.581446 12.067350 9.695455 8.585975 8.361951 28 C 12.893205 12.179306 9.887187 8.853073 8.485699 29 C 11.962889 11.113523 8.911905 7.937473 7.471498 30 C 10.598362 9.810201 7.585644 6.568568 6.140764 31 C 14.290359 13.516421 11.247623 10.248097 9.841663 32 H 1.080138 3.134247 4.462508 4.878380 5.454742 33 H 3.148374 1.079562 2.878859 4.062266 4.430160 34 H 5.124382 5.452074 4.160403 2.760528 2.221776 35 H 7.493465 6.979336 6.341506 5.358500 3.797326 36 H 5.965615 4.905602 2.759035 2.181997 2.211433 37 H 9.279670 9.333730 7.032233 5.738099 5.863482 38 H 11.218053 10.984454 8.576486 7.390478 7.388049 39 H 13.433158 13.002948 10.602688 9.479150 9.311324 40 H 12.390442 11.395979 9.304469 8.417435 7.853835 41 H 9.922464 9.004656 6.886841 5.943947 5.411269 42 H 4.143976 2.666198 1.086726 2.175074 2.895066 43 H 3.901604 3.177460 1.093324 2.121513 3.554846 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413311 1.452147 0.000000 19 C 2.761752 2.373266 1.346595 0.000000 20 C 2.442128 2.733845 2.354755 1.332495 0.000000 21 C 2.640448 3.725290 4.037642 3.619214 2.644906 22 C 3.104459 4.126691 4.620559 4.559310 3.864349 23 C 4.749759 5.577287 6.283871 6.593625 6.128684 24 C 4.828603 5.531297 5.926207 6.116910 5.737506 25 C 6.068882 6.585889 6.784535 7.001876 6.783407 26 C 7.182634 7.699638 8.008495 8.321954 8.109908 27 C 8.373274 8.778733 8.951074 9.268165 9.157082 28 C 8.609019 8.897338 8.840913 9.080497 9.074380 29 C 7.713227 7.962047 7.756792 7.894284 7.917189 30 C 6.403838 6.757142 6.652791 6.765750 6.685271 31 C 9.966976 10.179437 10.037214 10.281458 10.348256 32 H 5.613232 6.302790 7.021024 6.631251 5.766113 33 H 5.521171 6.145559 6.051185 4.955960 3.929528 34 H 1.082010 2.111355 3.399434 3.843463 3.429403 35 H 3.304121 2.190794 1.088143 2.158567 3.326616 36 H 3.480133 4.377477 4.349934 3.676569 2.713126 37 H 5.576324 6.348241 7.142836 7.558726 7.137752 38 H 7.278276 7.885851 8.377519 8.742651 8.450982 39 H 9.257445 9.672579 9.916349 10.283680 10.164970 40 H 8.175747 8.322852 7.931017 7.993914 8.109361 41 H 5.812431 6.128276 5.869751 5.857774 5.795245 42 H 4.299124 5.240872 5.257945 4.248740 2.947543 43 H 4.684611 5.885933 6.293352 5.539529 4.213468 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862027 3.587941 2.540542 1.475791 0.000000 26 C 6.092760 4.721746 3.032153 2.508934 1.400089 27 C 7.277184 5.973752 4.413337 3.780067 2.421860 28 C 7.448061 6.309130 5.212713 4.271646 2.796001 29 C 6.485984 5.518662 4.950502 3.764364 2.421356 30 C 5.126646 4.133745 3.767913 2.485200 1.399609 31 C 8.826255 7.727456 6.624511 5.707398 4.231768 32 H 6.316473 7.332811 9.050951 9.468556 10.898714 33 H 5.016046 6.466416 8.799970 8.614029 9.790202 34 H 2.971206 3.096381 4.332382 4.714728 6.047590 35 H 4.850411 5.234685 6.645169 6.196297 6.860747 36 H 1.085227 2.126335 4.476437 3.904949 4.939089 37 H 4.931833 3.482611 1.080050 2.210053 2.943449 38 H 6.288681 4.841544 2.741224 2.737983 2.161548 39 H 8.219745 6.866713 5.076361 4.654756 3.404988 40 H 6.946442 6.154465 5.889950 4.632262 3.404487 41 H 4.473651 3.736781 4.030951 2.675085 2.145756 42 H 2.759268 4.155371 6.491048 6.216748 7.364368 43 H 3.070929 4.102896 6.084186 6.130040 7.410190 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925179 13.244516 13.626090 12.746462 11.371675 33 H 11.060855 12.184981 12.180634 11.044756 9.796991 34 H 7.017590 8.281312 8.690322 7.937520 6.609304 35 H 8.038228 8.858705 8.655762 7.581690 6.610486 36 H 6.244457 7.311365 7.309774 6.235542 4.948766 37 H 2.926237 4.256593 5.285911 5.303284 4.303235 38 H 1.084525 2.131927 3.385363 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405000 3.871143 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609034 9.727013 9.768426 8.695819 7.430448 43 H 8.481502 9.702620 9.978597 9.090988 7.778225 31 32 33 34 35 31 C 0.000000 32 H 15.036641 0.000000 33 H 13.469537 4.163365 0.000000 34 H 10.079637 5.524242 6.068535 0.000000 35 H 9.762610 8.060065 7.049488 4.189891 0.000000 36 H 8.627203 6.889804 4.887917 3.980454 5.092442 37 H 6.626445 9.743831 9.777974 5.032207 7.444397 38 H 4.584407 11.783608 11.266195 6.953001 8.479470 39 H 2.673774 14.058526 13.157758 9.085216 9.811620 40 H 2.675435 13.216618 11.232029 8.522222 7.679834 41 H 4.599264 10.741086 8.923800 6.170412 5.859650 42 H 11.075205 5.193274 2.573657 4.776638 6.230792 43 H 11.339772 4.807814 3.535401 4.762996 7.301818 36 37 38 39 40 36 H 0.000000 37 H 5.549444 0.000000 38 H 6.585216 2.284106 0.000000 39 H 8.302923 4.712425 2.456400 0.000000 40 H 6.564866 6.320953 4.954605 4.299223 0.000000 41 H 4.165136 4.771865 4.293353 4.954500 2.479074 42 H 2.498145 7.499383 8.825813 10.684666 8.971294 43 H 3.209693 6.966413 8.491401 10.557138 9.544234 41 42 43 41 H 0.000000 42 H 6.631374 0.000000 43 H 7.174302 1.778603 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): 0.3240892 0.0641936 0.0618321 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 2862.2143343740 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 = 2862.1802421289 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000008 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1496. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2418 2262. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2285. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3307 1205. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000000984 -0.000000215 -0.000000004 2 9 -0.000000286 -0.000001797 0.000000030 3 9 -0.000001077 0.000000756 -0.000000240 4 8 0.000000986 0.000000477 0.000000180 5 1 0.000001119 0.000000442 -0.000000091 6 7 0.000000341 0.000001226 -0.000000040 7 7 0.000000743 0.000001112 0.000000141 8 7 0.000000077 0.000001150 -0.000000244 9 7 0.000000185 -0.000000120 0.000000278 10 7 -0.000000795 -0.000001001 -0.000000000 11 6 0.000000474 0.000000954 0.000000112 12 6 -0.000000367 0.000001725 0.000000271 13 6 0.000000091 0.000001278 -0.000000009 14 6 0.000000320 0.000000837 -0.000000292 15 6 -0.000000173 -0.000000277 0.000000165 16 6 -0.000000213 -0.000000599 -0.000000228 17 6 -0.000000252 -0.000001132 0.000000042 18 6 -0.000001110 -0.000000783 0.000000038 19 6 -0.000001768 -0.000000684 0.000000085 20 6 -0.000000816 0.000000412 -0.000000207 21 6 0.000000036 0.000000522 -0.000000035 22 6 0.000000344 0.000000044 0.000000063 23 6 0.000001095 -0.000000461 0.000000097 24 6 0.000000481 -0.000000265 -0.000000053 25 6 0.000000232 -0.000000481 0.000000003 26 6 0.000000569 -0.000000686 0.000000092 27 6 0.000000364 -0.000000681 0.000000042 28 6 -0.000000334 -0.000000650 0.000000108 29 6 -0.000000767 -0.000000717 0.000000137 30 6 -0.000000493 -0.000000394 -0.000000015 31 6 -0.000000541 -0.000001092 -0.000000290 32 1 0.000000984 0.000000781 0.000000006 33 1 -0.000000684 0.000001847 -0.000000136 34 1 0.000000556 -0.000000846 0.000000053 35 1 -0.000001426 -0.000001481 -0.000000023 36 1 -0.000000323 0.000000802 -0.000000013 37 1 0.000001449 -0.000000764 0.000000091 38 1 0.000001102 -0.000000804 0.000000059 39 1 0.000000659 -0.000001036 0.000000038 40 1 -0.000001247 -0.000000478 -0.000000080 41 1 -0.000000794 -0.000000216 -0.000000068 42 1 -0.000000334 0.000001583 -0.000000059 43 1 0.000000606 0.000001711 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001847 RMS 0.000000704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000528 RMS 0.000000155 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 21 26 36 DE= 4.05D-11 DEPred=-2.56D-11 R=-1.58D+00 Trust test=-1.58D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00170 0.00325 0.00447 0.00921 0.01246 Eigenvalues --- 0.01277 0.01529 0.01594 0.01766 0.01809 Eigenvalues --- 0.01856 0.01879 0.01936 0.02051 0.02100 Eigenvalues --- 0.02109 0.02152 0.02160 0.02175 0.02197 Eigenvalues --- 0.02213 0.02220 0.02254 0.02302 0.02383 Eigenvalues --- 0.02474 0.02520 0.02544 0.02596 0.02864 Eigenvalues --- 0.03219 0.03403 0.04896 0.05151 0.05385 Eigenvalues --- 0.05758 0.06389 0.06514 0.06865 0.07149 Eigenvalues --- 0.07790 0.08107 0.09232 0.10527 0.12495 Eigenvalues --- 0.12997 0.14119 0.15702 0.15867 0.15930 Eigenvalues --- 0.15997 0.16003 0.16009 0.16037 0.16073 Eigenvalues --- 0.16406 0.17533 0.18333 0.20041 0.20862 Eigenvalues --- 0.21983 0.22409 0.22838 0.22923 0.23794 Eigenvalues --- 0.23994 0.24428 0.24491 0.24894 0.24996 Eigenvalues --- 0.25165 0.25687 0.25919 0.26482 0.27578 Eigenvalues --- 0.29150 0.30027 0.30628 0.31328 0.32633 Eigenvalues --- 0.33137 0.33346 0.34320 0.34730 0.34938 Eigenvalues --- 0.35025 0.35150 0.35297 0.35319 0.35399 Eigenvalues --- 0.35424 0.35503 0.35587 0.35804 0.36022 Eigenvalues --- 0.36089 0.36271 0.36732 0.40229 0.42078 Eigenvalues --- 0.42547 0.42668 0.43853 0.45832 0.46254 Eigenvalues --- 0.46634 0.47464 0.48015 0.48720 0.49988 Eigenvalues --- 0.50463 0.50997 0.51469 0.52695 0.53821 Eigenvalues --- 0.54043 0.56685 0.57455 0.58301 0.60648 Eigenvalues --- 0.64470 0.68018 1.28480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-3.38195457D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70465100D-03 Quartic linear search produced a step of -0.75837. Iteration 1 RMS(Cart)= 0.00002923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 -0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 -0.00000 0.00000 -0.00000 2.53443 R4 2.55325 0.00000 -0.00000 0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 0.00000 2.60220 R7 2.55891 0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 0.00000 0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 -0.00000 -0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.04117 0.00000 0.00000 -0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86810 -0.00000 -0.00000 0.00000 -0.00000 2.86810 R19 2.05362 0.00000 0.00000 -0.00000 0.00000 2.05362 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 -0.00000 -0.00001 0.00000 -0.00000 2.95666 R22 2.78150 -0.00000 0.00000 -0.00000 0.00000 2.78150 R23 2.80237 0.00000 0.00000 -0.00000 0.00000 2.80238 R24 2.78317 0.00000 0.00000 -0.00000 0.00000 2.78317 R25 2.98858 -0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 -0.00000 -0.00000 0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 -0.00000 0.00000 -0.00000 0.00000 2.74416 R29 2.54470 -0.00000 -0.00000 0.00000 -0.00000 2.54469 R30 2.05629 -0.00000 -0.00000 0.00000 -0.00000 2.05629 R31 2.51805 0.00000 -0.00000 0.00000 -0.00000 2.51805 R32 2.79109 0.00000 -0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 0.00000 -0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 0.00000 0.00000 -0.00000 0.00000 2.58372 R35 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 -0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 -0.00000 0.00000 2.04946 R41 2.64438 -0.00000 -0.00000 0.00000 0.00000 2.64438 R42 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 -0.00000 -0.00000 0.00000 -0.00000 2.64333 R44 2.71321 -0.00000 -0.00000 0.00000 -0.00000 2.71321 R45 2.61928 -0.00000 0.00000 -0.00000 0.00000 2.61928 R46 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 0.00000 0.00000 -0.00000 0.00000 2.04733 A1 1.55291 -0.00000 0.00000 0.00000 0.00000 1.55291 A2 1.86620 -0.00000 -0.00000 0.00000 0.00000 1.86620 A3 1.79354 0.00000 -0.00000 0.00000 0.00000 1.79354 A4 1.79261 -0.00000 -0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 0.00000 0.00000 -0.00000 0.00000 1.90881 A6 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 -0.00000 -0.00000 0.00000 -0.00000 2.27901 A8 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 -0.00000 -0.00000 0.00000 -0.00000 2.00206 A10 2.15754 0.00000 -0.00000 0.00000 0.00000 2.15754 A11 2.12359 0.00000 0.00000 -0.00000 -0.00000 2.12359 A12 1.92772 -0.00000 -0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 -0.00000 0.00000 -0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 0.00000 0.00000 -0.00000 0.00000 1.92756 A16 1.88721 -0.00000 -0.00000 0.00000 -0.00000 1.88721 A17 1.90441 -0.00000 0.00000 -0.00000 -0.00000 1.90441 A18 1.95828 -0.00000 -0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A20 1.90840 0.00000 -0.00000 0.00000 0.00000 1.90840 A21 1.97400 0.00000 0.00000 0.00000 0.00000 1.97400 A22 2.01215 -0.00000 0.00000 -0.00000 0.00000 2.01215 A23 2.00480 0.00000 -0.00000 -0.00000 -0.00000 2.00480 A24 2.11732 0.00000 0.00000 -0.00000 0.00000 2.11732 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0.00000 3.13372 D94 -0.00711 0.00000 -0.00000 0.00000 0.00000 -0.00711 D95 -0.00717 0.00000 0.00000 0.00000 0.00000 -0.00717 D96 3.13519 -0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 -0.00000 -0.00000 0.00000 -0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 0.00000 0.00000 -0.00000 -0.00000 -0.01126 D101 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 0.00000 -0.00000 0.00000 0.00000 -3.13956 D103 3.13370 0.00000 0.00000 -0.00000 0.00000 3.13370 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 0.00000 -0.00000 0.00000 -0.00000 -3.13986 D107 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 0.00000 -0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 -0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.109876D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675957 5.266861 7.282237 2 9 0 -1.112107 8.030607 3.892209 3 9 0 3.895925 9.710000 3.958764 4 8 0 3.114756 5.646232 4.846710 5 1 0 3.306550 5.419897 3.914993 6 7 0 5.274087 7.430746 0.934992 7 7 0 4.410506 6.014519 2.459432 8 7 0 4.980443 7.078953 3.073788 9 7 0 2.050518 7.512679 8.466843 10 7 0 -0.484159 9.387377 15.401916 11 6 0 4.610236 6.276182 1.179768 12 6 0 5.484031 7.909621 2.148428 13 6 0 4.949459 7.185151 4.522144 14 6 0 3.544684 6.939809 5.041686 15 6 0 2.434314 8.036709 4.932846 16 6 0 1.071793 7.565200 4.585911 17 6 0 0.122050 8.444055 4.215676 18 6 0 0.362444 9.864346 4.399296 19 6 0 1.650029 10.255203 4.347609 20 6 0 2.671529 9.404773 4.441686 21 6 0 3.085498 7.562561 6.293821 22 6 0 2.306309 6.890294 7.353249 23 6 0 1.026396 5.483213 8.854802 24 6 0 1.324880 6.728195 9.334691 25 6 0 0.937754 7.281967 10.646723 26 6 0 0.400387 6.469926 11.652742 27 6 0 0.030960 7.006649 12.875473 28 6 0 0.201118 8.375250 13.112433 29 6 0 0.743931 9.195425 12.117803 30 6 0 1.108017 8.648375 10.897412 31 6 0 -0.177911 8.935549 14.378857 32 1 0 4.264336 5.609170 0.403787 33 1 0 5.980223 8.834829 2.399901 34 1 0 0.846367 6.508840 4.649414 35 1 0 -0.458760 10.489137 4.744719 36 1 0 3.720703 8.340018 6.705880 37 1 0 0.459378 4.694680 9.327256 38 1 0 0.277571 5.404647 11.490594 39 1 0 -0.383054 6.371213 13.650045 40 1 0 0.876405 10.255197 12.304031 41 1 0 1.529316 9.276664 10.121833 42 1 0 5.323224 8.167805 4.797219 43 1 0 5.598907 6.417473 4.951383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186895 0.000000 3 F 5.976221 5.282535 0.000000 4 O 2.854094 4.945977 4.232362 0.000000 5 H 3.744407 5.132334 4.330619 0.977809 0.000000 6 N 7.610286 7.063174 4.029581 4.811313 4.098184 7 N 5.594301 6.051174 4.021115 2.741113 1.921185 8 N 5.649278 6.220500 2.980230 2.945629 2.502401 9 N 2.566571 5.585492 5.343831 4.209702 5.164948 10 N 9.358095 11.606399 12.257037 11.762684 12.730270 11 C 6.846082 6.571191 4.474837 4.009958 3.148694 12 C 6.916762 6.823814 3.006786 4.244658 3.749786 13 C 4.691883 6.152576 2.793241 2.416558 2.486746 14 C 3.363177 4.919028 2.995005 1.377024 1.906902 15 C 3.710364 3.695953 2.425911 2.486926 2.940157 16 C 3.594099 2.338214 3.601278 2.814987 3.169636 17 C 4.681131 1.341161 3.988829 4.145155 4.401929 18 C 5.583326 2.407080 3.564180 5.056470 5.353078 19 C 5.787596 3.575697 2.343607 4.861804 5.129464 20 C 5.116856 4.062777 1.351119 3.806196 4.069385 21 C 2.869497 4.858672 3.274260 2.401521 3.209158 22 C 1.742964 4.996467 4.690432 2.912734 3.870938 23 C 1.715139 5.974090 7.076095 4.522458 5.441032 24 C 2.543879 6.103753 6.663485 4.951391 5.917076 25 C 3.990660 7.098299 7.705512 6.407427 7.375276 26 C 4.709115 8.059109 9.050645 7.373489 8.331933 27 C 6.084174 9.113404 10.087308 8.707558 9.671478 28 C 6.769669 9.319650 9.961065 9.179270 10.147449 29 C 6.299602 8.512466 8.761836 8.431274 9.386572 30 C 4.982639 7.374514 7.552769 7.046337 8.000675 31 C 8.201104 10.566997 11.214912 10.607690 11.575566 32 H 7.357306 6.851174 5.439705 4.589387 3.644413 33 H 7.422554 7.292112 2.745957 4.936085 4.594104 34 H 3.026960 2.593214 4.474844 2.434873 2.788847 35 H 6.186128 2.682909 4.493112 6.019480 6.368924 36 H 3.735970 5.600762 3.074769 3.328689 4.060503 37 H 2.447358 6.567931 8.110734 5.294504 6.158321 38 H 4.436749 8.158574 9.399841 7.228359 8.158718 39 H 6.782927 9.924740 11.107569 9.500472 10.454158 40 H 7.123286 8.925343 8.891470 9.047896 9.983071 41 H 4.915621 6.880261 6.616044 6.597013 7.520511 42 H 5.281415 6.500104 2.262422 3.352329 3.520837 43 H 4.705988 6.982962 3.837470 2.603224 2.706319 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193100 6.625935 6.152854 0.000000 10 N 15.693237 14.242254 13.681134 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821926 15.424068 12 C 1.321297 2.200134 1.341604 7.202009 14.610201 13 C 3.610174 2.432207 1.452574 4.906300 12.358942 14 C 4.482944 2.876429 2.439956 3.780530 11.382290 15 C 4.941086 3.756643 3.294869 3.593193 10.951859 16 C 5.568353 4.251297 4.219063 4.002786 11.078234 17 C 6.191378 5.232389 5.174108 4.760134 11.242300 18 C 6.484447 5.913632 5.553494 4.992481 11.045446 19 C 5.723399 5.400818 4.775231 4.964868 11.291837 20 C 4.792389 4.295020 3.551291 4.490831 11.405494 21 C 5.790020 4.342190 3.767400 2.407426 9.951372 22 C 7.091813 5.398525 5.049789 1.301108 8.877115 23 C 9.195605 7.255016 7.183383 2.306094 7.771034 24 C 9.308316 7.569651 7.258449 1.376635 6.866956 25 C 10.636900 8.983216 8.586844 2.458323 5.391331 26 C 11.812971 10.040189 9.744038 3.736338 4.832209 27 C 13.047809 11.342780 10.980694 4.875521 3.509434 28 C 13.225625 11.695231 11.193602 5.074034 2.595330 29 C 12.193919 10.809536 10.208903 4.227093 3.511474 30 C 10.866856 9.436268 8.869490 2.843551 4.834429 31 C 14.585136 13.101858 12.564240 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575384 16.179213 33 H 2.148496 3.228266 2.129973 7.348364 14.530862 34 H 5.852481 4.212298 4.460740 4.126795 11.210378 35 H 7.532151 6.996748 6.633723 5.386092 10.714027 36 H 6.045075 4.890409 4.045902 2.564175 9.715907 37 H 10.054729 8.032459 8.076549 3.348605 7.733897 38 H 11.852889 9.950628 9.785853 4.090258 5.633898 39 H 13.957020 12.179296 11.879613 5.838732 3.489487 40 H 12.512881 11.286690 10.589100 4.860449 3.493012 41 H 10.091024 8.812221 8.149549 2.474326 5.652045 42 H 3.932234 3.306802 2.067199 4.960437 12.152064 43 H 4.154952 2.790070 2.084566 5.113609 12.451412 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538730 0.000000 14 C 4.060814 3.615597 1.517732 0.000000 15 C 4.681846 4.131574 2.686965 1.564595 0.000000 16 C 5.077790 5.052504 3.896768 2.591145 1.482953 17 C 5.836114 5.771480 4.998264 3.828769 2.454961 18 C 6.425264 5.926046 5.313557 4.369466 2.813820 19 C 5.884781 5.003771 4.510202 3.881146 2.424731 20 C 4.918006 3.924880 3.181535 2.682993 1.472789 21 C 5.489365 4.801842 2.599159 1.471908 1.581489 22 C 6.617936 6.182807 3.884371 2.622851 2.681231 23 C 8.507576 8.410316 6.087606 4.796176 4.887158 24 C 8.803445 8.386696 6.042102 4.837582 4.724330 25 C 10.204017 9.658343 7.322133 6.191090 5.954638 26 C 11.289090 10.874196 8.488288 7.335765 7.193655 27 C 12.581449 12.067346 9.695443 8.585974 8.361965 28 C 12.893211 12.179301 9.887171 8.853072 8.485718 29 C 11.962897 11.113518 8.911886 7.937472 7.471521 30 C 10.598370 9.810198 7.585628 6.568567 6.140785 31 C 14.290364 13.516416 11.247604 10.248095 9.841684 32 H 1.080138 3.134247 4.462507 4.878381 5.454751 33 H 3.148375 1.079562 2.878859 4.062264 4.430156 34 H 5.124381 5.452068 4.160403 2.760529 2.221777 35 H 7.493502 6.979354 6.341505 5.358496 3.797324 36 H 5.965618 4.905603 2.759033 2.181997 2.211434 37 H 9.279673 9.333732 7.032239 5.738103 5.863478 38 H 11.218052 10.984452 8.576481 7.390478 7.388054 39 H 13.433159 13.002944 10.602677 9.479149 9.311336 40 H 12.390451 11.395974 9.304447 8.417433 7.853861 41 H 9.922474 9.004652 6.886823 5.943946 5.411293 42 H 4.143976 2.666197 1.086726 2.175073 2.895061 43 H 3.901603 3.177461 1.093324 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373265 1.346594 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640449 3.725285 4.037631 3.619204 2.644905 22 C 3.104463 4.126685 4.620545 4.559297 3.864348 23 C 4.749754 5.577268 6.283844 6.593603 6.128678 24 C 4.828617 5.531301 5.926200 6.116902 5.737511 25 C 6.068907 6.585908 6.784541 7.001879 6.783418 26 C 7.182654 7.699650 8.008495 8.321953 8.109916 27 C 8.373300 8.778754 8.951083 9.268169 9.157094 28 C 8.609055 8.897374 8.840938 9.080513 9.074398 29 C 7.713269 7.962092 7.756825 7.894306 7.917211 30 C 6.403876 6.757180 6.652817 6.765766 6.685290 31 C 9.967016 10.179479 10.037244 10.281478 10.348277 32 H 5.613247 6.302825 7.021067 6.631286 5.766131 33 H 5.521167 6.145563 6.051193 4.955967 3.929527 34 H 1.082010 2.111355 3.399436 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377470 4.349920 3.676556 2.713124 37 H 5.576315 6.348216 7.142803 7.558700 7.137744 38 H 7.278284 7.885849 8.377507 8.742641 8.450985 39 H 9.257467 9.672596 9.916354 10.283682 10.164980 40 H 8.175796 8.322907 7.931063 7.993945 8.109387 41 H 5.812476 6.128322 5.869786 5.857796 5.795268 42 H 4.299122 5.240870 5.257940 4.248734 2.947538 43 H 4.684614 5.885938 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032154 2.508934 1.400089 27 C 7.277183 5.973752 4.413337 3.780067 2.421860 28 C 7.448059 6.309130 5.212713 4.271646 2.796002 29 C 6.485982 5.518661 4.950502 3.764364 2.421356 30 C 5.126644 4.133744 3.767913 2.485200 1.399609 31 C 8.826253 7.727456 6.624512 5.707398 4.231768 32 H 6.316478 7.332815 9.050955 9.468562 10.898722 33 H 5.016045 6.466415 8.799971 8.614026 9.790197 34 H 2.971213 3.096395 4.332391 4.714755 6.047627 35 H 4.850395 5.234664 6.645130 6.196281 6.860746 36 H 1.085227 2.126334 4.476437 3.904943 4.939081 37 H 4.931833 3.482611 1.080050 2.210053 2.943449 38 H 6.288680 4.841544 2.741224 2.737983 2.161548 39 H 8.219744 6.866713 5.076361 4.654756 3.404988 40 H 6.946439 6.154465 5.889950 4.632262 3.404487 41 H 4.473649 3.736781 4.030951 2.675085 2.145756 42 H 2.759266 4.155370 6.491051 6.216742 7.364357 43 H 3.070926 4.102892 6.084191 6.130028 7.410168 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925183 13.244523 13.626101 12.746476 11.371688 33 H 11.060850 12.184974 12.180625 11.044746 9.796982 34 H 7.017622 8.281350 8.690370 7.937573 6.609353 35 H 8.038220 8.858709 8.655784 7.581723 6.610509 36 H 6.244452 7.311358 7.309763 6.235527 4.948752 37 H 2.926238 4.256594 5.285912 5.303285 4.303235 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871143 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609025 9.727000 9.768407 8.695797 7.430429 43 H 8.481484 9.702596 9.978564 9.090951 7.778193 31 32 33 34 35 31 C 0.000000 32 H 15.036653 0.000000 33 H 13.469527 4.163366 0.000000 34 H 10.079688 5.524243 6.068526 0.000000 35 H 9.762639 8.060111 7.049497 4.189893 0.000000 36 H 8.627190 6.889808 4.887917 3.980461 5.092423 37 H 6.626446 9.743834 9.777976 5.032210 7.444350 38 H 4.584407 11.783608 11.266193 6.953022 8.479449 39 H 2.673774 14.058531 13.157752 9.085250 9.811618 40 H 2.675435 13.216636 11.232017 8.522280 7.679883 41 H 4.599264 10.741102 8.923791 6.170465 5.859684 42 H 11.075184 5.193274 2.573656 4.776636 6.230784 43 H 11.339735 4.807812 3.535403 4.762999 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585214 2.284106 0.000000 39 H 8.302917 4.712426 2.456400 0.000000 40 H 6.564848 6.320954 4.954605 4.299223 0.000000 41 H 4.165119 4.771865 4.293353 4.954500 2.479074 42 H 2.498143 7.499389 8.825810 10.684656 8.971267 43 H 3.209687 6.966422 8.491391 10.557116 9.544191 41 42 43 41 H 0.000000 42 H 6.631352 0.000000 43 H 7.174266 1.778603 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): 0.3240879 0.0641934 0.0618321 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 2862.2136635532 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 = 2862.1795713233 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000021 0.000015 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000029 0.000009 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 4. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 1272 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3227. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1947 1826. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001191 -0.000000303 0.000000101 2 9 -0.000000222 -0.000001789 0.000000083 3 9 -0.000001077 0.000000792 -0.000000137 4 8 0.000001004 0.000000464 0.000000172 5 1 0.000001069 0.000000484 0.000000002 6 7 0.000000141 0.000001392 -0.000000147 7 7 0.000000741 0.000001205 0.000000135 8 7 0.000000130 0.000001199 -0.000000239 9 7 -0.000000025 0.000000031 0.000000120 10 7 -0.000000880 -0.000001013 -0.000000079 11 6 0.000000490 0.000000977 0.000000087 12 6 -0.000000166 0.000001449 0.000000276 13 6 0.000000215 0.000001339 -0.000000065 14 6 0.000000293 0.000000428 -0.000000131 15 6 -0.000000191 0.000000227 0.000000151 16 6 -0.000000014 -0.000000687 -0.000000062 17 6 -0.000000527 -0.000001007 -0.000000080 18 6 -0.000001070 -0.000001011 0.000000008 19 6 -0.000001461 -0.000000530 -0.000000065 20 6 -0.000001132 0.000000293 -0.000000171 21 6 0.000000052 0.000000458 -0.000000156 22 6 0.000000299 0.000000037 0.000000068 23 6 0.000001206 -0.000000497 0.000000132 24 6 0.000000432 -0.000000349 -0.000000037 25 6 0.000000250 -0.000000476 0.000000018 26 6 0.000000615 -0.000000702 0.000000094 27 6 0.000000397 -0.000000810 0.000000040 28 6 -0.000000367 -0.000000743 -0.000000007 29 6 -0.000000816 -0.000000591 0.000000012 30 6 -0.000000463 -0.000000400 -0.000000014 31 6 -0.000000529 -0.000000977 -0.000000044 32 1 0.000000910 0.000000828 -0.000000003 33 1 -0.000000653 0.000001781 -0.000000140 34 1 0.000000507 -0.000000838 0.000000097 35 1 -0.000001487 -0.000001440 -0.000000054 36 1 -0.000000329 0.000000802 -0.000000010 37 1 0.000001514 -0.000000768 0.000000092 38 1 0.000001161 -0.000000798 0.000000108 39 1 0.000000693 -0.000001047 0.000000066 40 1 -0.000001326 -0.000000444 -0.000000098 41 1 -0.000000839 -0.000000197 -0.000000069 42 1 -0.000000317 0.000001529 -0.000000057 43 1 0.000000576 0.000001701 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001789 RMS 0.000000702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000076 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 26 37 DE= -3.87D-11 DEPred=-4.11D-11 R= 9.41D-01 Trust test= 9.41D-01 RLast= 9.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00187 0.00260 0.00306 0.00930 0.01053 Eigenvalues --- 0.01259 0.01533 0.01564 0.01641 0.01811 Eigenvalues --- 0.01852 0.01869 0.01943 0.02051 0.02096 Eigenvalues --- 0.02099 0.02151 0.02152 0.02171 0.02193 Eigenvalues --- 0.02213 0.02221 0.02242 0.02264 0.02374 Eigenvalues --- 0.02438 0.02517 0.02534 0.02615 0.02788 Eigenvalues --- 0.03270 0.03769 0.04265 0.05207 0.05308 Eigenvalues --- 0.05660 0.05822 0.06365 0.06847 0.07270 Eigenvalues --- 0.07876 0.08194 0.09221 0.10533 0.12139 Eigenvalues --- 0.12870 0.13855 0.15634 0.15867 0.15934 Eigenvalues --- 0.15994 0.16003 0.16009 0.16013 0.16096 Eigenvalues --- 0.16350 0.17390 0.18332 0.19943 0.20729 Eigenvalues --- 0.21978 0.22488 0.22885 0.22964 0.23746 Eigenvalues --- 0.24042 0.24335 0.24491 0.24888 0.24997 Eigenvalues --- 0.25111 0.25310 0.25919 0.26418 0.27555 Eigenvalues --- 0.29132 0.29957 0.30713 0.31246 0.32544 Eigenvalues --- 0.33097 0.33521 0.34317 0.34778 0.34943 Eigenvalues --- 0.35015 0.35159 0.35281 0.35312 0.35401 Eigenvalues --- 0.35423 0.35502 0.35571 0.35834 0.36015 Eigenvalues --- 0.36085 0.36317 0.36595 0.39901 0.42015 Eigenvalues --- 0.42456 0.42639 0.43436 0.45827 0.46361 Eigenvalues --- 0.46614 0.47640 0.48100 0.48668 0.50275 Eigenvalues --- 0.50429 0.51104 0.51277 0.52747 0.53817 Eigenvalues --- 0.54068 0.56678 0.57571 0.58410 0.60730 Eigenvalues --- 0.64503 0.68672 1.28422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.17889872D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77740 0.22260 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29373 R2 3.24114 -0.00000 -0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 0.00000 -0.00000 -0.00000 2.55324 R5 1.84779 0.00000 -0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 0.00000 0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 -0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.04117 0.00000 -0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 -0.00000 -0.00000 0.00000 0.00000 2.05362 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 0.00000 0.00000 -0.00001 -0.00001 2.95665 R22 2.78150 0.00000 -0.00000 0.00000 0.00000 2.78150 R23 2.80238 0.00000 -0.00000 0.00000 0.00000 2.80238 R24 2.78317 0.00000 -0.00000 0.00000 0.00000 2.78317 R25 2.98858 -0.00000 -0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 0.00000 0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 -0.00000 -0.00000 0.00000 0.00000 2.74417 R29 2.54469 -0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 -0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 -0.00000 0.00000 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0.00907 0.00000 0.00000 -0.00000 -0.00000 0.00907 D92 -3.11946 -0.00000 0.00000 -0.00000 -0.00000 -3.11946 D93 3.13372 -0.00000 -0.00000 -0.00000 -0.00000 3.13372 D94 -0.00711 -0.00000 -0.00000 0.00000 0.00000 -0.00710 D95 -0.00717 -0.00000 -0.00000 0.00000 0.00000 -0.00717 D96 3.13519 0.00000 0.00000 0.00000 0.00000 3.13520 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00476 D98 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 0.00000 0.00000 0.00000 0.00000 3.12397 D100 -0.01126 0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 -0.00000 -0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 -0.00000 -0.00000 -0.00000 -3.13956 D103 3.13370 0.00000 -0.00000 0.00000 0.00000 3.13371 D104 -0.00430 -0.00000 -0.00000 0.00000 0.00000 -0.00430 D105 0.00342 0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 -0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.173681D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.676018 5.266838 7.282253 2 9 0 -1.112129 8.030619 3.892315 3 9 0 3.895903 9.709988 3.958710 4 8 0 3.114763 5.646226 4.846703 5 1 0 3.306535 5.419902 3.914978 6 7 0 5.274106 7.430739 0.934973 7 7 0 4.410469 6.014541 2.459407 8 7 0 4.980436 7.078956 3.073767 9 7 0 2.050531 7.512675 8.466838 10 7 0 -0.484230 9.387404 15.401872 11 6 0 4.610216 6.276197 1.179745 12 6 0 5.484060 7.909606 2.148411 13 6 0 4.949461 7.185151 4.522123 14 6 0 3.544690 6.939804 5.041676 15 6 0 2.434323 8.036703 4.932854 16 6 0 1.071791 7.565199 4.585946 17 6 0 0.122038 8.444059 4.215750 18 6 0 0.362441 9.864349 4.399381 19 6 0 1.650025 10.255197 4.347653 20 6 0 2.671528 9.404768 4.441688 21 6 0 3.085521 7.562554 6.293819 22 6 0 2.306338 6.890285 7.353252 23 6 0 1.026448 5.483193 8.854815 24 6 0 1.324904 6.728186 9.334691 25 6 0 0.937759 7.281966 10.646715 26 6 0 0.400369 6.469932 11.652728 27 6 0 0.030924 7.006662 12.875450 28 6 0 0.201087 8.375263 13.112407 29 6 0 0.743922 9.195431 12.117784 30 6 0 1.108026 8.648374 10.897402 31 6 0 -0.177963 8.935570 14.378821 32 1 0 4.264298 5.609197 0.403761 33 1 0 5.980281 8.834798 2.399887 34 1 0 0.846366 6.508838 4.649445 35 1 0 -0.458748 10.489138 4.744842 36 1 0 3.720731 8.340008 6.705876 37 1 0 0.459444 4.694653 9.327273 38 1 0 0.277545 5.404654 11.490582 39 1 0 -0.383109 6.371233 13.650016 40 1 0 0.876399 10.255203 12.304009 41 1 0 1.529342 9.276657 10.121827 42 1 0 5.323224 8.167806 4.797197 43 1 0 5.598914 6.417475 4.951358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186901 0.000000 3 F 5.976238 5.282526 0.000000 4 O 2.854090 4.945989 4.232360 0.000000 5 H 3.744403 5.132344 4.330602 0.977808 0.000000 6 N 7.610300 7.063266 4.029566 4.811328 4.098199 7 N 5.594295 6.051189 4.021072 2.741111 1.921186 8 N 5.649275 6.220534 2.980212 2.945633 2.502408 9 N 2.566571 5.585423 5.343857 4.209703 5.164947 10 N 9.358095 11.606250 12.257062 11.762685 12.730267 11 C 6.846089 6.571246 4.474798 4.009965 3.148703 12 C 6.916773 6.823896 3.006792 4.244671 3.749801 13 C 4.691873 6.152589 2.793245 2.416559 2.486752 14 C 3.363174 4.919032 2.995010 1.377024 1.906901 15 C 3.710372 3.695955 2.425914 2.486926 2.940149 16 C 3.594110 2.338214 3.601272 2.814993 3.169634 17 C 4.681136 1.341160 3.988823 4.145163 4.401933 18 C 5.583328 2.407081 3.564180 5.056475 5.353079 19 C 5.787598 3.575693 2.343608 4.861802 5.129456 20 C 5.116866 4.062777 1.351119 3.806196 4.069376 21 C 2.869497 4.858660 3.274283 2.401523 3.209157 22 C 1.742964 4.996436 4.690454 2.912734 3.870936 23 C 1.715138 5.974052 7.076115 4.522455 5.441028 24 C 2.543880 6.103682 6.663509 4.951391 5.917074 25 C 3.990660 7.098200 7.705538 6.407428 7.375273 26 C 4.709115 8.058995 9.050670 7.373493 8.331934 27 C 6.084174 9.113275 10.087333 8.707562 9.671478 28 C 6.769670 9.319519 9.961091 9.179272 10.147447 29 C 6.299603 8.512347 8.761863 8.431273 9.386566 30 C 4.982640 7.374412 7.552796 7.046335 8.000669 31 C 8.201105 10.566855 11.214938 10.607691 11.575563 32 H 7.357313 6.851223 5.439657 4.589393 3.644419 33 H 7.422568 7.292210 2.746000 4.936100 4.594120 34 H 3.026974 2.593215 4.474835 2.434879 2.788845 35 H 6.186122 2.682913 4.493113 6.019481 6.368923 36 H 3.735965 5.600749 3.074809 3.328691 4.060503 37 H 2.447357 6.567898 8.110753 5.294500 6.158316 38 H 4.436750 8.158465 9.399867 7.228367 8.158724 39 H 6.782927 9.924604 11.107594 9.500477 10.454160 40 H 7.123287 8.925224 8.891495 9.047893 9.983063 41 H 4.915622 6.880175 6.616072 6.597009 7.520502 42 H 5.281404 6.500108 2.262439 3.352330 3.520841 43 H 4.705970 6.982973 3.837478 2.603226 2.706333 6 7 8 9 10 6 N 0.000000 7 N 2.252861 0.000000 8 N 2.187335 1.354725 0.000000 9 N 8.193115 6.625930 6.152859 0.000000 10 N 15.693251 14.242250 13.681143 7.618026 0.000000 11 C 1.354117 1.321324 2.090169 7.821931 15.424069 12 C 1.321297 2.200133 1.341603 7.202027 14.610223 13 C 3.610174 2.432209 1.452575 4.906306 12.358958 14 C 4.482958 2.876422 2.439959 3.780532 11.382293 15 C 4.941114 3.756626 3.294871 3.593181 10.951835 16 C 5.568406 4.251292 4.219079 4.002751 11.078171 17 C 6.191456 5.232394 5.174135 4.760075 11.242187 18 C 6.484523 5.913633 5.553517 4.992417 11.045322 19 C 5.723452 5.400805 4.775241 4.964828 11.291761 20 C 4.792416 4.294997 3.551291 4.490823 11.405470 21 C 5.790035 4.342183 3.767401 2.407427 9.951373 22 C 7.091829 5.398520 5.049791 1.301108 8.877114 23 C 9.195620 7.255010 7.183383 2.306094 7.771034 24 C 9.308332 7.569646 7.258452 1.376636 6.866956 25 C 10.636915 8.983212 8.586850 2.458323 5.391331 26 C 11.812990 10.040191 9.744049 3.736340 4.832209 27 C 13.047827 11.342781 10.980706 4.875523 3.509434 28 C 13.225640 11.695227 11.193610 5.074033 2.595330 29 C 12.193931 10.809527 10.208906 4.227091 3.511474 30 C 10.866869 9.436258 8.869492 2.843548 4.834429 31 C 14.585151 13.101853 12.564249 6.476292 1.159563 32 H 2.149399 2.100321 3.130811 8.575384 16.179206 33 H 2.148496 3.228266 2.129972 7.348390 14.530894 34 H 5.852528 4.212295 4.460754 4.126766 11.210322 35 H 7.532232 6.996750 6.633743 5.386007 10.713859 36 H 6.045086 4.890402 4.045902 2.564183 9.715919 37 H 10.054742 8.032453 8.076548 3.348605 7.733899 38 H 11.852912 9.950635 9.785870 4.090263 5.633897 39 H 13.957040 12.179300 11.879627 5.838735 3.489486 40 H 12.512890 11.286677 10.589100 4.860445 3.493013 41 H 10.091034 8.812206 8.149546 2.474320 5.652045 42 H 3.932232 3.306801 2.067198 4.960442 12.152081 43 H 4.154943 2.790086 2.084567 5.113618 12.451440 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480342 2.538729 0.000000 14 C 4.060817 3.615613 1.517732 0.000000 15 C 4.681850 4.131607 2.686961 1.564591 0.000000 16 C 5.077814 5.052555 3.896773 2.591147 1.482955 17 C 5.836155 5.771552 4.998273 3.828771 2.454962 18 C 6.425301 5.926118 5.313560 4.369465 2.813819 19 C 5.884796 5.003827 4.510200 3.881141 2.424727 20 C 4.918002 3.924916 3.181533 2.682992 1.472790 21 C 5.489369 4.801859 2.599156 1.471909 1.581488 22 C 6.617941 6.182823 3.884370 2.622851 2.681228 23 C 8.507582 8.410329 6.087603 4.796174 4.887157 24 C 8.803450 8.386713 6.042106 4.837583 4.724320 25 C 10.204020 9.658362 7.322141 6.191092 5.954623 26 C 11.289097 10.874218 8.488304 7.335771 7.193639 27 C 12.581456 12.067368 9.695459 8.585979 8.361946 28 C 12.893213 12.179321 9.887184 8.853074 8.485697 29 C 11.962895 11.113534 8.911893 7.937471 7.471501 30 C 10.598368 9.810213 7.585632 6.568566 6.140768 31 C 14.290365 13.516436 11.247619 10.248097 9.841661 32 H 1.080138 3.134247 4.462509 4.878382 5.454748 33 H 3.148375 1.079562 2.878856 4.062284 4.430203 34 H 5.124403 5.452112 4.160408 2.760531 2.221778 35 H 7.493543 6.979427 6.341503 5.358488 3.797320 36 H 5.965620 4.905615 2.759030 2.181999 2.211436 37 H 9.279677 9.333743 7.032233 5.738100 5.863478 38 H 11.218065 10.984477 8.576502 7.390487 7.388042 39 H 13.433168 13.002968 10.602697 9.479156 9.311317 40 H 12.390446 11.395988 9.304451 8.417430 7.853840 41 H 9.922469 9.004665 6.886820 5.943942 5.411277 42 H 4.143975 2.666196 1.086727 2.175073 2.895055 43 H 3.901609 3.177446 1.093324 2.121514 3.554839 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452150 0.000000 19 C 2.761744 2.373261 1.346593 0.000000 20 C 2.442127 2.733845 2.354758 1.332494 0.000000 21 C 2.640444 3.725272 4.037614 3.619191 2.644907 22 C 3.104448 4.126657 4.620514 4.559277 3.864349 23 C 4.749741 5.577240 6.283815 6.593586 6.128680 24 C 4.828585 5.531244 5.926141 6.116867 5.737505 25 C 6.068863 6.585831 6.784458 7.001829 6.783406 26 C 7.182605 7.699563 8.008405 8.321898 8.109902 27 C 8.373246 8.778657 8.950980 9.268106 9.157076 28 C 8.608999 8.897274 8.840828 9.080446 9.074378 29 C 7.713217 7.961999 7.756721 7.894242 7.917192 30 C 6.403831 6.757099 6.652726 6.765711 6.685275 31 C 9.966955 10.179371 10.037126 10.281405 10.348254 32 H 5.613263 6.302859 7.021096 6.631292 5.766119 33 H 5.521233 6.145653 6.051287 4.956051 3.929588 34 H 1.082010 2.111355 3.399437 3.843456 3.429400 35 H 3.304121 2.190798 1.088143 2.158567 3.326618 36 H 3.480132 4.377459 4.349903 3.676546 2.713133 37 H 5.576306 6.348193 7.142779 7.558688 7.137748 38 H 7.278239 7.885768 8.377423 8.742591 8.450974 39 H 9.257410 9.672495 9.916247 10.283617 10.164962 40 H 8.175744 8.322814 7.930957 7.993879 8.109367 41 H 5.812437 6.128252 5.869705 5.857747 5.795255 42 H 4.299122 5.240871 5.257935 4.248727 2.947533 43 H 4.684618 5.885944 6.293352 5.539521 4.213463 21 22 23 24 25 21 C 0.000000 22 C 1.476980 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611488 2.217113 1.367248 0.000000 25 C 4.862027 3.587941 2.540542 1.475791 0.000000 26 C 6.092763 4.721748 3.032152 2.508935 1.400089 27 C 7.277187 5.973753 4.413336 3.780067 2.421860 28 C 7.448060 6.309130 5.212714 4.271647 2.796002 29 C 6.485980 5.518660 4.950505 3.764364 2.421356 30 C 5.126642 4.133742 3.767915 2.485200 1.399609 31 C 8.826254 7.727455 6.624512 5.707398 4.231768 32 H 6.316479 7.332818 9.050959 9.468563 10.898721 33 H 5.016069 6.466437 8.799989 8.614050 9.790224 34 H 2.971211 3.096384 4.332380 4.714727 6.047589 35 H 4.850368 5.234620 6.645086 6.196200 6.860633 36 H 1.085227 2.126335 4.476437 3.904949 4.939089 37 H 4.931833 3.482611 1.080049 2.210053 2.943450 38 H 6.288688 4.841549 2.741221 2.737985 2.161549 39 H 8.219749 6.866715 5.076359 4.654756 3.404988 40 H 6.946436 6.154462 5.889952 4.632262 3.404487 41 H 4.473644 3.736777 4.030954 2.675085 2.145756 42 H 2.759261 4.155367 6.491047 6.216745 7.364365 43 H 3.070920 4.102889 6.084185 6.130034 7.410182 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722436 32 H 11.925186 13.244523 13.626096 12.746468 11.371681 33 H 11.060880 12.185005 12.180655 11.044774 9.797008 34 H 7.017578 8.281301 8.690320 7.937529 6.609315 35 H 8.038096 8.858567 8.655634 7.581581 6.610385 36 H 6.244464 7.311370 7.309773 6.235534 4.948758 37 H 2.926234 4.256592 5.285914 5.303289 4.303240 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147729 1.084041 2.155562 3.405000 3.871142 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609041 9.727018 9.768421 8.695804 7.430433 43 H 8.481508 9.702623 9.978587 9.090965 7.778201 31 32 33 34 35 31 C 0.000000 32 H 15.036647 0.000000 33 H 13.469558 4.163366 0.000000 34 H 10.079635 5.524259 6.068581 0.000000 35 H 9.762478 8.060147 7.049592 4.189893 0.000000 36 H 8.627201 6.889807 4.887936 3.980461 5.092393 37 H 6.626447 9.743838 9.777992 5.032202 7.444314 38 H 4.584406 11.783617 11.266224 6.952980 8.479334 39 H 2.673774 14.058533 13.157784 9.085199 9.811473 40 H 2.675435 13.216624 11.232044 8.522236 7.679737 41 H 4.599264 10.741092 8.923814 6.170433 5.859572 42 H 11.075199 5.193273 2.573654 4.776637 6.230772 43 H 11.339760 4.807822 3.535378 4.763004 7.301805 36 37 38 39 40 36 H 0.000000 37 H 5.549444 0.000000 38 H 6.585229 2.284096 0.000000 39 H 8.302931 4.712422 2.456399 0.000000 40 H 6.564853 6.320959 4.954605 4.299223 0.000000 41 H 4.165120 4.771872 4.293354 4.954500 2.479074 42 H 2.498138 7.499383 8.825830 10.684677 8.971272 43 H 3.209678 6.966413 8.491420 10.557149 9.544202 41 42 43 41 H 0.000000 42 H 6.631348 0.000000 43 H 7.174266 1.778603 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): 0.3240894 0.0641936 0.0618321 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 2862.2145443257 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 = 2862.1804520783 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000054 -0.000038 0.000027 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2681 595. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 904. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 1272 227. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001107 -0.000000173 -0.000000046 2 9 -0.000000434 -0.000001891 -0.000000039 3 9 -0.000001165 0.000000721 0.000000025 4 8 0.000000882 0.000000535 0.000000194 5 1 0.000001177 0.000000389 -0.000000121 6 7 0.000000129 0.000001231 -0.000000083 7 7 0.000000766 0.000000841 0.000000283 8 7 0.000000260 0.000000976 -0.000000103 9 7 0.000000035 -0.000000087 0.000000126 10 7 -0.000000747 -0.000001046 -0.000000046 11 6 0.000000646 0.000001416 0.000000155 12 6 -0.000000531 0.000001651 -0.000000050 13 6 0.000000009 0.000001307 -0.000000050 14 6 0.000000699 0.000000725 -0.000000213 15 6 -0.000000733 0.000000136 -0.000000079 16 6 0.000000046 -0.000000780 0.000000044 17 6 -0.000000271 -0.000000766 0.000000093 18 6 -0.000001426 -0.000001575 -0.000000129 19 6 -0.000001184 0.000000095 -0.000000123 20 6 -0.000000710 0.000000023 -0.000000085 21 6 0.000000018 0.000000238 0.000000171 22 6 0.000000370 -0.000000053 0.000000058 23 6 0.000001126 -0.000000414 0.000000068 24 6 0.000000549 -0.000000180 -0.000000022 25 6 0.000000165 -0.000000418 0.000000059 26 6 0.000000722 -0.000000653 0.000000006 27 6 0.000000377 -0.000000717 0.000000056 28 6 -0.000000286 -0.000000766 -0.000000027 29 6 -0.000000813 -0.000000639 0.000000070 30 6 -0.000000586 -0.000000536 -0.000000133 31 6 -0.000000707 -0.000000905 0.000000039 32 1 0.000000968 0.000000823 0.000000037 33 1 -0.000000701 0.000001892 -0.000000135 34 1 0.000000513 -0.000000752 0.000000107 35 1 -0.000001518 -0.000001332 -0.000000122 36 1 -0.000000329 0.000000865 -0.000000100 37 1 0.000001469 -0.000000831 0.000000132 38 1 0.000001205 -0.000000859 0.000000075 39 1 0.000000710 -0.000001053 0.000000132 40 1 -0.000001309 -0.000000438 -0.000000067 41 1 -0.000000810 -0.000000197 -0.000000109 42 1 -0.000000324 0.000001603 -0.000000069 43 1 0.000000634 0.000001594 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001892 RMS 0.000000714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000096 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 26 38 DE= 9.28D-11 DEPred=-4.17D-11 R=-2.22D+00 Trust test=-2.22D+00 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00191 0.00242 0.00372 0.00942 0.00969 Eigenvalues --- 0.01284 0.01493 0.01567 0.01635 0.01814 Eigenvalues --- 0.01856 0.01892 0.01943 0.02050 0.02093 Eigenvalues --- 0.02111 0.02147 0.02153 0.02177 0.02193 Eigenvalues --- 0.02213 0.02220 0.02245 0.02271 0.02398 Eigenvalues --- 0.02418 0.02518 0.02535 0.02611 0.02815 Eigenvalues --- 0.03227 0.03587 0.04182 0.05185 0.05347 Eigenvalues --- 0.05632 0.05823 0.06406 0.06864 0.07227 Eigenvalues --- 0.07816 0.08113 0.09218 0.10411 0.12260 Eigenvalues --- 0.12819 0.13875 0.15705 0.15864 0.15920 Eigenvalues --- 0.15995 0.16003 0.16009 0.16024 0.16095 Eigenvalues --- 0.16395 0.17407 0.18304 0.19732 0.20845 Eigenvalues --- 0.21972 0.22391 0.22880 0.22904 0.23819 Eigenvalues --- 0.24038 0.24375 0.24541 0.24905 0.24981 Eigenvalues --- 0.25056 0.25306 0.25914 0.26228 0.27573 Eigenvalues --- 0.29513 0.29966 0.30871 0.31190 0.32593 Eigenvalues --- 0.33038 0.33388 0.34358 0.34723 0.34959 Eigenvalues --- 0.35004 0.35176 0.35268 0.35312 0.35398 Eigenvalues --- 0.35424 0.35493 0.35589 0.35803 0.36031 Eigenvalues --- 0.36082 0.36334 0.36452 0.40406 0.42004 Eigenvalues --- 0.42530 0.42590 0.44207 0.45824 0.46272 Eigenvalues --- 0.46608 0.47643 0.48115 0.48832 0.50015 Eigenvalues --- 0.50488 0.51109 0.51677 0.52657 0.53729 Eigenvalues --- 0.53929 0.56673 0.57599 0.58184 0.60904 Eigenvalues --- 0.64411 0.68042 1.28373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.22519133D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47177 0.52823 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 -0.00000 -0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55324 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 -0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 -0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 -0.00000 0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 -0.00000 -0.00000 2.74497 R13 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0.00100 0.00000 -0.00000 0.00000 0.00000 0.00100 D110 -3.14138 0.00000 0.00000 -0.00000 0.00000 -3.14138 D111 -3.13890 -0.00000 -0.00000 0.00000 0.00000 -3.13890 D112 0.00191 0.00000 0.00000 -0.00000 0.00000 0.00191 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 0.000022 0.000004 NO Predicted change in Energy=-3.824611D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.676010 5.266836 7.282255 2 9 0 -1.112109 8.030622 3.892272 3 9 0 3.895933 9.709992 3.958766 4 8 0 3.114758 5.646225 4.846704 5 1 0 3.306533 5.419899 3.914980 6 7 0 5.274072 7.430757 0.934975 7 7 0 4.410468 6.014537 2.459408 8 7 0 4.980431 7.078953 3.073769 9 7 0 2.050534 7.512670 8.466844 10 7 0 -0.484229 9.387405 15.401875 11 6 0 4.610197 6.276205 1.179745 12 6 0 5.484034 7.909617 2.148414 13 6 0 4.949463 7.185138 4.522127 14 6 0 3.544692 6.939799 5.041682 15 6 0 2.434327 8.036706 4.932862 16 6 0 1.071799 7.565204 4.585943 17 6 0 0.122055 8.444064 4.215722 18 6 0 0.362458 9.864353 4.399343 19 6 0 1.650044 10.255204 4.347639 20 6 0 2.671541 9.404770 4.441702 21 6 0 3.085524 7.562547 6.293825 22 6 0 2.306339 6.890280 7.353257 23 6 0 1.026441 5.483193 8.854817 24 6 0 1.324903 6.728184 9.334696 25 6 0 0.937759 7.281964 10.646719 26 6 0 0.400392 6.469927 11.652741 27 6 0 0.030947 7.006657 12.875463 28 6 0 0.201087 8.375263 13.112411 29 6 0 0.743899 9.195434 12.117778 30 6 0 1.108005 8.648376 10.897396 31 6 0 -0.177963 8.935570 14.378825 32 1 0 4.264278 5.609208 0.403760 33 1 0 5.980247 8.834812 2.399891 34 1 0 0.846368 6.508845 4.649450 35 1 0 -0.458738 10.489147 4.744778 36 1 0 3.720737 8.339999 6.705882 37 1 0 0.459431 4.694655 9.327274 38 1 0 0.277588 5.404645 11.490602 39 1 0 -0.383068 6.371225 13.650037 40 1 0 0.876359 10.255209 12.303997 41 1 0 1.529303 9.276662 10.121815 42 1 0 5.323236 8.167788 4.797206 43 1 0 5.598911 6.417453 4.951353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186916 0.000000 3 F 5.976226 5.282536 0.000000 4 O 2.854092 4.945977 4.232360 0.000000 5 H 3.744406 5.132327 4.330613 0.977809 0.000000 6 N 7.610294 7.063197 4.029577 4.811321 4.098193 7 N 5.594299 6.051162 4.021096 2.741113 1.921186 8 N 5.649276 6.220504 2.980222 2.945631 2.502405 9 N 2.566571 5.585453 5.343827 4.209703 5.164948 10 N 9.358095 11.606294 12.257024 11.762686 12.730269 11 C 6.846087 6.571192 4.474821 4.009962 3.148700 12 C 6.916766 6.823839 3.006791 4.244665 3.749794 13 C 4.691875 6.152578 2.793240 2.416558 2.486748 14 C 3.363175 4.919028 2.995004 1.377024 1.906901 15 C 3.710373 3.695953 2.425911 2.486927 2.940154 16 C 3.594115 2.338214 3.601278 2.814988 3.169631 17 C 4.681151 1.341161 3.988830 4.145155 4.401922 18 C 5.583347 2.407080 3.564181 5.056470 5.353070 19 C 5.787613 3.575697 2.343607 4.861805 5.129456 20 C 5.116866 4.062778 1.351119 3.806196 4.069379 21 C 2.869497 4.858670 3.274262 2.401521 3.209157 22 C 1.742964 4.996457 4.690433 2.912734 3.870937 23 C 1.715139 5.974081 7.076096 4.522457 5.441031 24 C 2.543880 6.103716 6.663482 4.951392 5.917075 25 C 3.990660 7.098239 7.705507 6.407429 7.375275 26 C 4.709116 8.059051 9.050640 7.373494 8.331936 27 C 6.084175 9.113331 10.087301 8.707562 9.671480 28 C 6.769670 9.319561 9.961055 9.179272 10.147448 29 C 6.299602 8.512373 8.761825 8.431274 9.386567 30 C 4.982639 7.374435 7.552759 7.046336 8.000671 31 C 8.201105 10.566898 11.214900 10.607692 11.575564 32 H 7.357312 6.851168 5.439685 4.589391 3.644417 33 H 7.422559 7.292149 2.745978 4.936092 4.594113 34 H 3.026971 2.593214 4.474845 2.434874 2.788845 35 H 6.186151 2.682909 4.493112 6.019481 6.368917 36 H 3.735966 5.600760 3.074773 3.328689 4.060503 37 H 2.447357 6.567927 8.110736 5.294502 6.158319 38 H 4.436751 8.158531 9.399840 7.228366 8.158725 39 H 6.782928 9.924669 11.107563 9.500478 10.454162 40 H 7.123286 8.925240 8.891455 9.047894 9.983064 41 H 4.915621 6.880180 6.616033 6.597010 7.520503 42 H 5.281406 6.500106 2.262426 3.352329 3.520839 43 H 4.705973 6.982962 3.837470 2.603222 2.706322 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354725 0.000000 9 N 8.193104 6.625932 6.152858 0.000000 10 N 15.693237 14.242253 13.681142 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821926 15.424063 12 C 1.321297 2.200134 1.341603 7.202016 14.610210 13 C 3.610174 2.432208 1.452574 4.906308 12.358961 14 C 4.482950 2.876425 2.439957 3.780532 11.382292 15 C 4.941096 3.756631 3.294869 3.593179 10.951831 16 C 5.568370 4.251286 4.219066 4.002758 11.078178 17 C 6.191395 5.232373 5.174109 4.760101 11.242219 18 C 6.484457 5.913613 5.553492 4.992452 11.045364 19 C 5.723404 5.400798 4.775227 4.964850 11.291782 20 C 4.792393 4.295002 3.551287 4.490819 11.405463 21 C 5.790025 4.342185 3.767399 2.407426 9.951373 22 C 7.091819 5.398523 5.049790 1.301108 8.877114 23 C 9.195612 7.255014 7.183384 2.306094 7.771034 24 C 9.308321 7.569649 7.258452 1.376635 6.866956 25 C 10.636903 8.983215 8.586849 2.458322 5.391330 26 C 11.812978 10.040193 9.744046 3.736338 4.832209 27 C 13.047815 11.342783 10.980702 4.875521 3.509434 28 C 13.225627 11.695230 11.193609 5.074034 2.595330 29 C 12.193918 10.809531 10.208907 4.227093 3.511473 30 C 10.866856 9.436262 8.869494 2.843550 4.834429 31 C 14.585138 13.101856 12.564248 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575380 16.179201 33 H 2.148496 3.228266 2.129973 7.348375 14.530877 34 H 5.852504 4.212295 4.460747 4.126764 11.210319 35 H 7.532161 6.996729 6.633721 5.386059 10.713926 36 H 6.045076 4.890404 4.045901 2.564183 9.715919 37 H 10.054735 8.032457 8.076549 3.348605 7.733898 38 H 11.852900 9.950635 9.785863 4.090259 5.633898 39 H 13.957028 12.179301 11.879622 5.838733 3.489487 40 H 12.512876 11.286681 10.589104 4.860448 3.493012 41 H 10.091020 8.812211 8.149550 2.474324 5.652045 42 H 3.932233 3.306802 2.067198 4.960444 12.152083 43 H 4.154948 2.790077 2.084567 5.113625 12.451451 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060814 3.615604 1.517732 0.000000 15 C 4.681844 4.131587 2.686966 1.564595 0.000000 16 C 5.077791 5.052523 3.896769 2.591145 1.482953 17 C 5.836111 5.771500 4.998265 3.828769 2.454961 18 C 6.425255 5.926062 5.313557 4.369466 2.813819 19 C 5.884767 5.003783 4.510202 3.881147 2.424731 20 C 4.917994 3.924891 3.181535 2.682993 1.472790 21 C 5.489364 4.801847 2.599158 1.471908 1.581488 22 C 6.617937 6.182813 3.884372 2.622851 2.681228 23 C 8.507579 8.410321 6.087605 4.796174 4.887157 24 C 8.803446 8.386703 6.042108 4.837583 4.724319 25 C 10.204016 9.658351 7.322143 6.191091 5.954621 26 C 11.289093 10.874206 8.488300 7.335769 7.193640 27 C 12.581451 12.067356 9.695457 8.585977 8.361947 28 C 12.893208 12.179309 9.887187 8.853074 8.485694 29 C 11.962889 11.113524 8.911901 7.937472 7.471494 30 C 10.598363 9.810203 7.585640 6.568567 6.140761 31 C 14.290360 13.516424 11.247622 10.248097 9.841658 32 H 1.080138 3.134247 4.462508 4.878381 5.454744 33 H 3.148375 1.079562 2.878857 4.062273 4.430177 34 H 5.124390 5.452090 4.160406 2.760529 2.221777 35 H 7.493493 6.979371 6.341505 5.358496 3.797323 36 H 5.965616 4.905605 2.759033 2.181997 2.211434 37 H 9.279676 9.333737 7.032236 5.738101 5.863478 38 H 11.218061 10.984463 8.576493 7.390483 7.388046 39 H 13.433164 13.002955 10.602692 9.479153 9.311319 40 H 12.390440 11.395979 9.304463 8.417432 7.853831 41 H 9.922463 9.004656 6.886834 5.943944 5.411266 42 H 4.143975 2.666197 1.086726 2.175073 2.895062 43 H 3.901606 3.177454 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413311 1.452148 0.000000 19 C 2.761750 2.373265 1.346594 0.000000 20 C 2.442127 2.733845 2.354756 1.332495 0.000000 21 C 2.640447 3.725283 4.037631 3.619206 2.644906 22 C 3.104454 4.126677 4.620540 4.559296 3.864348 23 C 4.749749 5.577264 6.283843 6.593606 6.128679 24 C 4.828594 5.531273 5.926176 6.116889 5.737502 25 C 6.068871 6.585861 6.784498 7.001851 6.783402 26 C 7.182621 7.699606 8.008455 8.321928 8.109902 27 C 8.373261 8.778699 8.951030 9.268135 9.157074 28 C 8.609006 8.897306 8.840870 9.080468 9.074372 29 C 7.713217 7.962018 7.756752 7.894256 7.917182 30 C 6.403829 6.757116 6.652754 6.765725 6.685265 31 C 9.966962 10.179403 10.037168 10.281427 10.348248 32 H 5.613243 6.302815 7.021050 6.631265 5.766115 33 H 5.521195 6.145596 6.051225 4.955996 3.929552 34 H 1.082010 2.111355 3.399435 3.843461 3.429402 35 H 3.304121 2.190795 1.088143 2.158567 3.326616 36 H 3.480133 4.377470 4.349922 3.676560 2.713128 37 H 5.576313 6.348216 7.142807 7.558706 7.137747 38 H 7.278262 7.885818 8.377479 8.742625 8.450976 39 H 9.257430 9.672543 9.916304 10.283650 10.164962 40 H 8.175738 8.322825 7.930978 7.993887 8.109353 41 H 5.812425 6.128255 5.869719 5.857751 5.795240 42 H 4.299123 5.240872 5.257942 4.248736 2.947540 43 H 4.684614 5.885938 6.293352 5.539527 4.213467 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862027 3.587941 2.540542 1.475791 0.000000 26 C 6.092761 4.721747 3.032154 2.508934 1.400089 27 C 7.277185 5.973752 4.413337 3.780067 2.421860 28 C 7.448060 6.309130 5.212714 4.271647 2.796002 29 C 6.485981 5.518661 4.950503 3.764364 2.421356 30 C 5.126644 4.133743 3.767913 2.485200 1.399609 31 C 8.826254 7.727456 6.624512 5.707398 4.231768 32 H 6.316475 7.332815 9.050958 9.468561 10.898718 33 H 5.016054 6.466424 8.799978 8.614036 9.790209 34 H 2.971208 3.096382 4.332379 4.714725 6.047587 35 H 4.850395 5.234659 6.645130 6.196254 6.860695 36 H 1.085227 2.126335 4.476437 3.904949 4.939088 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288683 4.841546 2.741225 2.737984 2.161548 39 H 8.219746 6.866714 5.076361 4.654756 3.404988 40 H 6.946439 6.154464 5.889950 4.632262 3.404487 41 H 4.473648 3.736780 4.030951 2.675085 2.145756 42 H 2.759265 4.155369 6.491049 6.216747 7.364367 43 H 3.070926 4.102894 6.084190 6.130040 7.410190 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786153 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925184 13.244521 13.626092 12.746462 11.371676 33 H 11.060863 12.184988 12.180639 11.044759 9.796994 34 H 7.017585 8.281306 8.690318 7.937518 6.609303 35 H 8.038171 8.858644 8.655701 7.581633 6.610434 36 H 6.244459 7.311366 7.309773 6.235539 4.948763 37 H 2.926238 4.256594 5.285913 5.303286 4.303236 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609035 9.727014 9.768424 8.695813 7.430442 43 H 8.481507 9.702624 9.978597 9.090983 7.778219 31 32 33 34 35 31 C 0.000000 32 H 15.036642 0.000000 33 H 13.469541 4.163366 0.000000 34 H 10.079632 5.524250 6.068554 0.000000 35 H 9.762546 8.060094 7.049528 4.189892 0.000000 36 H 8.627201 6.889804 4.887923 3.980457 5.092423 37 H 6.626446 9.743838 9.777983 5.032201 7.444356 38 H 4.584407 11.783616 11.266205 6.952995 8.479415 39 H 2.673774 14.058532 13.157766 9.085209 9.811556 40 H 2.675435 13.216617 11.232031 8.522221 7.679779 41 H 4.599264 10.741085 8.923802 6.170413 5.859604 42 H 11.075202 5.193273 2.573655 4.776638 6.230785 43 H 11.339771 4.807817 3.535392 4.762999 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585219 2.284106 0.000000 39 H 8.302925 4.712426 2.456400 0.000000 40 H 6.564861 6.320955 4.954605 4.299223 0.000000 41 H 4.165131 4.771866 4.293353 4.954500 2.479074 42 H 2.498141 7.499385 8.825819 10.684669 8.971285 43 H 3.209688 6.966418 8.491410 10.557145 9.544226 41 42 43 41 H 0.000000 42 H 6.631365 0.000000 43 H 7.174292 1.778603 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): 0.3240894 0.0641936 0.0618321 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 2862.2146275559 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 = 2862.1805353042 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000017 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2158 1806. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2245 2154. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001225 -0.000000156 0.000000110 2 9 -0.000000295 -0.000001769 0.000000009 3 9 -0.000001153 0.000000706 -0.000000191 4 8 0.000000973 0.000000424 0.000000011 5 1 0.000001083 0.000000468 0.000000076 6 7 0.000000164 0.000001182 0.000000218 7 7 0.000000507 0.000000809 -0.000000008 8 7 0.000000256 0.000001388 0.000000082 9 7 0.000000106 0.000000014 -0.000000119 10 7 -0.000000766 -0.000001091 -0.000000122 11 6 0.000000674 0.000001176 -0.000000110 12 6 -0.000000235 0.000001670 -0.000000360 13 6 0.000000019 0.000001334 0.000000193 14 6 0.000000169 0.000000823 -0.000000022 15 6 -0.000000004 -0.000000101 0.000000044 16 6 -0.000000085 -0.000000643 -0.000000074 17 6 -0.000000440 -0.000001310 0.000000041 18 6 -0.000001084 -0.000000675 -0.000000059 19 6 -0.000001578 -0.000000622 -0.000000001 20 6 -0.000000863 0.000000277 -0.000000114 21 6 0.000000055 0.000000483 0.000000021 22 6 0.000000417 0.000000154 -0.000000057 23 6 0.000001034 -0.000000575 0.000000101 24 6 0.000000442 -0.000000369 0.000000102 25 6 0.000000166 -0.000000503 0.000000041 26 6 0.000000628 -0.000000751 0.000000040 27 6 0.000000286 -0.000001101 -0.000000044 28 6 -0.000000266 -0.000000802 -0.000000129 29 6 -0.000000603 -0.000000433 -0.000000203 30 6 -0.000000501 -0.000000370 -0.000000066 31 6 -0.000000763 -0.000000720 0.000000408 32 1 0.000000952 0.000000827 0.000000108 33 1 -0.000000695 0.000001769 -0.000000057 34 1 0.000000540 -0.000000767 0.000000032 35 1 -0.000001492 -0.000001458 -0.000000026 36 1 -0.000000416 0.000000707 -0.000000061 37 1 0.000001495 -0.000000775 0.000000151 38 1 0.000001136 -0.000000773 0.000000080 39 1 0.000000640 -0.000001043 0.000000104 40 1 -0.000001255 -0.000000433 -0.000000034 41 1 -0.000000774 -0.000000219 -0.000000026 42 1 -0.000000319 0.000001571 -0.000000079 43 1 0.000000620 0.000001676 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001769 RMS 0.000000703 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 0.000000088 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 26 39 DE= -5.64D-11 DEPred=-3.82D-11 R= 1.47D+00 Trust test= 1.47D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00138 0.00211 0.00350 0.00920 0.01087 Eigenvalues --- 0.01284 0.01505 0.01574 0.01683 0.01811 Eigenvalues --- 0.01855 0.01883 0.01945 0.02047 0.02096 Eigenvalues --- 0.02108 0.02152 0.02153 0.02172 0.02198 Eigenvalues --- 0.02213 0.02224 0.02252 0.02268 0.02380 Eigenvalues --- 0.02425 0.02520 0.02537 0.02611 0.02806 Eigenvalues --- 0.03282 0.03587 0.04384 0.05202 0.05367 Eigenvalues --- 0.05797 0.05892 0.06389 0.06881 0.07329 Eigenvalues --- 0.07874 0.08118 0.09238 0.10543 0.12345 Eigenvalues --- 0.12812 0.14102 0.15648 0.15862 0.15922 Eigenvalues --- 0.15994 0.16004 0.16010 0.16029 0.16118 Eigenvalues --- 0.16390 0.17416 0.18277 0.20192 0.20856 Eigenvalues --- 0.21985 0.22471 0.22894 0.22938 0.23811 Eigenvalues --- 0.24048 0.24404 0.24462 0.24893 0.24987 Eigenvalues --- 0.25161 0.25530 0.25911 0.26641 0.27571 Eigenvalues --- 0.29460 0.29996 0.30637 0.31248 0.32532 Eigenvalues --- 0.33101 0.33440 0.34385 0.34697 0.34947 Eigenvalues --- 0.35003 0.35183 0.35264 0.35305 0.35398 Eigenvalues --- 0.35424 0.35500 0.35594 0.35817 0.36030 Eigenvalues --- 0.36060 0.36361 0.36527 0.40230 0.42186 Eigenvalues --- 0.42522 0.42913 0.43909 0.45819 0.46223 Eigenvalues --- 0.46616 0.47635 0.48232 0.48731 0.50199 Eigenvalues --- 0.50517 0.51102 0.51321 0.52655 0.53766 Eigenvalues --- 0.53953 0.56712 0.57611 0.58307 0.60806 Eigenvalues --- 0.64451 0.68631 1.28479 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.49212488D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53277 0.46723 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 -0.00000 0.00000 3.29373 R2 3.24114 0.00000 -0.00000 0.00000 -0.00000 3.24114 R3 2.53443 0.00000 -0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 -0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 -0.00000 -0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 0.00000 2.55891 R8 2.49689 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 0.00000 -0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 0.00000 -0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 -0.00000 0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 -0.00000 0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 0.00000 2.19126 R16 2.04117 -0.00000 -0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 -0.00000 -0.00000 -0.00000 -0.00001 2.95665 R22 2.78150 -0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80237 0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 -0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 -0.00000 -0.00000 0.00000 0.00000 2.98858 R26 2.54340 -0.00000 -0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 -0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54469 -0.00000 -0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 -0.00000 -0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 0.00000 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-0.00000 -0.00000 -0.00186 D109 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 0.00000 -0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 -0.00000 0.00000 0.00000 0.00191 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 0.000027 0.000004 NO Predicted change in Energy=-3.795462D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675977 5.266854 7.282240 2 9 0 -1.112125 8.030610 3.892265 3 9 0 3.895905 9.709995 3.958727 4 8 0 3.114760 5.646231 4.846705 5 1 0 3.306548 5.419899 3.914985 6 7 0 5.274109 7.430737 0.934985 7 7 0 4.410500 6.014526 2.459423 8 7 0 4.980443 7.078956 3.073779 9 7 0 2.050522 7.512678 8.466839 10 7 0 -0.484180 9.387387 15.401900 11 6 0 4.610243 6.276181 1.179760 12 6 0 5.484049 7.909614 2.148421 13 6 0 4.949458 7.185157 4.522135 14 6 0 3.544684 6.939809 5.041679 15 6 0 2.434314 8.036706 4.932846 16 6 0 1.071788 7.565198 4.585926 17 6 0 0.122037 8.444055 4.215715 18 6 0 0.362435 9.864346 4.399343 19 6 0 1.650019 10.255199 4.347632 20 6 0 2.671522 9.404771 4.441683 21 6 0 3.085505 7.562559 6.293817 22 6 0 2.306319 6.890292 7.353248 23 6 0 1.026413 5.483207 8.854804 24 6 0 1.324888 6.728193 9.334689 25 6 0 0.937755 7.281967 10.646717 26 6 0 0.400372 6.469931 11.652732 27 6 0 0.030940 7.006656 12.875460 28 6 0 0.201109 8.375255 13.112422 29 6 0 0.743937 9.195426 12.117797 30 6 0 1.108028 8.648374 10.897409 31 6 0 -0.177926 8.935557 14.378843 32 1 0 4.264342 5.609170 0.403779 33 1 0 5.980250 8.834817 2.399893 34 1 0 0.846365 6.508837 4.649424 35 1 0 -0.458761 10.489134 4.744789 36 1 0 3.720711 8.340016 6.705876 37 1 0 0.459399 4.694671 9.327259 38 1 0 0.277546 5.404653 11.490582 39 1 0 -0.383087 6.371224 13.650027 40 1 0 0.876420 10.255197 12.304028 41 1 0 1.529340 9.276659 10.121834 42 1 0 5.323218 8.167813 4.797208 43 1 0 5.598910 6.417483 4.951376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186886 0.000000 3 F 5.976230 5.282529 0.000000 4 O 2.854094 4.945986 4.232360 0.000000 5 H 3.744407 5.132348 4.330609 0.977809 0.000000 6 N 7.610295 7.063238 4.029576 4.811320 4.098190 7 N 5.594300 6.051199 4.021096 2.741112 1.921185 8 N 5.649278 6.220526 2.980222 2.945631 2.502403 9 N 2.566571 5.585455 5.343848 4.209703 5.164949 10 N 9.358096 11.606328 12.257056 11.762685 12.730270 11 C 6.846087 6.571240 4.474820 4.009961 3.148697 12 C 6.916769 6.823865 3.006790 4.244664 3.749792 13 C 4.691880 6.152586 2.793244 2.416559 2.486749 14 C 3.363177 4.919031 2.995008 1.377024 1.906902 15 C 3.710365 3.695954 2.425913 2.486926 2.940155 16 C 3.594098 2.338214 3.601274 2.814991 3.169641 17 C 4.681123 1.341161 3.988825 4.145161 4.401939 18 C 5.583316 2.407081 3.564180 5.056473 5.353084 19 C 5.787589 3.575695 2.343608 4.861803 5.129464 20 C 5.116857 4.062777 1.351119 3.806196 4.069382 21 C 2.869497 4.858664 3.274275 2.401522 3.209158 22 C 1.742964 4.996447 4.690446 2.912735 3.870938 23 C 1.715139 5.974060 7.076107 4.522458 5.441032 24 C 2.543880 6.103711 6.663500 4.951392 5.917076 25 C 3.990660 7.098246 7.705530 6.407428 7.375276 26 C 4.709115 8.059045 9.050662 7.373492 8.331935 27 C 6.084174 9.113335 10.087325 8.707561 9.671479 28 C 6.769670 9.319584 9.961084 9.179272 10.147449 29 C 6.299603 8.512411 8.761856 8.431274 9.386570 30 C 4.982639 7.374466 7.552788 7.046337 8.000674 31 C 8.201105 10.566928 11.214931 10.607691 11.575566 32 H 7.357312 6.851227 5.439685 4.589390 3.644415 33 H 7.422562 7.292167 2.745977 4.936092 4.594110 34 H 3.026962 2.593215 4.474838 2.434877 2.788851 35 H 6.186111 2.682912 4.493113 6.019480 6.368929 36 H 3.735968 5.600753 3.074795 3.328690 4.060503 37 H 2.447357 6.567901 8.110745 5.294504 6.158321 38 H 4.436749 8.158508 9.399858 7.228364 8.158722 39 H 6.782927 9.924665 11.107586 9.500476 10.454160 40 H 7.123287 8.925292 8.891489 9.047895 9.983068 41 H 4.915622 6.880225 6.616064 6.597011 7.520508 42 H 5.281412 6.500106 2.262432 3.352330 3.520838 43 H 4.705982 6.982971 3.837475 2.603226 2.706326 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193110 6.625934 6.152856 0.000000 10 N 15.693247 14.242254 13.681137 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821931 15.424072 12 C 1.321297 2.200134 1.341604 7.202019 14.610211 13 C 3.610174 2.432208 1.452574 4.906301 12.358945 14 C 4.482952 2.876427 2.439958 3.780531 11.382291 15 C 4.941106 3.756640 3.294873 3.593189 10.951851 16 C 5.568389 4.251305 4.219077 4.002770 11.078208 17 C 6.191433 5.232407 5.174130 4.760102 11.242246 18 C 6.484502 5.913648 5.553514 4.992445 11.045384 19 C 5.723441 5.400824 4.775243 4.964846 11.291800 20 C 4.792411 4.295016 3.551295 4.490828 11.405485 21 C 5.790030 4.342188 3.767401 2.407426 9.951372 22 C 7.091823 5.398524 5.049790 1.301108 8.877115 23 C 9.195614 7.255015 7.183384 2.306094 7.771035 24 C 9.308326 7.569650 7.258450 1.376636 6.866956 25 C 10.636910 8.983215 8.586847 2.458323 5.391331 26 C 11.812982 10.040191 9.744044 3.736339 4.832209 27 C 13.047820 11.342782 10.980699 4.875522 3.509434 28 C 13.225635 11.695230 11.193604 5.074033 2.595330 29 C 12.193928 10.809533 10.208902 4.227092 3.511474 30 C 10.866865 9.436264 8.869490 2.843549 4.834429 31 C 14.585146 13.101857 12.564243 6.476292 1.159563 32 H 2.149399 2.100321 3.130811 8.575388 16.179216 33 H 2.148496 3.228266 2.129973 7.348376 14.530876 34 H 5.852510 4.212304 4.460751 4.126784 11.210358 35 H 7.532210 6.996764 6.633741 5.386042 10.713940 36 H 6.045082 4.890407 4.045902 2.564178 9.715911 37 H 10.054737 8.032458 8.076550 3.348605 7.733899 38 H 11.852902 9.950632 9.785862 4.090261 5.633897 39 H 13.957032 12.179299 11.879619 5.838734 3.489486 40 H 12.512888 11.286685 10.589098 4.860447 3.493013 41 H 10.091032 8.812216 8.149546 2.474322 5.652045 42 H 3.932233 3.306802 2.067198 4.960437 12.152067 43 H 4.154947 2.790076 2.084567 5.113607 12.451415 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060817 3.615605 1.517732 0.000000 15 C 4.681855 4.131593 2.686963 1.564592 0.000000 16 C 5.077814 5.052534 3.896772 2.591147 1.482954 17 C 5.836154 5.771525 4.998271 3.828771 2.454961 18 C 6.425303 5.926091 5.313560 4.369465 2.813819 19 C 5.884805 5.003807 4.510201 3.881143 2.424728 20 C 4.918014 3.924902 3.181533 2.682992 1.472790 21 C 5.489369 4.801851 2.599156 1.471908 1.581489 22 C 6.617941 6.182816 3.884370 2.622852 2.681229 23 C 8.507581 8.410323 6.087605 4.796175 4.887156 24 C 8.803450 8.386705 6.042102 4.837583 4.724325 25 C 10.204022 9.658353 7.322134 6.191091 5.954632 26 C 11.289096 10.874207 8.488294 7.335769 7.193648 27 C 12.581455 12.067357 9.695449 8.585977 8.361957 28 C 12.893215 12.179311 9.887173 8.853073 8.485711 29 C 11.962900 11.113525 8.911884 7.937471 7.471515 30 C 10.598373 9.810205 7.585625 6.568566 6.140780 31 C 14.290369 13.516425 11.247607 10.248096 9.841676 32 H 1.080138 3.134247 4.462508 4.878384 5.454758 33 H 3.148375 1.079562 2.878857 4.062273 4.430179 34 H 5.124400 5.452092 4.160407 2.760531 2.221778 35 H 7.493544 6.979401 6.341504 5.358491 3.797321 36 H 5.965621 4.905610 2.759030 2.181998 2.211435 37 H 9.279677 9.333738 7.032237 5.738102 5.863476 38 H 11.218060 10.984465 8.576492 7.390483 7.388048 39 H 13.433166 13.002957 10.602686 9.479153 9.311328 40 H 12.390453 11.395980 9.304442 8.417430 7.853856 41 H 9.922476 9.004658 6.886815 5.943943 5.411290 42 H 4.143975 2.666197 1.086727 2.175073 2.895056 43 H 3.901605 3.177453 1.093324 2.121514 3.554840 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452149 0.000000 19 C 2.761746 2.373262 1.346593 0.000000 20 C 2.442127 2.733845 2.354758 1.332494 0.000000 21 C 2.640447 3.725276 4.037619 3.619194 2.644906 22 C 3.104454 4.126666 4.620523 4.559282 3.864348 23 C 4.749743 5.577245 6.283818 6.593587 6.128677 24 C 4.828601 5.531268 5.926163 6.116880 5.737508 25 C 6.068886 6.585866 6.784494 7.001850 6.783413 26 C 7.182629 7.699601 8.008442 8.321920 8.109909 27 C 8.373274 8.778701 8.951025 9.268134 9.157086 28 C 8.609031 8.897324 8.840880 9.080478 9.074390 29 C 7.713250 7.962049 7.756773 7.894275 7.917205 30 C 6.403859 6.757141 6.652771 6.765739 6.685286 31 C 9.966990 10.179426 10.037184 10.281441 10.348268 32 H 5.613270 6.302866 7.021107 6.631308 5.766137 33 H 5.521202 6.145613 6.051245 4.956013 3.929559 34 H 1.082010 2.111355 3.399437 3.843458 3.429401 35 H 3.304121 2.190797 1.088143 2.158567 3.326617 36 H 3.480133 4.377462 4.349907 3.676548 2.713129 37 H 5.576305 6.348194 7.142779 7.558686 7.137743 38 H 7.278259 7.885799 8.377454 8.742609 8.450978 39 H 9.257438 9.672540 9.916293 10.283644 10.164971 40 H 8.175779 8.322868 7.931014 7.993916 8.109382 41 H 5.812464 6.128293 5.869749 5.857774 5.795266 42 H 4.299121 5.240870 5.257936 4.248728 2.947534 43 H 4.684617 5.885943 6.293352 5.539522 4.213464 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862027 3.587941 2.540542 1.475791 0.000000 26 C 6.092761 4.721747 3.032153 2.508934 1.400089 27 C 7.277185 5.973753 4.413337 3.780067 2.421860 28 C 7.448059 6.309130 5.212714 4.271647 2.796002 29 C 6.485980 5.518660 4.950504 3.764364 2.421356 30 C 5.126643 4.133743 3.767914 2.485200 1.399609 31 C 8.826253 7.727456 6.624512 5.707399 4.231768 32 H 6.316482 7.332820 9.050960 9.468567 10.898726 33 H 5.016057 6.466426 8.799980 8.614038 9.790209 34 H 2.971213 3.096391 4.332384 4.714743 6.047612 35 H 4.850376 5.234633 6.645093 6.196229 6.860680 36 H 1.085227 2.126334 4.476437 3.904945 4.939083 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288685 4.841547 2.741222 2.737984 2.161548 39 H 8.219747 6.866714 5.076360 4.654756 3.404988 40 H 6.946437 6.154463 5.889951 4.632262 3.404487 41 H 4.473645 3.736779 4.030953 2.675085 2.145756 42 H 2.759263 4.155368 6.491050 6.216742 7.364358 43 H 3.070920 4.102888 6.084188 6.130027 7.410169 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925188 13.244527 13.626104 12.746479 11.371691 33 H 11.060865 12.184989 12.180638 11.044757 9.796993 34 H 7.017602 8.281329 8.690351 7.937559 6.609342 35 H 8.038145 8.858627 8.655703 7.581650 6.610443 36 H 6.244458 7.311363 7.309766 6.235527 4.948752 37 H 2.926236 4.256593 5.285913 5.303288 4.303238 38 H 1.084525 2.131927 3.385363 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405001 3.871142 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609032 9.727007 9.768410 8.695794 7.430425 43 H 8.481492 9.702603 9.978567 9.090947 7.778187 31 32 33 34 35 31 C 0.000000 32 H 15.036656 0.000000 33 H 13.469540 4.163366 0.000000 34 H 10.079669 5.524262 6.068554 0.000000 35 H 9.762554 8.060156 7.049550 4.189893 0.000000 36 H 8.627193 6.889810 4.887927 3.980462 5.092401 37 H 6.626447 9.743839 9.777985 5.032204 7.444316 38 H 4.584407 11.783615 11.266209 6.953000 8.479375 39 H 2.673774 14.058536 13.157768 9.085226 9.811533 40 H 2.675435 13.216637 11.232027 8.522269 7.679813 41 H 4.599264 10.741104 8.923799 6.170459 5.859629 42 H 11.075186 5.193274 2.573655 4.776636 6.230775 43 H 11.339738 4.807815 3.535391 4.763004 7.301807 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585222 2.284100 0.000000 39 H 8.302924 4.712424 2.456399 0.000000 40 H 6.564847 6.320957 4.954605 4.299223 0.000000 41 H 4.165115 4.771869 4.293353 4.954500 2.479074 42 H 2.498139 7.499387 8.825821 10.684665 8.971261 43 H 3.209678 6.966419 8.491404 10.557128 9.544183 41 42 43 41 H 0.000000 42 H 6.631342 0.000000 43 H 7.174254 1.778603 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): 0.3240883 0.0641935 0.0618321 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 2862.2138821316 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 = 2862.1797899026 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000016 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3270. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1800 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3270. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2495 1722. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001181 -0.000000219 0.000000050 2 9 -0.000000350 -0.000001845 0.000000002 3 9 -0.000001245 0.000000794 0.000000017 4 8 0.000000966 0.000000456 0.000000181 5 1 0.000001109 0.000000432 -0.000000055 6 7 -0.000000006 0.000001349 -0.000000100 7 7 0.000000852 0.000001066 0.000000174 8 7 0.000000102 0.000001133 -0.000000187 9 7 -0.000000016 -0.000000057 0.000000066 10 7 -0.000000828 -0.000001015 -0.000000071 11 6 0.000000605 0.000001156 0.000000089 12 6 -0.000000228 0.000001467 0.000000140 13 6 0.000000246 0.000001320 -0.000000083 14 6 0.000000448 0.000000452 -0.000000089 15 6 -0.000000571 0.000000311 0.000000019 16 6 0.000000024 -0.000000679 0.000000022 17 6 -0.000000282 -0.000000974 0.000000018 18 6 -0.000001315 -0.000001375 -0.000000088 19 6 -0.000001183 -0.000000151 -0.000000112 20 6 -0.000000842 0.000000120 -0.000000196 21 6 -0.000000014 0.000000429 0.000000026 22 6 0.000000338 -0.000000031 0.000000091 23 6 0.000001194 -0.000000433 0.000000131 24 6 0.000000458 -0.000000272 -0.000000007 25 6 0.000000233 -0.000000434 0.000000026 26 6 0.000000651 -0.000000646 0.000000025 27 6 0.000000423 -0.000000784 0.000000065 28 6 -0.000000328 -0.000000780 -0.000000050 29 6 -0.000000833 -0.000000601 0.000000010 30 6 -0.000000501 -0.000000518 -0.000000061 31 6 -0.000000598 -0.000000953 0.000000032 32 1 0.000000915 0.000000819 0.000000002 33 1 -0.000000686 0.000001831 -0.000000131 34 1 0.000000503 -0.000000759 0.000000084 35 1 -0.000001540 -0.000001340 -0.000000098 36 1 -0.000000342 0.000000833 -0.000000047 37 1 0.000001492 -0.000000811 0.000000113 38 1 0.000001186 -0.000000834 0.000000105 39 1 0.000000712 -0.000001051 0.000000105 40 1 -0.000001338 -0.000000427 -0.000000083 41 1 -0.000000852 -0.000000187 -0.000000091 42 1 -0.000000337 0.000001546 -0.000000070 43 1 0.000000596 0.000001664 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001845 RMS 0.000000706 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 0.000000056 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 22 26 40 DE= 1.55D-11 DEPred=-3.80D-11 R=-4.07D-01 Trust test=-4.07D-01 RLast= 9.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00228 0.00242 0.00326 0.00848 0.01180 Eigenvalues --- 0.01317 0.01539 0.01559 0.01687 0.01811 Eigenvalues --- 0.01856 0.01890 0.01947 0.02057 0.02094 Eigenvalues --- 0.02102 0.02152 0.02159 0.02172 0.02201 Eigenvalues --- 0.02212 0.02234 0.02255 0.02271 0.02380 Eigenvalues --- 0.02428 0.02515 0.02536 0.02609 0.02745 Eigenvalues --- 0.03225 0.03539 0.04383 0.05206 0.05355 Eigenvalues --- 0.05696 0.05801 0.06387 0.06837 0.07290 Eigenvalues --- 0.07763 0.08148 0.09224 0.10465 0.12374 Eigenvalues --- 0.12893 0.14016 0.15739 0.15860 0.15891 Eigenvalues --- 0.15994 0.16004 0.16009 0.16028 0.16086 Eigenvalues --- 0.16357 0.17459 0.18407 0.19903 0.20776 Eigenvalues --- 0.21991 0.22452 0.22881 0.22934 0.23844 Eigenvalues --- 0.24043 0.24398 0.24491 0.24901 0.24998 Eigenvalues --- 0.25274 0.25556 0.25908 0.26270 0.27372 Eigenvalues --- 0.29095 0.30036 0.30814 0.31145 0.32542 Eigenvalues --- 0.33017 0.33291 0.34329 0.34739 0.34846 Eigenvalues --- 0.35014 0.35149 0.35253 0.35316 0.35399 Eigenvalues --- 0.35424 0.35498 0.35589 0.35802 0.36011 Eigenvalues --- 0.36038 0.36321 0.36376 0.40316 0.42180 Eigenvalues --- 0.42491 0.42649 0.44205 0.45825 0.46272 Eigenvalues --- 0.46650 0.47699 0.48086 0.48853 0.49892 Eigenvalues --- 0.50452 0.51129 0.51394 0.52698 0.53758 Eigenvalues --- 0.53938 0.56712 0.57329 0.58176 0.60535 Eigenvalues --- 0.64458 0.68411 1.28395 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-5.35180769D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63471 0.36529 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 -0.00000 -0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 -0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 0.00000 0.00000 -0.00000 0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 -0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 -0.00000 -0.00000 0.00000 -0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95665 0.00000 0.00000 0.00000 0.00000 2.95665 R22 2.78150 0.00000 -0.00000 0.00000 -0.00000 2.78150 R23 2.80238 -0.00000 -0.00000 -0.00000 -0.00000 2.80238 R24 2.78317 0.00000 -0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 0.00000 -0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 -0.00000 0.00000 -0.00000 0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 -0.00000 -0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54469 R30 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 -0.00000 0.00000 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-0.00000 0.00000 0.00100 D110 -3.14138 -0.00000 -0.00000 0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 -0.00000 0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.003166D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675992 5.266845 7.282247 2 9 0 -1.112119 8.030615 3.892270 3 9 0 3.895916 9.709993 3.958741 4 8 0 3.114759 5.646228 4.846704 5 1 0 3.306541 5.419900 3.914982 6 7 0 5.274097 7.430745 0.934981 7 7 0 4.410483 6.014533 2.459415 8 7 0 4.980438 7.078955 3.073775 9 7 0 2.050527 7.512674 8.466840 10 7 0 -0.484200 9.387396 15.401889 11 6 0 4.610223 6.276194 1.179753 12 6 0 5.484046 7.909614 2.148419 13 6 0 4.949460 7.185149 4.522131 14 6 0 3.544687 6.939804 5.041680 15 6 0 2.434319 8.036705 4.932853 16 6 0 1.071792 7.565200 4.585934 17 6 0 0.122044 8.444058 4.215719 18 6 0 0.362444 9.864348 4.399344 19 6 0 1.650029 10.255201 4.347635 20 6 0 2.671529 9.404770 4.441690 21 6 0 3.085513 7.562553 6.293820 22 6 0 2.306327 6.890286 7.353251 23 6 0 1.026426 5.483200 8.854810 24 6 0 1.324894 6.728189 9.334691 25 6 0 0.937756 7.281966 10.646718 26 6 0 0.400380 6.469929 11.652735 27 6 0 0.030942 7.006657 12.875461 28 6 0 0.201099 8.375259 13.112417 29 6 0 0.743922 9.195429 12.117789 30 6 0 1.108018 8.648375 10.897403 31 6 0 -0.177941 8.935563 14.378835 32 1 0 4.264313 5.609190 0.403769 33 1 0 5.980255 8.834813 2.399894 34 1 0 0.846366 6.508840 4.649436 35 1 0 -0.458752 10.489139 4.744786 36 1 0 3.720722 8.340008 6.705878 37 1 0 0.459415 4.694663 9.327266 38 1 0 0.277562 5.404650 11.490590 39 1 0 -0.383080 6.371225 13.650031 40 1 0 0.876395 10.255202 12.304014 41 1 0 1.529325 9.276660 10.121826 42 1 0 5.323225 8.167803 4.797207 43 1 0 5.598910 6.417471 4.951366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186900 0.000000 3 F 5.976229 5.282531 0.000000 4 O 2.854094 4.945982 4.232360 0.000000 5 H 3.744408 5.132339 4.330609 0.977809 0.000000 6 N 7.610296 7.063226 4.029575 4.811322 4.098193 7 N 5.594299 6.051181 4.021092 2.741112 1.921185 8 N 5.649278 6.220518 2.980220 2.945631 2.502404 9 N 2.566571 5.585453 5.343840 4.209704 5.164948 10 N 9.358096 11.606311 12.257044 11.762686 12.730270 11 C 6.846088 6.571221 4.474817 4.009962 3.148699 12 C 6.916769 6.823859 3.006790 4.244665 3.749794 13 C 4.691878 6.152583 2.793242 2.416558 2.486749 14 C 3.363176 4.919030 2.995006 1.377024 1.906901 15 C 3.710369 3.695953 2.425912 2.486927 2.940154 16 C 3.594106 2.338214 3.601275 2.814990 3.169636 17 C 4.681135 1.341161 3.988827 4.145158 4.401931 18 C 5.583330 2.407081 3.564180 5.056472 5.353077 19 C 5.787600 3.575696 2.343608 4.861804 5.129459 20 C 5.116862 4.062777 1.351119 3.806196 4.069380 21 C 2.869497 4.858666 3.274270 2.401522 3.209157 22 C 1.742964 4.996450 4.690441 2.912735 3.870938 23 C 1.715139 5.974068 7.076103 4.522458 5.441032 24 C 2.543880 6.103712 6.663494 4.951393 5.917077 25 C 3.990660 7.098241 7.705521 6.407429 7.375276 26 C 4.709115 8.059045 9.050653 7.373494 8.331936 27 C 6.084175 9.113331 10.087316 8.707562 9.671480 28 C 6.769670 9.319572 9.961072 9.179273 10.147449 29 C 6.299603 8.512393 8.761844 8.431274 9.386569 30 C 4.982639 7.374451 7.552777 7.046337 8.000673 31 C 8.201105 10.566914 11.214919 10.607692 11.575566 32 H 7.357313 6.851201 5.439681 4.589391 3.644417 33 H 7.422563 7.292166 2.745982 4.936093 4.594112 34 H 3.026966 2.593214 4.474840 2.434876 2.788848 35 H 6.186129 2.682911 4.493113 6.019481 6.368923 36 H 3.735967 5.600756 3.074787 3.328690 4.060503 37 H 2.447357 6.567912 8.110742 5.294504 6.158321 38 H 4.436750 8.158515 9.399851 7.228366 8.158724 39 H 6.782928 9.924664 11.107577 9.500477 10.454162 40 H 7.123286 8.925268 8.891476 9.047895 9.983067 41 H 4.915621 6.880205 6.616052 6.597011 7.520506 42 H 5.281409 6.500106 2.262429 3.352329 3.520839 43 H 4.705978 6.982967 3.837473 2.603224 2.706326 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193108 6.625932 6.152857 0.000000 10 N 15.693244 14.242253 13.681139 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821929 15.424068 12 C 1.321297 2.200134 1.341604 7.202018 14.610211 13 C 3.610174 2.432208 1.452574 4.906304 12.358951 14 C 4.482952 2.876425 2.439958 3.780532 11.382292 15 C 4.941104 3.756634 3.294872 3.593184 10.951842 16 C 5.568384 4.251295 4.219073 4.002764 11.078195 17 C 6.191421 5.232390 5.174122 4.760100 11.242233 18 C 6.484487 5.913630 5.553505 4.992446 11.045374 19 C 5.723428 5.400809 4.775236 4.964847 11.291791 20 C 4.792405 4.295007 3.551291 4.490824 11.405476 21 C 5.790029 4.342186 3.767400 2.407426 9.951372 22 C 7.091823 5.398523 5.049790 1.301108 8.877115 23 C 9.195615 7.255014 7.183384 2.306094 7.771035 24 C 9.308325 7.569649 7.258451 1.376635 6.866956 25 C 10.636908 8.983214 8.586847 2.458322 5.391331 26 C 11.812982 10.040192 9.744045 3.736339 4.832209 27 C 13.047819 11.342782 10.980701 4.875522 3.509434 28 C 13.225633 11.695229 11.193606 5.074034 2.595330 29 C 12.193924 10.809531 10.208904 4.227092 3.511474 30 C 10.866862 9.436262 8.869491 2.843550 4.834429 31 C 14.585144 13.101856 12.564245 6.476293 1.159563 32 H 2.149398 2.100321 3.130811 8.575384 16.179209 33 H 2.148496 3.228266 2.129973 7.348377 14.530877 34 H 5.852512 4.212299 4.460750 4.126774 11.210341 35 H 7.532193 6.996747 6.633733 5.386047 10.713932 36 H 6.045080 4.890404 4.045901 2.564180 9.715914 37 H 10.054738 8.032458 8.076549 3.348605 7.733899 38 H 11.852903 9.950634 9.785863 4.090260 5.633898 39 H 13.957031 12.179300 11.879621 5.838734 3.489487 40 H 12.512884 11.286682 10.589100 4.860447 3.493012 41 H 10.091028 8.812212 8.149546 2.474323 5.652045 42 H 3.932233 3.306801 2.067198 4.960439 12.152073 43 H 4.154946 2.790078 2.084567 5.113615 12.451430 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615606 1.517732 0.000000 15 C 4.681850 4.131593 2.686964 1.564594 0.000000 16 C 5.077805 5.052533 3.896770 2.591146 1.482954 17 C 5.836136 5.771519 4.998268 3.828770 2.454961 18 C 6.425282 5.926083 5.313558 4.369465 2.813819 19 C 5.884787 5.003800 4.510201 3.881144 2.424729 20 C 4.918004 3.924900 3.181533 2.682992 1.472790 21 C 5.489367 4.801851 2.599157 1.471908 1.581489 22 C 6.617940 6.182816 3.884371 2.622852 2.681229 23 C 8.507581 8.410324 6.087605 4.796175 4.887157 24 C 8.803449 8.386705 6.042104 4.837583 4.724322 25 C 10.204019 9.658353 7.322137 6.191091 5.954627 26 C 11.289095 10.874208 8.488297 7.335769 7.193644 27 C 12.581454 12.067357 9.695452 8.585977 8.361952 28 C 12.893212 12.179311 9.887178 8.853073 8.485703 29 C 11.962895 11.113525 8.911890 7.937471 7.471505 30 C 10.598368 9.810205 7.585631 6.568566 6.140771 31 C 14.290365 13.516426 11.247613 10.248097 9.841668 32 H 1.080138 3.134247 4.462508 4.878382 5.454751 33 H 3.148375 1.079563 2.878857 4.062275 4.430183 34 H 5.124397 5.452095 4.160407 2.760530 2.221778 35 H 7.493522 6.979392 6.341504 5.358493 3.797322 36 H 5.965618 4.905608 2.759030 2.181998 2.211435 37 H 9.279678 9.333739 7.032236 5.738102 5.863477 38 H 11.218061 10.984466 8.576492 7.390483 7.388046 39 H 13.433166 13.002957 10.602688 9.479153 9.311324 40 H 12.390447 11.395980 9.304450 8.417431 7.853844 41 H 9.922469 9.004657 6.886822 5.943943 5.411279 42 H 4.143975 2.666196 1.086727 2.175073 2.895058 43 H 3.901606 3.177452 1.093325 2.121514 3.554842 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452149 0.000000 19 C 2.761748 2.373263 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332495 0.000000 21 C 2.640446 3.725279 4.037624 3.619199 2.644906 22 C 3.104454 4.126670 4.620530 4.559288 3.864348 23 C 4.749746 5.577252 6.283829 6.593595 6.128678 24 C 4.828597 5.531268 5.926167 6.116883 5.737506 25 C 6.068879 6.585862 6.784494 7.001850 6.783408 26 C 7.182624 7.699601 8.008446 8.321922 8.109906 27 C 8.373267 8.778699 8.951025 9.268133 9.157081 28 C 8.609020 8.897315 8.840874 9.080472 9.074382 29 C 7.713235 7.962034 7.756762 7.894266 7.917195 30 C 6.403845 6.757129 6.652762 6.765732 6.685277 31 C 9.966978 10.179415 10.037176 10.281434 10.348260 32 H 5.613258 6.302843 7.021081 6.631287 5.766125 33 H 5.521205 6.145612 6.051244 4.956012 3.929561 34 H 1.082010 2.111355 3.399436 3.843459 3.429401 35 H 3.304121 2.190797 1.088143 2.158567 3.326617 36 H 3.480133 4.377465 4.349913 3.676553 2.713129 37 H 5.576309 6.348204 7.142791 7.558695 7.137745 38 H 7.278259 7.885805 8.377462 8.742614 8.450977 39 H 9.257434 9.672539 9.916296 10.283646 10.164967 40 H 8.175761 8.322848 7.930997 7.993903 8.109370 41 H 5.812447 6.128275 5.869735 5.857763 5.795255 42 H 4.299122 5.240871 5.257938 4.248731 2.947536 43 H 4.684616 5.885941 6.293352 5.539524 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862027 3.587941 2.540542 1.475791 0.000000 26 C 6.092761 4.721747 3.032153 2.508934 1.400089 27 C 7.277185 5.973752 4.413337 3.780067 2.421860 28 C 7.448060 6.309130 5.212714 4.271647 2.796002 29 C 6.485980 5.518660 4.950504 3.764364 2.421356 30 C 5.126643 4.133743 3.767914 2.485200 1.399609 31 C 8.826254 7.727456 6.624513 5.707399 4.231769 32 H 6.316479 7.332818 9.050960 9.468564 10.898723 33 H 5.016058 6.466427 8.799981 8.614039 9.790211 34 H 2.971211 3.096386 4.332381 4.714735 6.047600 35 H 4.850383 5.234644 6.645109 6.196238 6.860684 36 H 1.085227 2.126334 4.476437 3.904947 4.939085 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288684 4.841546 2.741223 2.737984 2.161548 39 H 8.219746 6.866714 5.076361 4.654756 3.404989 40 H 6.946437 6.154463 5.889951 4.632262 3.404487 41 H 4.473646 3.736779 4.030952 2.675085 2.145756 42 H 2.759263 4.155368 6.491049 6.216744 7.364361 43 H 3.070922 4.102890 6.084188 6.130032 7.410178 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925187 13.244525 13.626099 12.746471 11.371684 33 H 11.060866 12.184990 12.180639 11.044759 9.796995 34 H 7.017594 8.281318 8.690336 7.937541 6.609325 35 H 8.038154 8.858632 8.655700 7.581641 6.610437 36 H 6.244458 7.311364 7.309769 6.235532 4.948756 37 H 2.926237 4.256594 5.285913 5.303287 4.303238 38 H 1.084525 2.131927 3.385363 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405054 2.154931 1.084135 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609033 9.727009 9.768415 8.695801 7.430431 43 H 8.481498 9.702612 9.978579 9.090961 7.778200 31 32 33 34 35 31 C 0.000000 32 H 15.036650 0.000000 33 H 13.469542 4.163366 0.000000 34 H 10.079653 5.524257 6.068559 0.000000 35 H 9.762549 8.060128 7.049548 4.189893 0.000000 36 H 8.627197 6.889807 4.887926 3.980460 5.092410 37 H 6.626447 9.743839 9.777985 5.032203 7.444333 38 H 4.584407 11.783616 11.266209 6.952997 8.479390 39 H 2.673774 14.058535 13.157768 9.085218 9.811540 40 H 2.675435 13.216628 11.232030 8.522248 7.679797 41 H 4.599264 10.741095 8.923802 6.170439 5.859617 42 H 11.075192 5.193273 2.573655 4.776637 6.230778 43 H 11.339752 4.807817 3.535389 4.763002 7.301809 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585221 2.284102 0.000000 39 H 8.302924 4.712425 2.456400 0.000000 40 H 6.564853 6.320957 4.954605 4.299223 0.000000 41 H 4.165121 4.771868 4.293353 4.954500 2.479074 42 H 2.498139 7.499386 8.825820 10.684666 8.971270 43 H 3.209681 6.966418 8.491407 10.557135 9.544201 41 42 43 41 H 0.000000 42 H 6.631350 0.000000 43 H 7.174269 1.778603 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): 0.3240887 0.0641935 0.0618321 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 2862.2142036584 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 = 2862.1801114200 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000009 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2239 2156. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3307 1205. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001145 -0.000000198 0.000000061 2 9 -0.000000281 -0.000001795 -0.000000002 3 9 -0.000001110 0.000000793 -0.000000101 4 8 0.000000968 0.000000424 0.000000073 5 1 0.000001091 0.000000451 0.000000058 6 7 -0.000000025 0.000001362 -0.000000022 7 7 0.000000834 0.000000890 0.000000007 8 7 0.000000138 0.000001351 0.000000041 9 7 0.000000145 -0.000000012 0.000000015 10 7 -0.000000799 -0.000001036 0.000000040 11 6 0.000000680 0.000001041 0.000000016 12 6 -0.000000244 0.000001543 -0.000000123 13 6 0.000000154 0.000001318 0.000000038 14 6 0.000000292 0.000000689 -0.000000012 15 6 -0.000000263 -0.000000002 -0.000000000 16 6 -0.000000002 -0.000000635 0.000000029 17 6 -0.000000428 -0.000001141 0.000000001 18 6 -0.000001228 -0.000001011 -0.000000076 19 6 -0.000001460 -0.000000311 -0.000000114 20 6 -0.000000893 0.000000121 -0.000000024 21 6 0.000000007 0.000000428 -0.000000011 22 6 0.000000362 0.000000099 0.000000007 23 6 0.000001067 -0.000000527 0.000000059 24 6 0.000000475 -0.000000342 0.000000049 25 6 0.000000189 -0.000000479 0.000000031 26 6 0.000000591 -0.000000732 0.000000099 27 6 0.000000371 -0.000000718 0.000000091 28 6 -0.000000338 -0.000000730 0.000000071 29 6 -0.000000794 -0.000000611 0.000000084 30 6 -0.000000504 -0.000000350 0.000000010 31 6 -0.000000545 -0.000001023 -0.000000321 32 1 0.000000978 0.000000817 0.000000067 33 1 -0.000000736 0.000001811 -0.000000081 34 1 0.000000531 -0.000000740 0.000000048 35 1 -0.000001486 -0.000001429 -0.000000078 36 1 -0.000000394 0.000000787 -0.000000054 37 1 0.000001486 -0.000000779 0.000000125 38 1 0.000001148 -0.000000797 0.000000087 39 1 0.000000705 -0.000001044 0.000000040 40 1 -0.000001274 -0.000000496 -0.000000095 41 1 -0.000000815 -0.000000205 -0.000000068 42 1 -0.000000328 0.000001533 -0.000000064 43 1 0.000000589 0.000001684 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001811 RMS 0.000000700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000069 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 26 41 DE= -3.59D-11 DEPred=-1.00D-11 R= 3.58D+00 Trust test= 3.58D+00 RLast= 4.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00135 0.00224 0.00406 0.00901 0.01144 Eigenvalues --- 0.01281 0.01527 0.01572 0.01666 0.01811 Eigenvalues --- 0.01857 0.01892 0.01941 0.02062 0.02096 Eigenvalues --- 0.02114 0.02153 0.02157 0.02179 0.02200 Eigenvalues --- 0.02213 0.02230 0.02251 0.02291 0.02390 Eigenvalues --- 0.02449 0.02520 0.02540 0.02614 0.02801 Eigenvalues --- 0.03226 0.03443 0.04584 0.05195 0.05398 Eigenvalues --- 0.05736 0.05822 0.06435 0.06891 0.07222 Eigenvalues --- 0.07744 0.08180 0.09238 0.10379 0.12274 Eigenvalues --- 0.12768 0.14176 0.15735 0.15868 0.15914 Eigenvalues --- 0.15995 0.16004 0.16009 0.16036 0.16095 Eigenvalues --- 0.16389 0.17467 0.18448 0.19901 0.20862 Eigenvalues --- 0.21985 0.22441 0.22862 0.22931 0.23825 Eigenvalues --- 0.24068 0.24397 0.24541 0.24904 0.25000 Eigenvalues --- 0.25340 0.25614 0.25917 0.26649 0.27593 Eigenvalues --- 0.29270 0.30064 0.30950 0.31359 0.32611 Eigenvalues --- 0.33154 0.33391 0.34364 0.34725 0.34896 Eigenvalues --- 0.35014 0.35156 0.35289 0.35319 0.35400 Eigenvalues --- 0.35425 0.35502 0.35607 0.35802 0.36002 Eigenvalues --- 0.36038 0.36344 0.36630 0.40475 0.42320 Eigenvalues --- 0.42453 0.42774 0.44135 0.45828 0.46492 Eigenvalues --- 0.46604 0.47686 0.48131 0.48951 0.50093 Eigenvalues --- 0.50509 0.51122 0.51533 0.52699 0.53719 Eigenvalues --- 0.54000 0.56707 0.57426 0.58217 0.60567 Eigenvalues --- 0.64465 0.68238 1.28460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.00369941D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57479 0.42521 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 -0.00000 0.00000 3.29372 R2 3.24114 0.00000 -0.00000 0.00000 -0.00000 3.24114 R3 2.53443 0.00000 -0.00000 0.00000 -0.00000 2.53443 R4 2.55325 0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 -0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 -0.00000 -0.00000 0.00000 0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 0.00000 -0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 -0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 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3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 -0.00000 -0.00000 0.00000 0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.158076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675952 5.266863 7.282233 2 9 0 -1.112115 8.030610 3.892220 3 9 0 3.895916 9.710001 3.958751 4 8 0 3.114754 5.646233 4.846707 5 1 0 3.306550 5.419898 3.914990 6 7 0 5.274103 7.430737 0.934992 7 7 0 4.410513 6.014516 2.459432 8 7 0 4.980445 7.078953 3.073788 9 7 0 2.050517 7.512679 8.466841 10 7 0 -0.484153 9.387375 15.401917 11 6 0 4.610251 6.276174 1.179769 12 6 0 5.484039 7.909617 2.148428 13 6 0 4.949457 7.185155 4.522143 14 6 0 3.544681 6.939811 5.041683 15 6 0 2.434311 8.036710 4.932844 16 6 0 1.071788 7.565201 4.585911 17 6 0 0.122043 8.444056 4.215683 18 6 0 0.362438 9.864348 4.399308 19 6 0 1.650023 10.255203 4.347614 20 6 0 2.671523 9.404774 4.441683 21 6 0 3.085495 7.562562 6.293818 22 6 0 2.306306 6.890296 7.353247 23 6 0 1.026392 5.483215 8.854799 24 6 0 1.324878 6.728196 9.334689 25 6 0 0.937753 7.281968 10.646721 26 6 0 0.400386 6.469926 11.652740 27 6 0 0.030961 7.006648 12.875472 28 6 0 0.201121 8.375249 13.112433 29 6 0 0.743934 9.195424 12.117803 30 6 0 1.108019 8.648375 10.897412 31 6 0 -0.177906 8.935547 14.378857 32 1 0 4.264357 5.609159 0.403788 33 1 0 5.980229 8.834826 2.399900 34 1 0 0.846364 6.508840 4.649411 35 1 0 -0.458763 10.489137 4.744739 36 1 0 3.720699 8.340020 6.705878 37 1 0 0.459373 4.694682 9.327252 38 1 0 0.277567 5.404648 11.490591 39 1 0 -0.383054 6.371213 13.650043 40 1 0 0.876410 10.255196 12.304032 41 1 0 1.529318 9.276664 10.121833 42 1 0 5.323218 8.167810 4.797216 43 1 0 5.598905 6.417480 4.951387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186887 0.000000 3 F 5.976223 5.282533 0.000000 4 O 2.854095 4.945981 4.232362 0.000000 5 H 3.744408 5.132342 4.330617 0.977809 0.000000 6 N 7.610289 7.063202 4.029585 4.811315 4.098186 7 N 5.594302 6.051193 4.021116 2.741114 1.921186 8 N 5.649279 6.220512 2.980231 2.945629 2.502401 9 N 2.566571 5.585485 5.343837 4.209702 5.164949 10 N 9.358095 11.606389 12.257045 11.762684 12.730270 11 C 6.846085 6.571219 4.474839 4.009959 3.148695 12 C 6.916764 6.823833 3.006790 4.244659 3.749787 13 C 4.691884 6.152580 2.793243 2.416558 2.486746 14 C 3.363178 4.919030 2.995006 1.377024 1.906902 15 C 3.710362 3.695953 2.425912 2.486926 2.940158 16 C 3.594096 2.338214 3.601276 2.814989 3.169640 17 C 4.681123 1.341161 3.988828 4.145157 4.401935 18 C 5.583318 2.407081 3.564180 5.056471 5.353083 19 C 5.787590 3.575696 2.343607 4.861804 5.129466 20 C 5.116854 4.062777 1.351119 3.806196 4.069386 21 C 2.869497 4.858670 3.274265 2.401521 3.209158 22 C 1.742964 4.996461 4.690436 2.912734 3.870938 23 C 1.715139 5.974079 7.076099 4.522458 5.441033 24 C 2.543879 6.103743 6.663490 4.951392 5.917077 25 C 3.990660 7.098289 7.705519 6.407427 7.375276 26 C 4.709115 8.059098 9.050651 7.373490 8.331934 27 C 6.084174 9.113393 10.087314 8.707559 9.671478 28 C 6.769669 9.319640 9.961072 9.179270 10.147450 29 C 6.299602 8.512457 8.761844 8.431274 9.386572 30 C 4.982639 7.374506 7.552776 7.046337 8.000676 31 C 8.201104 10.566987 11.214920 10.607690 11.575566 32 H 7.357310 6.851207 5.439707 4.589389 3.644414 33 H 7.422556 7.292128 2.745962 4.936086 4.594104 34 H 3.026958 2.593214 4.474841 2.434874 2.788850 35 H 6.186116 2.682911 4.493113 6.019480 6.368928 36 H 3.735970 5.600758 3.074777 3.328689 4.060503 37 H 2.447357 6.567919 8.110737 5.294505 6.158322 38 H 4.436749 8.158562 9.399847 7.228360 8.158719 39 H 6.782927 9.924728 11.107575 9.500472 10.454158 40 H 7.123286 8.925335 8.891478 9.047896 9.983071 41 H 4.915621 6.880254 6.616052 6.597013 7.520511 42 H 5.281416 6.500104 2.262425 3.352329 3.520837 43 H 4.705988 6.982966 3.837472 2.603226 2.706322 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193105 6.625937 6.152855 0.000000 10 N 15.693242 14.242256 13.681134 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821931 15.424073 12 C 1.321297 2.200134 1.341604 7.202012 14.610204 13 C 3.610174 2.432207 1.452574 4.906299 12.358939 14 C 4.482947 2.876431 2.439957 3.780531 11.382290 15 C 4.941096 3.756648 3.294873 3.593194 10.951860 16 C 5.568369 4.251308 4.219070 4.002785 11.078234 17 C 6.191403 5.232405 5.174119 4.760127 11.242293 18 C 6.484473 5.913648 5.553505 4.992472 11.045434 19 C 5.723421 5.400830 4.775239 4.964863 11.291831 20 C 4.792402 4.295027 3.551296 4.490832 11.405495 21 C 5.790025 4.342192 3.767401 2.407426 9.951372 22 C 7.091818 5.398527 5.049790 1.301108 8.877115 23 C 9.195609 7.255017 7.183384 2.306094 7.771034 24 C 9.308321 7.569652 7.258449 1.376635 6.866956 25 C 10.636904 8.983218 8.586844 2.458322 5.391330 26 C 11.812975 10.040191 9.744038 3.736338 4.832209 27 C 13.047814 11.342782 10.980694 4.875521 3.509434 28 C 13.225630 11.695232 11.193602 5.074033 2.595330 29 C 12.193925 10.809538 10.208903 4.227093 3.511474 30 C 10.866862 9.436269 8.869491 2.843551 4.834429 31 C 14.585142 13.101859 12.564240 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575389 16.179219 33 H 2.148496 3.228266 2.129973 7.348366 14.530864 34 H 5.852493 4.212306 4.460745 4.126796 11.210380 35 H 7.532179 6.996764 6.633733 5.386077 10.714008 36 H 6.045079 4.890410 4.045903 2.564175 9.715906 37 H 10.054732 8.032460 8.076550 3.348605 7.733897 38 H 11.852893 9.950629 9.785854 4.090258 5.633897 39 H 13.957024 12.179297 11.879612 5.838732 3.489486 40 H 12.512887 11.286691 10.589100 4.860449 3.493012 41 H 10.091030 8.812223 8.149549 2.474326 5.652045 42 H 3.932234 3.306802 2.067198 4.960435 12.152060 43 H 4.154950 2.790070 2.084566 5.113603 12.451404 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060817 3.615599 1.517732 0.000000 15 C 4.681856 4.131581 2.686964 1.564594 0.000000 16 C 5.077806 5.052514 3.896770 2.591146 1.482953 17 C 5.836138 5.771496 4.998267 3.828770 2.454961 18 C 6.425289 5.926064 5.313558 4.369466 2.813819 19 C 5.884800 5.003786 4.510202 3.881145 2.424730 20 C 4.918017 3.924889 3.181535 2.682992 1.472790 21 C 5.489369 4.801845 2.599158 1.471908 1.581489 22 C 6.617940 6.182810 3.884370 2.622852 2.681231 23 C 8.507580 8.410318 6.087606 4.796176 4.887157 24 C 8.803449 8.386699 6.042100 4.837582 4.724330 25 C 10.204021 9.658346 7.322131 6.191090 5.954638 26 C 11.289093 10.874198 8.488287 7.335766 7.193655 27 C 12.581453 12.067348 9.695441 8.585974 8.361965 28 C 12.893216 12.179303 9.887168 8.853072 8.485719 29 C 11.962902 11.113520 8.911883 7.937471 7.471522 30 C 10.598375 9.810200 7.585625 6.568567 6.140786 31 C 14.290369 13.516418 11.247601 10.248095 9.841685 32 H 1.080138 3.134247 4.462508 4.878385 5.454761 33 H 3.148375 1.079562 2.878858 4.062265 4.430162 34 H 5.124393 5.452075 4.160405 2.760530 2.221777 35 H 7.493529 6.979373 6.341505 5.358494 3.797323 36 H 5.965622 4.905605 2.759032 2.181998 2.211434 37 H 9.279676 9.333734 7.032238 5.738103 5.863476 38 H 11.218055 10.984454 8.576481 7.390479 7.388054 39 H 13.433163 13.002946 10.602675 9.479149 9.311337 40 H 12.390457 11.395977 9.304443 8.417432 7.853863 41 H 9.922479 9.004655 6.886820 5.943946 5.411295 42 H 4.143976 2.666197 1.086726 2.175073 2.895059 43 H 3.901603 3.177459 1.093324 2.121514 3.554842 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761748 2.373264 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332495 0.000000 21 C 2.640449 3.725282 4.037626 3.619200 2.644905 22 C 3.104461 4.126679 4.620537 4.559291 3.864348 23 C 4.749751 5.577260 6.283833 6.593596 6.128677 24 C 4.828615 5.531293 5.926189 6.116896 5.737511 25 C 6.068905 6.585900 6.784530 7.001872 6.783419 26 C 7.182652 7.699641 8.008484 8.321946 8.109916 27 C 8.373299 8.778746 8.951071 9.268163 9.157094 28 C 8.609054 8.897367 8.840926 9.080506 9.074399 29 C 7.713269 7.962085 7.756814 7.894300 7.917212 30 C 6.403876 6.757173 6.652806 6.765760 6.685291 31 C 9.967015 10.179471 10.037233 10.281472 10.348278 32 H 5.613265 6.302853 7.021096 6.631307 5.766144 33 H 5.521176 6.145577 6.051209 4.955981 3.929536 34 H 1.082010 2.111355 3.399436 3.843460 3.429401 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480134 4.377467 4.349915 3.676552 2.713125 37 H 5.576312 6.348207 7.142792 7.558693 7.137742 38 H 7.278282 7.885840 8.377495 8.742634 8.450985 39 H 9.257466 9.672587 9.916342 10.283675 10.164981 40 H 8.175797 8.322901 7.931053 7.993940 8.109389 41 H 5.812476 6.128316 5.869776 5.857791 5.795270 42 H 4.299121 5.240869 5.257938 4.248731 2.947536 43 H 4.684615 5.885940 6.293352 5.539525 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032154 2.508934 1.400089 27 C 7.277183 5.973752 4.413337 3.780067 2.421860 28 C 7.448059 6.309130 5.212713 4.271646 2.796001 29 C 6.485981 5.518661 4.950503 3.764364 2.421356 30 C 5.126644 4.133744 3.767913 2.485200 1.399609 31 C 8.826253 7.727456 6.624512 5.707398 4.231768 32 H 6.316482 7.332820 9.050959 9.468567 10.898728 33 H 5.016048 6.466418 8.799973 8.614028 9.790199 34 H 2.971214 3.096396 4.332390 4.714756 6.047628 35 H 4.850387 5.234651 6.645114 6.196265 6.860728 36 H 1.085227 2.126333 4.476437 3.904943 4.939080 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288681 4.841544 2.741224 2.737984 2.161548 39 H 8.219744 6.866713 5.076361 4.654756 3.404988 40 H 6.946439 6.154465 5.889950 4.632262 3.404487 41 H 4.473649 3.736781 4.030951 2.675085 2.145756 42 H 2.759265 4.155369 6.491051 6.216741 7.364355 43 H 3.070922 4.102888 6.084189 6.130023 7.410163 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925188 13.244528 13.626107 12.746483 11.371695 33 H 11.060853 12.184976 12.180627 11.044748 9.796985 34 H 7.017623 8.281351 8.690371 7.937575 6.609356 35 H 8.038201 8.858690 8.655765 7.581705 6.610491 36 H 6.244452 7.311357 7.309762 6.235526 4.948751 37 H 2.926238 4.256594 5.285912 5.303285 4.303236 38 H 1.084525 2.131927 3.385363 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405000 3.871142 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609024 9.726999 9.768405 8.695793 7.430426 43 H 8.481479 9.702590 9.978557 9.090943 7.778185 31 32 33 34 35 31 C 0.000000 32 H 15.036659 0.000000 33 H 13.469529 4.163366 0.000000 34 H 10.079690 5.524257 6.068533 0.000000 35 H 9.762621 8.060143 7.049513 4.189893 0.000000 36 H 8.627189 6.889811 4.887919 3.980462 5.092414 37 H 6.626446 9.743838 9.777978 5.032209 7.444334 38 H 4.584407 11.783612 11.266195 6.953022 8.479430 39 H 2.673774 14.058536 13.157754 9.085251 9.811599 40 H 2.675435 13.216643 11.232020 8.522283 7.679866 41 H 4.599264 10.741109 8.923793 6.170468 5.859667 42 H 11.075181 5.193274 2.573655 4.776636 6.230780 43 H 11.339727 4.807812 3.535401 4.763002 7.301811 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585214 2.284107 0.000000 39 H 8.302916 4.712427 2.456400 0.000000 40 H 6.564847 6.320954 4.954605 4.299223 0.000000 41 H 4.165117 4.771866 4.293353 4.954500 2.479074 42 H 2.498141 7.499389 8.825810 10.684654 8.971263 43 H 3.209682 6.966421 8.491387 10.557111 9.544183 41 42 43 41 H 0.000000 42 H 6.631348 0.000000 43 H 7.174258 1.778603 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): 0.3240876 0.0641934 0.0618321 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 2862.2133681036 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 = 2862.1792758855 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000035 0.000021 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 625. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2417 2005. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1515. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2423 2000. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001247 -0.000000334 0.000000107 2 9 -0.000000236 -0.000001780 0.000000073 3 9 -0.000001112 0.000000776 -0.000000162 4 8 0.000001028 0.000000496 0.000000073 5 1 0.000001079 0.000000464 0.000000039 6 7 0.000000112 0.000001339 -0.000000037 7 7 0.000000608 0.000001120 0.000000084 8 7 0.000000160 0.000001218 -0.000000080 9 7 -0.000000109 0.000000000 -0.000000007 10 7 -0.000000866 -0.000001021 -0.000000148 11 6 0.000000475 0.000001079 0.000000029 12 6 -0.000000054 0.000001462 0.000000073 13 6 0.000000218 0.000001356 -0.000000016 14 6 0.000000226 0.000000406 -0.000000057 15 6 -0.000000147 0.000000227 0.000000052 16 6 -0.000000017 -0.000000699 -0.000000021 17 6 -0.000000541 -0.000001081 -0.000000027 18 6 -0.000001070 -0.000001011 -0.000000030 19 6 -0.000001453 -0.000000402 -0.000000066 20 6 -0.000001052 0.000000227 -0.000000138 21 6 0.000000052 0.000000480 -0.000000113 22 6 0.000000351 0.000000073 0.000000138 23 6 0.000001220 -0.000000479 0.000000143 24 6 0.000000442 -0.000000285 0.000000007 25 6 0.000000233 -0.000000475 0.000000021 26 6 0.000000679 -0.000000682 -0.000000008 27 6 0.000000339 -0.000001015 -0.000000028 28 6 -0.000000340 -0.000000772 -0.000000099 29 6 -0.000000714 -0.000000479 -0.000000155 30 6 -0.000000469 -0.000000495 -0.000000079 31 6 -0.000000649 -0.000000827 0.000000360 32 1 0.000000879 0.000000841 0.000000017 33 1 -0.000000638 0.000001784 -0.000000106 34 1 0.000000504 -0.000000809 0.000000076 35 1 -0.000001508 -0.000001432 -0.000000072 36 1 -0.000000352 0.000000791 -0.000000012 37 1 0.000001510 -0.000000793 0.000000122 38 1 0.000001158 -0.000000797 0.000000105 39 1 0.000000657 -0.000001049 0.000000120 40 1 -0.000001319 -0.000000414 -0.000000056 41 1 -0.000000814 -0.000000210 -0.000000050 42 1 -0.000000322 0.000001539 -0.000000060 43 1 0.000000604 0.000001666 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001784 RMS 0.000000700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000101 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 26 42 DE= 1.27D-11 DEPred=-2.16D-11 R=-5.90D-01 Trust test=-5.90D-01 RLast= 7.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00159 0.00217 0.00338 0.00869 0.01078 Eigenvalues --- 0.01260 0.01552 0.01569 0.01651 0.01812 Eigenvalues --- 0.01854 0.01879 0.01948 0.02062 0.02096 Eigenvalues --- 0.02106 0.02152 0.02154 0.02170 0.02199 Eigenvalues --- 0.02212 0.02229 0.02247 0.02263 0.02385 Eigenvalues --- 0.02441 0.02518 0.02536 0.02629 0.02769 Eigenvalues --- 0.03311 0.04008 0.04469 0.05213 0.05381 Eigenvalues --- 0.05753 0.05821 0.06370 0.06867 0.07276 Eigenvalues --- 0.07985 0.08198 0.09207 0.10066 0.11921 Eigenvalues --- 0.12926 0.13895 0.15613 0.15864 0.15927 Eigenvalues --- 0.15993 0.16003 0.16009 0.16023 0.16127 Eigenvalues --- 0.16344 0.17363 0.18465 0.20096 0.20780 Eigenvalues --- 0.21985 0.22560 0.22884 0.23015 0.23774 Eigenvalues --- 0.24145 0.24384 0.24490 0.24901 0.25007 Eigenvalues --- 0.25268 0.25434 0.25926 0.26686 0.27580 Eigenvalues --- 0.29030 0.30035 0.30871 0.31203 0.32575 Eigenvalues --- 0.33115 0.33521 0.34345 0.34730 0.34927 Eigenvalues --- 0.35020 0.35153 0.35279 0.35315 0.35400 Eigenvalues --- 0.35425 0.35502 0.35595 0.35825 0.35941 Eigenvalues --- 0.36035 0.36374 0.36666 0.40093 0.42008 Eigenvalues --- 0.42433 0.42674 0.43590 0.45823 0.46452 Eigenvalues --- 0.46600 0.47702 0.48243 0.48817 0.50277 Eigenvalues --- 0.50617 0.51134 0.51151 0.52700 0.53804 Eigenvalues --- 0.54151 0.56697 0.57288 0.58286 0.60606 Eigenvalues --- 0.64462 0.68966 1.28466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.16828762D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33190 0.66810 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 -0.00000 0.00000 0.00000 3.29372 R2 3.24114 -0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 -0.00000 -0.00000 -0.00000 2.55324 R5 1.84779 0.00000 0.00000 -0.00000 0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 0.00000 -0.00000 2.60220 R7 2.55891 0.00000 -0.00000 0.00000 -0.00000 2.55891 R8 2.49689 0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 0.00000 2.60146 R15 2.19126 -0.00000 -0.00000 0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 -0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95665 0.00000 -0.00000 -0.00000 -0.00000 2.95665 R22 2.78150 0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80238 0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 -0.00000 -0.00000 0.00000 -0.00000 2.98858 R26 2.54340 0.00000 -0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 -0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54469 -0.00000 -0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 -0.00000 -0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 -0.00000 -0.00000 -0.00000 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-0.00000 0.00100 D110 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 -0.00000 -0.00000 -0.00000 -0.00000 0.00191 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=-2.695524D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675975 5.266853 7.282239 2 9 0 -1.112125 8.030606 3.892265 3 9 0 3.895903 9.709997 3.958730 4 8 0 3.114761 5.646230 4.846703 5 1 0 3.306553 5.419898 3.914985 6 7 0 5.274106 7.430740 0.934985 7 7 0 4.410505 6.014525 2.459423 8 7 0 4.980444 7.078957 3.073780 9 7 0 2.050523 7.512676 8.466839 10 7 0 -0.484175 9.387390 15.401899 11 6 0 4.610246 6.276181 1.179760 12 6 0 5.484045 7.909618 2.148421 13 6 0 4.949458 7.185158 4.522135 14 6 0 3.544685 6.939809 5.041679 15 6 0 2.434314 8.036705 4.932847 16 6 0 1.071788 7.565195 4.585926 17 6 0 0.122037 8.444052 4.215715 18 6 0 0.362433 9.864343 4.399344 19 6 0 1.650017 10.255198 4.347634 20 6 0 2.671520 9.404771 4.441685 21 6 0 3.085505 7.562558 6.293818 22 6 0 2.306319 6.890290 7.353248 23 6 0 1.026410 5.483207 8.854803 24 6 0 1.324887 6.728192 9.334688 25 6 0 0.937755 7.281967 10.646717 26 6 0 0.400366 6.469932 11.652730 27 6 0 0.030935 7.006658 12.875458 28 6 0 0.201111 8.375257 13.112422 29 6 0 0.743945 9.195425 12.117799 30 6 0 1.108035 8.648372 10.897410 31 6 0 -0.177923 8.935559 14.378843 32 1 0 4.264348 5.609169 0.403779 33 1 0 5.980241 8.834824 2.399894 34 1 0 0.846366 6.508834 4.649424 35 1 0 -0.458764 10.489130 4.744788 36 1 0 3.720711 8.340015 6.705876 37 1 0 0.459395 4.694672 9.327257 38 1 0 0.277533 5.404656 11.490578 39 1 0 -0.383097 6.371228 13.650024 40 1 0 0.876432 10.255195 12.304030 41 1 0 1.529350 9.276656 10.121837 42 1 0 5.323217 8.167815 4.797208 43 1 0 5.598911 6.417485 4.951377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186882 0.000000 3 F 5.976230 5.282529 0.000000 4 O 2.854096 4.945985 4.232361 0.000000 5 H 3.744410 5.132351 4.330612 0.977809 0.000000 6 N 7.610295 7.063235 4.029577 4.811319 4.098189 7 N 5.594302 6.051203 4.021101 2.741113 1.921185 8 N 5.649280 6.220526 2.980224 2.945630 2.502402 9 N 2.566571 5.585457 5.343847 4.209704 5.164950 10 N 9.358096 11.606329 12.257051 11.762686 12.730272 11 C 6.846089 6.571241 4.474824 4.009961 3.148696 12 C 6.916769 6.823861 3.006788 4.244662 3.749790 13 C 4.691882 6.152585 2.793245 2.416559 2.486747 14 C 3.363178 4.919031 2.995009 1.377024 1.906902 15 C 3.710364 3.695954 2.425913 2.486926 2.940157 16 C 3.594095 2.338214 3.601274 2.814991 3.169643 17 C 4.681119 1.341161 3.988825 4.145160 4.401941 18 C 5.583313 2.407081 3.564180 5.056473 5.353087 19 C 5.787587 3.575695 2.343608 4.861803 5.129466 20 C 5.116856 4.062777 1.351119 3.806196 4.069385 21 C 2.869497 4.858665 3.274275 2.401522 3.209159 22 C 1.742964 4.996447 4.690445 2.912736 3.870940 23 C 1.715139 5.974057 7.076106 4.522460 5.441035 24 C 2.543880 6.103710 6.663499 4.951394 5.917079 25 C 3.990660 7.098246 7.705527 6.407430 7.375278 26 C 4.709115 8.059041 9.050659 7.373495 8.331938 27 C 6.084175 9.113332 10.087322 8.707563 9.671482 28 C 6.769670 9.319585 9.961079 9.179273 10.147452 29 C 6.299603 8.512415 8.761851 8.431274 9.386572 30 C 4.982639 7.374470 7.552784 7.046337 8.000675 31 C 8.201105 10.566929 11.214926 10.607693 11.575568 32 H 7.357314 6.851230 5.439689 4.589390 3.644415 33 H 7.422561 7.292159 2.745972 4.936090 4.594108 34 H 3.026959 2.593215 4.474838 2.434876 2.788854 35 H 6.186108 2.682912 4.493113 6.019481 6.368932 36 H 3.735969 5.600754 3.074794 3.328690 4.060503 37 H 2.447357 6.567897 8.110743 5.294506 6.158324 38 H 4.436750 8.158500 9.399856 7.228367 8.158726 39 H 6.782928 9.924660 11.107583 9.500478 10.454163 40 H 7.123287 8.925299 8.891484 9.047895 9.983069 41 H 4.915622 6.880232 6.616059 6.597011 7.520508 42 H 5.281413 6.500105 2.262431 3.352330 3.520838 43 H 4.705986 6.982971 3.837476 2.603227 2.706325 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193108 6.625935 6.152856 0.000000 10 N 15.693244 14.242254 13.681135 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821932 15.424072 12 C 1.321297 2.200134 1.341604 7.202016 14.610207 13 C 3.610174 2.432208 1.452574 4.906300 12.358943 14 C 4.482951 2.876428 2.439958 3.780532 11.382291 15 C 4.941104 3.756643 3.294873 3.593189 10.951849 16 C 5.568386 4.251309 4.219076 4.002770 11.078208 17 C 6.191430 5.232410 5.174130 4.760103 11.242246 18 C 6.484500 5.913652 5.553514 4.992445 11.045382 19 C 5.723440 5.400828 4.775244 4.964845 11.291796 20 C 4.792410 4.295020 3.551296 4.490827 11.405482 21 C 5.790029 4.342190 3.767400 2.407426 9.951371 22 C 7.091822 5.398526 5.049791 1.301108 8.877114 23 C 9.195614 7.255017 7.183385 2.306094 7.771035 24 C 9.308325 7.569652 7.258451 1.376635 6.866956 25 C 10.636908 8.983217 8.586846 2.458322 5.391331 26 C 11.812982 10.040194 9.744045 3.736339 4.832209 27 C 13.047819 11.342784 10.980700 4.875522 3.509434 28 C 13.225633 11.695231 11.193603 5.074033 2.595330 29 C 12.193925 10.809533 10.208900 4.227091 3.511473 30 C 10.866862 9.436265 8.869488 2.843548 4.834429 31 C 14.585144 13.101858 12.564242 6.476292 1.159563 32 H 2.149399 2.100321 3.130811 8.575389 16.179216 33 H 2.148496 3.228266 2.129973 7.348373 14.530869 34 H 5.852508 4.212307 4.460750 4.126785 11.210359 35 H 7.532208 6.996768 6.633742 5.386043 10.713939 36 H 6.045081 4.890407 4.045901 2.564177 9.715909 37 H 10.054737 8.032460 8.076551 3.348605 7.733900 38 H 11.852903 9.950636 9.785865 4.090261 5.633898 39 H 13.957031 12.179302 11.879621 5.838734 3.489487 40 H 12.512884 11.286684 10.589094 4.860446 3.493012 41 H 10.091028 8.812215 8.149542 2.474321 5.652045 42 H 3.932233 3.306802 2.067198 4.960436 12.152063 43 H 4.154947 2.790075 2.084566 5.113607 12.451414 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060817 3.615603 1.517732 0.000000 15 C 4.681857 4.131590 2.686963 1.564592 0.000000 16 C 5.077815 5.052531 3.896771 2.591146 1.482954 17 C 5.836155 5.771521 4.998270 3.828770 2.454961 18 C 6.425305 5.926088 5.313560 4.369465 2.813819 19 C 5.884807 5.003804 4.510201 3.881143 2.424728 20 C 4.918016 3.924900 3.181534 2.682992 1.472790 21 C 5.489370 4.801849 2.599156 1.471908 1.581489 22 C 6.617942 6.182814 3.884370 2.622852 2.681229 23 C 8.507583 8.410323 6.087606 4.796176 4.887155 24 C 8.803451 8.386704 6.042102 4.837583 4.724325 25 C 10.204022 9.658351 7.322134 6.191091 5.954631 26 C 11.289097 10.874206 8.488296 7.335770 7.193646 27 C 12.581456 12.067356 9.695449 8.585977 8.361956 28 C 12.893216 12.179307 9.887172 8.853073 8.485710 29 C 11.962899 11.113521 8.911881 7.937470 7.471514 30 C 10.598372 9.810201 7.585622 6.568565 6.140780 31 C 14.290369 13.516422 11.247606 10.248096 9.841675 32 H 1.080138 3.134247 4.462508 4.878384 5.454760 33 H 3.148375 1.079563 2.878858 4.062271 4.430174 34 H 5.124401 5.452089 4.160407 2.760530 2.221778 35 H 7.493545 6.979397 6.341504 5.358491 3.797322 36 H 5.965621 4.905608 2.759029 2.181998 2.211435 37 H 9.279679 9.333738 7.032239 5.738103 5.863474 38 H 11.218062 10.984466 8.576495 7.390485 7.388046 39 H 13.433167 13.002956 10.602687 9.479154 9.311326 40 H 12.390452 11.395974 9.304438 8.417429 7.853855 41 H 9.922474 9.004652 6.886811 5.943941 5.411290 42 H 4.143975 2.666196 1.086727 2.175073 2.895055 43 H 3.901604 3.177454 1.093325 2.121514 3.554841 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452149 0.000000 19 C 2.761747 2.373263 1.346593 0.000000 20 C 2.442127 2.733845 2.354758 1.332494 0.000000 21 C 2.640447 3.725277 4.037619 3.619195 2.644906 22 C 3.104454 4.126666 4.620523 4.559282 3.864348 23 C 4.749742 5.577242 6.283815 6.593584 6.128675 24 C 4.828600 5.531267 5.926161 6.116878 5.737506 25 C 6.068886 6.585865 6.784492 7.001847 6.783411 26 C 7.182627 7.699597 8.008437 8.321916 8.109906 27 C 8.373272 8.778699 8.951021 9.268130 9.157083 28 C 8.609031 8.897324 8.840879 9.080475 9.074387 29 C 7.713251 7.962051 7.756775 7.894273 7.917203 30 C 6.403860 6.757144 6.652772 6.765738 6.685284 31 C 9.966991 10.179427 10.037183 10.281438 10.348266 32 H 5.613273 6.302869 7.021110 6.631312 5.766141 33 H 5.521196 6.145605 6.051238 4.956006 3.929553 34 H 1.082010 2.111355 3.399437 3.843458 3.429401 35 H 3.304121 2.190797 1.088143 2.158567 3.326618 36 H 3.480133 4.377463 4.349908 3.676548 2.713129 37 H 5.576303 6.348190 7.142774 7.558682 7.137741 38 H 7.278255 7.885793 8.377447 8.742604 8.450975 39 H 9.257436 9.672535 9.916287 10.283639 10.164968 40 H 8.175781 8.322872 7.931017 7.993915 8.109380 41 H 5.812467 6.128298 5.869753 5.857775 5.795265 42 H 4.299120 5.240869 5.257935 4.248727 2.947533 43 H 4.684617 5.885943 6.293352 5.539523 4.213464 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092761 4.721748 3.032153 2.508935 1.400089 27 C 7.277185 5.973753 4.413337 3.780067 2.421860 28 C 7.448059 6.309130 5.212715 4.271647 2.796002 29 C 6.485979 5.518660 4.950504 3.764364 2.421356 30 C 5.126641 4.133743 3.767915 2.485200 1.399609 31 C 8.826252 7.727456 6.624513 5.707399 4.231769 32 H 6.316483 7.332821 9.050962 9.468568 10.898727 33 H 5.016054 6.466423 8.799979 8.614035 9.790206 34 H 2.971213 3.096391 4.332382 4.714743 6.047612 35 H 4.850377 5.234634 6.645090 6.196228 6.860679 36 H 1.085227 2.126334 4.476437 3.904945 4.939083 37 H 4.931833 3.482611 1.080050 2.210054 2.943451 38 H 6.288686 4.841548 2.741222 2.737984 2.161548 39 H 8.219747 6.866715 5.076361 4.654756 3.404989 40 H 6.946435 6.154462 5.889952 4.632262 3.404487 41 H 4.473643 3.736778 4.030953 2.675084 2.145756 42 H 2.759262 4.155367 6.491051 6.216742 7.364357 43 H 3.070920 4.102888 6.084190 6.130028 7.410170 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925190 13.244529 13.626105 12.746479 11.371692 33 H 11.060863 12.184986 12.180633 11.044750 9.796987 34 H 7.017601 8.281328 8.690352 7.937562 6.609344 35 H 8.038141 8.858623 8.655703 7.581653 6.610447 36 H 6.244458 7.311363 7.309764 6.235525 4.948749 37 H 2.926236 4.256594 5.285914 5.303289 4.303239 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609032 9.727007 9.768408 8.695790 7.430422 43 H 8.481495 9.702606 9.978566 9.090944 7.778184 31 32 33 34 35 31 C 0.000000 32 H 15.036657 0.000000 33 H 13.469534 4.163366 0.000000 34 H 10.079671 5.524265 6.068549 0.000000 35 H 9.762554 8.060159 7.049542 4.189894 0.000000 36 H 8.627192 6.889811 4.887924 3.980462 5.092403 37 H 6.626448 9.743841 9.777983 5.032202 7.444311 38 H 4.584407 11.783617 11.266209 6.952997 8.479368 39 H 2.673774 14.058538 13.157766 9.085225 9.811527 40 H 2.675435 13.216638 11.232018 8.522272 7.679819 41 H 4.599264 10.741104 8.923791 6.170463 5.859637 42 H 11.075184 5.193273 2.573655 4.776636 6.230775 43 H 11.339737 4.807814 3.535393 4.763004 7.301808 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585224 2.284100 0.000000 39 H 8.302924 4.712425 2.456400 0.000000 40 H 6.564843 6.320959 4.954605 4.299223 0.000000 41 H 4.165110 4.771870 4.293353 4.954500 2.479074 42 H 2.498138 7.499388 8.825824 10.684666 8.971256 43 H 3.209677 6.966422 8.491410 10.557132 9.544178 41 42 43 41 H 0.000000 42 H 6.631336 0.000000 43 H 7.174249 1.778603 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): 0.3240882 0.0641935 0.0618321 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 2862.2139174975 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 = 2862.1798252689 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000028 -0.000021 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2698 2495. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1879 5. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001205 -0.000000193 0.000000065 2 9 -0.000000325 -0.000001823 -0.000000003 3 9 -0.000001105 0.000000788 -0.000000033 4 8 0.000000992 0.000000401 0.000000123 5 1 0.000001050 0.000000494 0.000000043 6 7 -0.000000067 0.000001361 -0.000000064 7 7 0.000000797 0.000000958 0.000000041 8 7 0.000000182 0.000001288 -0.000000033 9 7 0.000000077 0.000000014 0.000000005 10 7 -0.000000822 -0.000001051 -0.000000021 11 6 0.000000660 0.000001105 -0.000000011 12 6 -0.000000181 0.000001485 -0.000000078 13 6 0.000000190 0.000001341 -0.000000003 14 6 0.000000424 0.000000569 0.000000093 15 6 -0.000000533 0.000000180 0.000000007 16 6 0.000000157 -0.000000669 0.000000083 17 6 -0.000000397 -0.000001010 -0.000000029 18 6 -0.000001359 -0.000001251 -0.000000069 19 6 -0.000001279 -0.000000121 -0.000000186 20 6 -0.000000920 -0.000000025 -0.000000012 21 6 -0.000000016 0.000000392 -0.000000080 22 6 0.000000331 0.000000062 -0.000000021 23 6 0.000001072 -0.000000513 0.000000122 24 6 0.000000472 -0.000000352 0.000000052 25 6 0.000000186 -0.000000498 0.000000035 26 6 0.000000615 -0.000000734 0.000000070 27 6 0.000000393 -0.000000903 0.000000045 28 6 -0.000000332 -0.000000787 -0.000000017 29 6 -0.000000781 -0.000000506 -0.000000075 30 6 -0.000000489 -0.000000359 -0.000000005 31 6 -0.000000592 -0.000000890 -0.000000043 32 1 0.000000949 0.000000848 0.000000076 33 1 -0.000000701 0.000001766 -0.000000099 34 1 0.000000515 -0.000000685 0.000000057 35 1 -0.000001501 -0.000001401 -0.000000089 36 1 -0.000000383 0.000000793 -0.000000065 37 1 0.000001524 -0.000000785 0.000000120 38 1 0.000001192 -0.000000787 0.000000123 39 1 0.000000731 -0.000001063 0.000000084 40 1 -0.000001319 -0.000000458 -0.000000099 41 1 -0.000000859 -0.000000196 -0.000000054 42 1 -0.000000321 0.000001520 -0.000000068 43 1 0.000000569 0.000001691 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001823 RMS 0.000000703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000044 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 26 43 DE= -2.27D-11 DEPred=-2.70D-11 R= 8.44D-01 Trust test= 8.44D-01 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00204 0.00242 0.00331 0.00866 0.01060 Eigenvalues --- 0.01276 0.01539 0.01566 0.01585 0.01812 Eigenvalues --- 0.01858 0.01906 0.01957 0.02056 0.02093 Eigenvalues --- 0.02111 0.02151 0.02154 0.02173 0.02198 Eigenvalues --- 0.02213 0.02230 0.02242 0.02268 0.02388 Eigenvalues --- 0.02417 0.02518 0.02536 0.02615 0.02772 Eigenvalues --- 0.03282 0.03600 0.04249 0.05172 0.05369 Eigenvalues --- 0.05676 0.05817 0.06408 0.06845 0.07089 Eigenvalues --- 0.07718 0.08109 0.09219 0.10304 0.12273 Eigenvalues --- 0.12814 0.13865 0.15678 0.15865 0.15916 Eigenvalues --- 0.15989 0.16003 0.16007 0.16019 0.16090 Eigenvalues --- 0.16348 0.17362 0.18372 0.19599 0.20874 Eigenvalues --- 0.21993 0.22449 0.22894 0.22919 0.23830 Eigenvalues --- 0.24060 0.24379 0.24520 0.24894 0.25002 Eigenvalues --- 0.25241 0.25330 0.25922 0.26418 0.27648 Eigenvalues --- 0.29373 0.30023 0.30884 0.31274 0.32601 Eigenvalues --- 0.33156 0.33626 0.34344 0.34738 0.34963 Eigenvalues --- 0.35007 0.35162 0.35272 0.35311 0.35399 Eigenvalues --- 0.35425 0.35499 0.35585 0.35796 0.35999 Eigenvalues --- 0.36038 0.36308 0.36479 0.39995 0.41691 Eigenvalues --- 0.42427 0.42561 0.44561 0.45834 0.46232 Eigenvalues --- 0.46602 0.47645 0.48109 0.48737 0.49918 Eigenvalues --- 0.50517 0.51093 0.51527 0.52696 0.53598 Eigenvalues --- 0.53985 0.56696 0.57519 0.58193 0.60820 Eigenvalues --- 0.64428 0.67711 1.28392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-4.70389313D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79201 0.20799 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 -0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55324 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 -0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 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0.00000 2.51805 R32 2.79109 -0.00000 -0.00000 0.00000 0.00000 2.79109 R33 2.05078 -0.00000 -0.00000 0.00000 0.00000 2.05078 R34 2.58372 0.00000 -0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 -0.00000 -0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 0.00000 -0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 0.00000 -0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 -0.00000 -0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 -0.00000 -0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 0.00000 -0.00000 0.00000 0.00000 2.64438 R42 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 R43 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71321 -0.00000 -0.00000 0.00000 0.00000 2.71321 R45 2.61928 -0.00000 -0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 -0.00000 -0.00000 0.00000 0.00000 2.04872 R47 2.04733 -0.00000 -0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86620 -0.00000 0.00000 -0.00000 -0.00000 1.86619 A3 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-0.00000 0.00000 0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.582526D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675991 5.266845 7.282250 2 9 0 -1.112107 8.030619 3.892243 3 9 0 3.895933 9.709994 3.958769 4 8 0 3.114754 5.646228 4.846706 5 1 0 3.306534 5.419900 3.914984 6 7 0 5.274082 7.430752 0.934982 7 7 0 4.410476 6.014533 2.459415 8 7 0 4.980434 7.078952 3.073777 9 7 0 2.050527 7.512673 8.466844 10 7 0 -0.484203 9.387393 15.401892 11 6 0 4.610209 6.276199 1.179753 12 6 0 5.484038 7.909615 2.148421 13 6 0 4.949460 7.185141 4.522133 14 6 0 3.544687 6.939802 5.041684 15 6 0 2.434321 8.036708 4.932857 16 6 0 1.071796 7.565204 4.585931 17 6 0 0.122053 8.444062 4.215701 18 6 0 0.362454 9.864353 4.399320 19 6 0 1.650041 10.255205 4.347623 20 6 0 2.671537 9.404772 4.441696 21 6 0 3.085513 7.562552 6.293824 22 6 0 2.306326 6.890285 7.353254 23 6 0 1.026426 5.483200 8.854813 24 6 0 1.324895 6.728188 9.334695 25 6 0 0.937757 7.281965 10.646721 26 6 0 0.400397 6.469925 11.652745 27 6 0 0.030959 7.006652 12.875471 28 6 0 0.201098 8.375257 13.112420 29 6 0 0.743904 9.195431 12.117786 30 6 0 1.108003 8.648377 10.897401 31 6 0 -0.177944 8.935561 14.378838 32 1 0 4.264295 5.609199 0.403768 33 1 0 5.980249 8.834812 2.399898 34 1 0 0.846366 6.508846 4.649438 35 1 0 -0.458745 10.489146 4.744747 36 1 0 3.720724 8.340005 6.705882 37 1 0 0.459414 4.694663 9.327270 38 1 0 0.277595 5.404643 11.490604 39 1 0 -0.383050 6.371217 13.650045 40 1 0 0.876364 10.255207 12.304006 41 1 0 1.529296 9.276665 10.121819 42 1 0 5.323232 8.167791 4.797212 43 1 0 5.598906 6.417457 4.951364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186914 0.000000 3 F 5.976223 5.282536 0.000000 4 O 2.854093 4.945975 4.232360 0.000000 5 H 3.744406 5.132325 4.330614 0.977809 0.000000 6 N 7.610293 7.063190 4.029582 4.811321 4.098192 7 N 5.594299 6.051158 4.021100 2.741113 1.921186 8 N 5.649277 6.220500 2.980224 2.945631 2.502404 9 N 2.566571 5.585471 5.343826 4.209703 5.164948 10 N 9.358095 11.606339 12.257028 11.762685 12.730269 11 C 6.846087 6.571187 4.474826 4.009962 3.148699 12 C 6.916766 6.823833 3.006793 4.244664 3.749793 13 C 4.691877 6.152576 2.793239 2.416557 2.486747 14 C 3.363175 4.919027 2.995003 1.377024 1.906901 15 C 3.710371 3.695953 2.425911 2.486927 2.940155 16 C 3.594112 2.338214 3.601278 2.814987 3.169630 17 C 4.681149 1.341161 3.988830 4.145154 4.401921 18 C 5.583345 2.407080 3.564181 5.056470 5.353069 19 C 5.787612 3.575698 2.343607 4.861805 5.129457 20 C 5.116864 4.062777 1.351119 3.806196 4.069380 21 C 2.869497 4.858672 3.274259 2.401521 3.209156 22 C 1.742964 4.996463 4.690431 2.912734 3.870937 23 C 1.715139 5.974092 7.076095 4.522457 5.441031 24 C 2.543880 6.103735 6.663482 4.951392 5.917075 25 C 3.990660 7.098267 7.705507 6.407428 7.375275 26 C 4.709115 8.059083 9.050640 7.373491 8.331934 27 C 6.084174 9.113368 10.087302 8.707560 9.671479 28 C 6.769669 9.319600 9.961057 9.179271 10.147448 29 C 6.299602 8.512409 8.761827 8.431274 9.386569 30 C 4.982639 7.374466 7.552761 7.046337 8.000672 31 C 8.201105 10.566941 11.214903 10.607691 11.575565 32 H 7.357312 6.851163 5.439691 4.589391 3.644417 33 H 7.422560 7.292142 2.745978 4.936092 4.594111 34 H 3.026969 2.593213 4.474845 2.434873 2.788845 35 H 6.186150 2.682909 4.493112 6.019481 6.368916 36 H 3.735967 5.600762 3.074768 3.328689 4.060502 37 H 2.447357 6.567937 8.110735 5.294503 6.158320 38 H 4.436750 8.158561 9.399839 7.228362 8.158721 39 H 6.782927 9.924708 11.107563 9.500475 10.454160 40 H 7.123286 8.925277 8.891459 9.047895 9.983067 41 H 4.915621 6.880207 6.616036 6.597012 7.520506 42 H 5.281408 6.500106 2.262424 3.352329 3.520838 43 H 4.705975 6.982960 3.837469 2.603221 2.706321 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354725 0.000000 9 N 8.193104 6.625932 6.152856 0.000000 10 N 15.693240 14.242253 13.681140 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821926 15.424066 12 C 1.321297 2.200134 1.341604 7.202015 14.610209 13 C 3.610174 2.432208 1.452575 4.906305 12.358954 14 C 4.482950 2.876426 2.439957 3.780531 11.382292 15 C 4.941096 3.756633 3.294870 3.593184 10.951841 16 C 5.568367 4.251286 4.219065 4.002769 11.078200 17 C 6.191391 5.232372 5.174107 4.760116 11.242254 18 C 6.484454 5.913613 5.553491 4.992468 11.045402 19 C 5.723403 5.400799 4.775227 4.964861 11.291809 20 C 4.792394 4.295004 3.551288 4.490824 11.405476 21 C 5.790025 4.342185 3.767399 2.407426 9.951373 22 C 7.091819 5.398523 5.049790 1.301108 8.877115 23 C 9.195612 7.255014 7.183384 2.306094 7.771034 24 C 9.308321 7.569649 7.258450 1.376635 6.866956 25 C 10.636904 8.983214 8.586847 2.458323 5.391331 26 C 11.812977 10.040190 9.744042 3.736338 4.832209 27 C 13.047814 11.342781 10.980698 4.875521 3.509434 28 C 13.225628 11.695229 11.193606 5.074034 2.595330 29 C 12.193921 10.809532 10.208907 4.227093 3.511474 30 C 10.866858 9.436263 8.869494 2.843551 4.834429 31 C 14.585139 13.101856 12.564246 6.476293 1.159563 32 H 2.149398 2.100321 3.130811 8.575381 16.179206 33 H 2.148496 3.228266 2.129973 7.348374 14.530875 34 H 5.852501 4.212294 4.460746 4.126774 11.210340 35 H 7.532157 6.996729 6.633720 5.386078 10.713974 36 H 6.045076 4.890405 4.045901 2.564180 9.715916 37 H 10.054735 8.032458 8.076549 3.348605 7.733897 38 H 11.852897 9.950631 9.785857 4.090258 5.633898 39 H 13.957026 12.179299 11.879617 5.838732 3.489486 40 H 12.512881 11.286684 10.589104 4.860449 3.493013 41 H 10.091025 8.812215 8.149552 2.474326 5.652045 42 H 3.932234 3.306802 2.067198 4.960441 12.152077 43 H 4.154949 2.790076 2.084567 5.113618 12.451437 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060815 3.615604 1.517732 0.000000 15 C 4.681845 4.131587 2.686966 1.564596 0.000000 16 C 5.077790 5.052520 3.896768 2.591145 1.482953 17 C 5.836108 5.771496 4.998264 3.828769 2.454960 18 C 6.425253 5.926058 5.313557 4.369466 2.813819 19 C 5.884768 5.003781 4.510202 3.881147 2.424732 20 C 4.917997 3.924891 3.181535 2.682993 1.472789 21 C 5.489364 4.801847 2.599158 1.471907 1.581488 22 C 6.617938 6.182813 3.884372 2.622851 2.681229 23 C 8.507580 8.410321 6.087604 4.796174 4.887158 24 C 8.803446 8.386702 6.042105 4.837582 4.724323 25 C 10.204017 9.658350 7.322139 6.191091 5.954627 26 C 11.289092 10.874203 8.488294 7.335766 7.193646 27 C 12.581451 12.067353 9.695450 8.585975 8.361954 28 C 12.893209 12.179308 9.887181 8.853073 8.485702 29 C 11.962892 11.113525 8.911897 7.937472 7.471502 30 C 10.598366 9.810204 7.585637 6.568568 6.140769 31 C 14.290362 13.516423 11.247616 10.248096 9.841667 32 H 1.080138 3.134247 4.462508 4.878381 5.454746 33 H 3.148374 1.079562 2.878858 4.062272 4.430176 34 H 5.124389 5.452087 4.160405 2.760529 2.221777 35 H 7.493491 6.979367 6.341505 5.358497 3.797324 36 H 5.965617 4.905605 2.759033 2.181997 2.211434 37 H 9.279676 9.333737 7.032235 5.738101 5.863479 38 H 11.218058 10.984459 8.576485 7.390479 7.388050 39 H 13.433163 13.002952 10.602684 9.479150 9.311327 40 H 12.390445 11.395981 9.304459 8.417433 7.853840 41 H 9.922467 9.004659 6.886833 5.943946 5.411274 42 H 4.143975 2.666197 1.086726 2.175073 2.895063 43 H 3.901605 3.177455 1.093325 2.121513 3.554845 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413311 1.452148 0.000000 19 C 2.761750 2.373265 1.346595 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640447 3.725285 4.037633 3.619207 2.644906 22 C 3.104458 4.126683 4.620546 4.559300 3.864349 23 C 4.749754 5.577272 6.283851 6.593610 6.128681 24 C 4.828604 5.531288 5.926192 6.116899 5.737507 25 C 6.068886 6.585884 6.784521 7.001867 6.783409 26 C 7.182637 7.699631 8.008480 8.321944 8.109909 27 C 8.373278 8.778727 8.951060 9.268155 9.157084 28 C 8.609025 8.897336 8.840903 9.080490 9.074383 29 C 7.713235 7.962047 7.756783 7.894278 7.917193 30 C 6.403845 6.757141 6.652781 6.765744 6.685274 31 C 9.966983 10.179436 10.037204 10.281452 10.348260 32 H 5.613243 6.302813 7.021049 6.631267 5.766118 33 H 5.521192 6.145591 6.051220 4.955992 3.929551 34 H 1.082010 2.111355 3.399435 3.843462 3.429402 35 H 3.304121 2.190795 1.088143 2.158567 3.326616 36 H 3.480133 4.377471 4.349924 3.676562 2.713127 37 H 5.576317 6.348224 7.142814 7.558710 7.137748 38 H 7.278276 7.885841 8.377501 8.742639 8.450982 39 H 9.257448 9.672573 9.916335 10.283670 10.164971 40 H 8.175757 8.322855 7.931012 7.993911 8.109365 41 H 5.812440 6.128278 5.869744 5.857769 5.795249 42 H 4.299123 5.240872 5.257942 4.248737 2.947541 43 H 4.684613 5.885936 6.293352 5.539527 4.213467 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862027 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032154 2.508934 1.400089 27 C 7.277184 5.973752 4.413337 3.780067 2.421860 28 C 7.448060 6.309130 5.212713 4.271646 2.796002 29 C 6.485982 5.518661 4.950502 3.764364 2.421356 30 C 5.126645 4.133744 3.767913 2.485200 1.399609 31 C 8.826254 7.727456 6.624511 5.707399 4.231768 32 H 6.316476 7.332815 9.050958 9.468562 10.898720 33 H 5.016054 6.466424 8.799978 8.614035 9.790207 34 H 2.971209 3.096386 4.332384 4.714736 6.047601 35 H 4.850398 5.234666 6.645140 6.196273 6.860724 36 H 1.085227 2.126334 4.476437 3.904946 4.939086 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288681 4.841544 2.741225 2.737984 2.161548 39 H 8.219745 6.866713 5.076361 4.654756 3.404988 40 H 6.946440 6.154465 5.889949 4.632262 3.404487 41 H 4.473650 3.736781 4.030950 2.675085 2.145756 42 H 2.759266 4.155369 6.491048 6.216744 7.364363 43 H 3.070926 4.102893 6.084187 6.130034 7.410181 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925185 13.244522 13.626095 12.746467 11.371680 33 H 11.060860 12.184984 12.180637 11.044759 9.796994 34 H 7.017600 8.281323 8.690335 7.937535 6.609318 35 H 8.038203 8.858682 8.655742 7.581673 6.610467 36 H 6.244455 7.311362 7.309770 6.235536 4.948761 37 H 2.926238 4.256594 5.285912 5.303285 4.303235 38 H 1.084525 2.131927 3.385363 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405001 3.871143 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609029 9.727007 9.768417 8.695809 7.430439 43 H 8.481495 9.702611 9.978585 9.090973 7.778212 31 32 33 34 35 31 C 0.000000 32 H 15.036647 0.000000 33 H 13.469539 4.163365 0.000000 34 H 10.079652 5.524248 6.068551 0.000000 35 H 9.762591 8.060092 7.049524 4.189891 0.000000 36 H 8.627198 6.889805 4.887923 3.980457 5.092427 37 H 6.626446 9.743838 9.777982 5.032206 7.444365 38 H 4.584407 11.783614 11.266200 6.953008 8.479443 39 H 2.673774 14.058533 13.157762 9.085226 9.811595 40 H 2.675435 13.216623 11.232032 8.522238 7.679821 41 H 4.599264 10.741091 8.923804 6.170427 5.859635 42 H 11.075196 5.193273 2.573656 4.776638 6.230787 43 H 11.339758 4.807816 3.535393 4.762998 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549444 0.000000 38 H 6.585215 2.284107 0.000000 39 H 8.302920 4.712427 2.456400 0.000000 40 H 6.564859 6.320953 4.954605 4.299223 0.000000 41 H 4.165130 4.771865 4.293353 4.954501 2.479074 42 H 2.498142 7.499385 8.825811 10.684661 8.971282 43 H 3.209688 6.966416 8.491397 10.557130 9.544217 41 42 43 41 H 0.000000 42 H 6.631364 0.000000 43 H 7.174287 1.778603 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): 0.3240887 0.0641935 0.0618321 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 2862.2140677225 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 = 2862.1799754856 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000002 0.000011 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1464. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3309 2659. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1464. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1180 223. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001092 -0.000000316 0.000000067 2 9 -0.000000155 -0.000001772 0.000000034 3 9 -0.000000987 0.000000768 -0.000000188 4 8 0.000000958 0.000000447 0.000000033 5 1 0.000001087 0.000000432 0.000000025 6 7 0.000000125 0.000001367 -0.000000099 7 7 0.000000862 0.000000977 0.000000006 8 7 0.000000076 0.000001286 -0.000000047 9 7 0.000000077 -0.000000066 0.000000043 10 7 -0.000000799 -0.000000998 0.000000005 11 6 0.000000493 0.000000883 0.000000137 12 6 -0.000000265 0.000001630 0.000000129 13 6 0.000000086 0.000001285 0.000000043 14 6 0.000000284 0.000000887 -0.000000150 15 6 0.000000164 -0.000000375 0.000000107 16 6 -0.000000327 -0.000000608 -0.000000110 17 6 -0.000000545 -0.000001066 -0.000000017 18 6 -0.000000894 -0.000000705 -0.000000010 19 6 -0.000001861 -0.000000791 0.000000054 20 6 -0.000000986 0.000000572 -0.000000209 21 6 0.000000097 0.000000460 -0.000000017 22 6 0.000000348 0.000000190 0.000000157 23 6 0.000001091 -0.000000528 0.000000037 24 6 0.000000519 -0.000000245 -0.000000044 25 6 0.000000202 -0.000000468 0.000000024 26 6 0.000000598 -0.000000730 0.000000101 27 6 0.000000338 -0.000000596 0.000000114 28 6 -0.000000338 -0.000000689 0.000000100 29 6 -0.000000803 -0.000000685 0.000000203 30 6 -0.000000507 -0.000000378 -0.000000037 31 6 -0.000000531 -0.000001122 -0.000000343 32 1 0.000000966 0.000000796 0.000000009 33 1 -0.000000719 0.000001877 -0.000000077 34 1 0.000000545 -0.000000915 0.000000068 35 1 -0.000001425 -0.000001498 -0.000000095 36 1 -0.000000364 0.000000790 -0.000000033 37 1 0.000001465 -0.000000792 0.000000130 38 1 0.000001111 -0.000000815 0.000000057 39 1 0.000000667 -0.000001033 0.000000016 40 1 -0.000001244 -0.000000502 -0.000000090 41 1 -0.000000770 -0.000000224 -0.000000071 42 1 -0.000000346 0.000001579 -0.000000051 43 1 0.000000616 0.000001689 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001877 RMS 0.000000708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000415 RMS 0.000000116 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 26 44 DE= 1.00D-11 DEPred=-1.58D-11 R=-6.32D-01 Trust test=-6.32D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00161 0.00230 0.00388 0.00885 0.01164 Eigenvalues --- 0.01269 0.01518 0.01560 0.01699 0.01810 Eigenvalues --- 0.01859 0.01892 0.01947 0.02053 0.02097 Eigenvalues --- 0.02111 0.02152 0.02158 0.02175 0.02199 Eigenvalues --- 0.02213 0.02228 0.02255 0.02282 0.02384 Eigenvalues --- 0.02458 0.02526 0.02542 0.02608 0.02821 Eigenvalues --- 0.03305 0.03536 0.04657 0.05152 0.05408 Eigenvalues --- 0.05794 0.05872 0.06421 0.06902 0.07148 Eigenvalues --- 0.07718 0.08127 0.09248 0.10487 0.12296 Eigenvalues --- 0.12692 0.14265 0.15639 0.15862 0.15917 Eigenvalues --- 0.15987 0.16003 0.16007 0.16017 0.16081 Eigenvalues --- 0.16385 0.17413 0.18361 0.19989 0.20873 Eigenvalues --- 0.21984 0.22408 0.22878 0.22939 0.23809 Eigenvalues --- 0.24083 0.24407 0.24483 0.24882 0.24999 Eigenvalues --- 0.25285 0.25564 0.25918 0.26733 0.27634 Eigenvalues --- 0.29207 0.30028 0.30777 0.31486 0.32565 Eigenvalues --- 0.33211 0.33530 0.34321 0.34710 0.34923 Eigenvalues --- 0.34997 0.35160 0.35291 0.35309 0.35400 Eigenvalues --- 0.35425 0.35506 0.35567 0.35826 0.35989 Eigenvalues --- 0.36034 0.36329 0.36600 0.39971 0.42069 Eigenvalues --- 0.42447 0.42656 0.43835 0.45828 0.46405 Eigenvalues --- 0.46557 0.47556 0.48047 0.48692 0.50200 Eigenvalues --- 0.50548 0.51119 0.51242 0.52737 0.53667 Eigenvalues --- 0.54129 0.56693 0.57536 0.58235 0.60661 Eigenvalues --- 0.64444 0.67785 1.28399 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.31891482D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37227 0.62773 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002691 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29372 R2 3.24114 0.00000 -0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 -0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 -0.00000 0.00000 -0.00000 2.55325 R5 1.84779 0.00000 -0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 -0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 -0.00000 -0.00000 2.74497 R13 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0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 -0.00000 -0.00000 0.00000 -0.00000 0.00100 D110 -3.14138 0.00000 -0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 -0.00000 0.00000 0.00000 0.00191 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 0.000027 0.000004 NO Predicted change in Energy=-4.275184D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675951 5.266863 7.282232 2 9 0 -1.112117 8.030607 3.892223 3 9 0 3.895912 9.710002 3.958748 4 8 0 3.114756 5.646233 4.846707 5 1 0 3.306553 5.419898 3.914990 6 7 0 5.274105 7.430738 0.934992 7 7 0 4.410515 6.014517 2.459432 8 7 0 4.980446 7.078955 3.073788 9 7 0 2.050517 7.512679 8.466841 10 7 0 -0.484150 9.387377 15.401917 11 6 0 4.610255 6.276174 1.179769 12 6 0 5.484040 7.909618 2.148428 13 6 0 4.949457 7.185157 4.522143 14 6 0 3.544681 6.939811 5.041682 15 6 0 2.434310 8.036709 4.932843 16 6 0 1.071788 7.565199 4.585910 17 6 0 0.122041 8.444054 4.215686 18 6 0 0.362435 9.864345 4.399312 19 6 0 1.650019 10.255202 4.347617 20 6 0 2.671521 9.404774 4.441683 21 6 0 3.085495 7.562562 6.293817 22 6 0 2.306306 6.890296 7.353246 23 6 0 1.026391 5.483215 8.854799 24 6 0 1.324878 6.728196 9.334688 25 6 0 0.937753 7.281968 10.646721 26 6 0 0.400380 6.469928 11.652738 27 6 0 0.030956 7.006650 12.875470 28 6 0 0.201122 8.375250 13.112432 29 6 0 0.743941 9.195424 12.117805 30 6 0 1.108025 8.648374 10.897413 31 6 0 -0.177904 8.935549 14.378857 32 1 0 4.264361 5.609158 0.403788 33 1 0 5.980230 8.834828 2.399900 34 1 0 0.846364 6.508838 4.649409 35 1 0 -0.458767 10.489133 4.744745 36 1 0 3.720698 8.340020 6.705877 37 1 0 0.459372 4.694682 9.327251 38 1 0 0.277556 5.404651 11.490587 39 1 0 -0.383064 6.371216 13.650039 40 1 0 0.876422 10.255194 12.304035 41 1 0 1.529328 9.276661 10.121836 42 1 0 5.323216 8.167813 4.797216 43 1 0 5.598906 6.417483 4.951387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186884 0.000000 3 F 5.976224 5.282532 0.000000 4 O 2.854096 4.945981 4.232362 0.000000 5 H 3.744409 5.132344 4.330618 0.977809 0.000000 6 N 7.610291 7.063207 4.029585 4.811316 4.098186 7 N 5.594303 6.051196 4.021116 2.741114 1.921186 8 N 5.649280 6.220514 2.980231 2.945630 2.502401 9 N 2.566571 5.585483 5.343838 4.209702 5.164949 10 N 9.358095 11.606387 12.257045 11.762684 12.730271 11 C 6.846087 6.571223 4.474839 4.009959 3.148695 12 C 6.916766 6.823837 3.006790 4.244659 3.749787 13 C 4.691885 6.152581 2.793244 2.416559 2.486746 14 C 3.363179 4.919030 2.995007 1.377024 1.906902 15 C 3.710362 3.695953 2.425912 2.486926 2.940158 16 C 3.594094 2.338214 3.601276 2.814989 3.169641 17 C 4.681120 1.341161 3.988827 4.145158 4.401937 18 C 5.583314 2.407081 3.564180 5.056472 5.353084 19 C 5.787587 3.575696 2.343608 4.861804 5.129467 20 C 5.116853 4.062777 1.351119 3.806197 4.069387 21 C 2.869497 4.858669 3.274266 2.401521 3.209158 22 C 1.742964 4.996459 4.690438 2.912735 3.870939 23 C 1.715139 5.974075 7.076100 4.522460 5.441034 24 C 2.543879 6.103740 6.663491 4.951392 5.917078 25 C 3.990660 7.098286 7.705520 6.407428 7.375277 26 C 4.709115 8.059091 9.050652 7.373491 8.331935 27 C 6.084174 9.113387 10.087315 8.707560 9.671480 28 C 6.769669 9.319637 9.961073 9.179271 10.147450 29 C 6.299603 8.512458 8.761844 8.431274 9.386572 30 C 4.982639 7.374507 7.552777 7.046337 8.000676 31 C 8.201105 10.566985 11.214920 10.607690 11.575567 32 H 7.357311 6.851212 5.439707 4.589389 3.644414 33 H 7.422558 7.292131 2.745964 4.936086 4.594105 34 H 3.026958 2.593214 4.474841 2.434874 2.788851 35 H 6.186111 2.682911 4.493113 6.019480 6.368930 36 H 3.735970 5.600758 3.074779 3.328689 4.060503 37 H 2.447357 6.567915 8.110738 5.294506 6.158323 38 H 4.436750 8.158552 9.399848 7.228362 8.158721 39 H 6.782927 9.924720 11.107576 9.500474 10.454160 40 H 7.123286 8.925338 8.891478 9.047896 9.983071 41 H 4.915621 6.880259 6.616053 6.597013 7.520511 42 H 5.281417 6.500104 2.262426 3.352329 3.520837 43 H 4.705990 6.982967 3.837473 2.603226 2.706322 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193105 6.625937 6.152855 0.000000 10 N 15.693242 14.242255 13.681133 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821932 15.424073 12 C 1.321297 2.200134 1.341604 7.202012 14.610203 13 C 3.610174 2.432207 1.452574 4.906298 12.358937 14 C 4.482948 2.876431 2.439957 3.780531 11.382290 15 C 4.941097 3.756648 3.294873 3.593194 10.951859 16 C 5.568371 4.251309 4.219071 4.002785 11.078234 17 C 6.191407 5.232407 5.174121 4.760126 11.242290 18 C 6.484479 5.913651 5.553507 4.992469 11.045429 19 C 5.723425 5.400832 4.775241 4.964860 11.291827 20 C 4.792405 4.295028 3.551297 4.490831 11.405494 21 C 5.790026 4.342192 3.767401 2.407426 9.951371 22 C 7.091819 5.398528 5.049790 1.301108 8.877114 23 C 9.195610 7.255018 7.183385 2.306094 7.771034 24 C 9.308322 7.569653 7.258449 1.376635 6.866956 25 C 10.636905 8.983218 8.586844 2.458322 5.391330 26 C 11.812977 10.040192 9.744039 3.736338 4.832209 27 C 13.047815 11.342783 10.980695 4.875521 3.509434 28 C 13.225630 11.695233 11.193601 5.074033 2.595330 29 C 12.193924 10.809537 10.208901 4.227092 3.511473 30 C 10.866862 9.436269 8.869489 2.843550 4.834429 31 C 14.585141 13.101859 12.564239 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575390 16.179220 33 H 2.148496 3.228266 2.129973 7.348367 14.530862 34 H 5.852494 4.212306 4.460745 4.126798 11.210382 35 H 7.532185 6.996767 6.633735 5.386072 10.714001 36 H 6.045079 4.890410 4.045902 2.564174 9.715905 37 H 10.054734 8.032461 8.076551 3.348605 7.733898 38 H 11.852895 9.950631 9.785856 4.090259 5.633897 39 H 13.957025 12.179299 11.879614 5.838733 3.489487 40 H 12.512886 11.286690 10.589097 4.860448 3.493012 41 H 10.091030 8.812222 8.149547 2.474324 5.652045 42 H 3.932234 3.306802 2.067198 4.960434 12.152058 43 H 4.154950 2.790070 2.084566 5.113603 12.451402 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060817 3.615600 1.517732 0.000000 15 C 4.681856 4.131582 2.686964 1.564593 0.000000 16 C 5.077808 5.052516 3.896770 2.591146 1.482954 17 C 5.836142 5.771500 4.998267 3.828770 2.454961 18 C 6.425294 5.926068 5.313559 4.369466 2.813819 19 C 5.884804 5.003789 4.510202 3.881145 2.424730 20 C 4.918019 3.924891 3.181535 2.682993 1.472790 21 C 5.489369 4.801846 2.599157 1.471908 1.581489 22 C 6.617941 6.182811 3.884370 2.622852 2.681231 23 C 8.507581 8.410319 6.087606 4.796177 4.887157 24 C 8.803450 8.386699 6.042100 4.837583 4.724329 25 C 10.204022 9.658346 7.322130 6.191090 5.954638 26 C 11.289095 10.874199 8.488288 7.335767 7.193654 27 C 12.581454 12.067349 9.695441 8.585975 8.361965 28 C 12.893216 12.179303 9.887167 8.853072 8.485719 29 C 11.962902 11.113519 8.911880 7.937471 7.471522 30 C 10.598375 9.810199 7.585623 6.568566 6.140787 31 C 14.290369 13.516417 11.247600 10.248094 9.841685 32 H 1.080138 3.134247 4.462508 4.878385 5.454762 33 H 3.148375 1.079562 2.878858 4.062266 4.430163 34 H 5.124393 5.452076 4.160405 2.760530 2.221777 35 H 7.493534 6.979377 6.341505 5.358493 3.797323 36 H 5.965622 4.905606 2.759031 2.181998 2.211435 37 H 9.279677 9.333735 7.032239 5.738104 5.863476 38 H 11.218057 10.984456 8.576484 7.390480 7.388053 39 H 13.433164 13.002948 10.602677 9.479150 9.311336 40 H 12.390456 11.395974 9.304439 8.417431 7.853863 41 H 9.922479 9.004653 6.886815 5.943944 5.411296 42 H 4.143976 2.666197 1.086726 2.175073 2.895058 43 H 3.901602 3.177458 1.093324 2.121514 3.554842 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761748 2.373263 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640449 3.725281 4.037624 3.619198 2.644905 22 C 3.104461 4.126677 4.620534 4.559289 3.864348 23 C 4.749750 5.577256 6.283828 6.593592 6.128676 24 C 4.828615 5.531291 5.926185 6.116892 5.737510 25 C 6.068905 6.585897 6.784525 7.001868 6.783417 26 C 7.182650 7.699636 8.008476 8.321940 8.109914 27 C 8.373297 8.778741 8.951064 9.268157 9.157092 28 C 8.609054 8.897364 8.840921 9.080502 9.074397 29 C 7.713271 7.962085 7.756812 7.894297 7.917211 30 C 6.403877 6.757173 6.652804 6.765758 6.685291 31 C 9.967015 10.179469 10.037228 10.281467 10.348276 32 H 5.613267 6.302858 7.021101 6.631311 5.766146 33 H 5.521178 6.145580 6.051213 4.955985 3.929538 34 H 1.082010 2.111355 3.399436 3.843459 3.429401 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480134 4.377466 4.349913 3.676551 2.713125 37 H 5.576310 6.348203 7.142786 7.558689 7.137741 38 H 7.278278 7.885832 8.377485 8.742627 8.450983 39 H 9.257463 9.672581 9.916333 10.283668 10.164978 40 H 8.175799 8.322903 7.931052 7.993938 8.109388 41 H 5.812479 6.128320 5.869777 5.857791 5.795270 42 H 4.299121 5.240869 5.257937 4.248730 2.947535 43 H 4.684616 5.885940 6.293352 5.539525 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092760 4.721747 3.032154 2.508934 1.400089 27 C 7.277183 5.973752 4.413337 3.780067 2.421860 28 C 7.448059 6.309129 5.212714 4.271647 2.796002 29 C 6.485980 5.518661 4.950503 3.764364 2.421356 30 C 5.126643 4.133744 3.767913 2.485200 1.399609 31 C 8.826252 7.727455 6.624512 5.707398 4.231768 32 H 6.316483 7.332821 9.050961 9.468568 10.898729 33 H 5.016049 6.466418 8.799974 8.614029 9.790199 34 H 2.971215 3.096397 4.332391 4.714757 6.047630 35 H 4.850384 5.234647 6.645107 6.196258 6.860721 36 H 1.085227 2.126333 4.476437 3.904943 4.939079 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288682 4.841545 2.741224 2.737984 2.161548 39 H 8.219745 6.866714 5.076361 4.654756 3.404988 40 H 6.946437 6.154464 5.889950 4.632262 3.404487 41 H 4.473647 3.736780 4.030951 2.675085 2.145756 42 H 2.759265 4.155369 6.491051 6.216740 7.364354 43 H 3.070922 4.102889 6.084190 6.130024 7.410163 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925190 13.244529 13.626108 12.746484 11.371695 33 H 11.060854 12.184977 12.180626 11.044746 9.796983 34 H 7.017623 8.281351 8.690373 7.937579 6.609359 35 H 8.038190 8.858679 8.655758 7.581701 6.610488 36 H 6.244452 7.311357 7.309761 6.235524 4.948749 37 H 2.926238 4.256594 5.285913 5.303286 4.303236 38 H 1.084525 2.131927 3.385363 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609025 9.726999 9.768403 8.695790 7.430423 43 H 8.481481 9.702591 9.978556 9.090940 7.778182 31 32 33 34 35 31 C 0.000000 32 H 15.036660 0.000000 33 H 13.469527 4.163366 0.000000 34 H 10.079693 5.524258 6.068533 0.000000 35 H 9.762613 8.060149 7.049517 4.189893 0.000000 36 H 8.627188 6.889812 4.887920 3.980463 5.092411 37 H 6.626447 9.743839 9.777979 5.032209 7.444327 38 H 4.584407 11.783614 11.266197 6.953020 8.479417 39 H 2.673774 14.058537 13.157755 9.085250 9.811587 40 H 2.675435 13.216644 11.232016 8.522288 7.679865 41 H 4.599264 10.741110 8.923790 6.170473 5.859668 42 H 11.075179 5.193274 2.573655 4.776635 6.230779 43 H 11.339726 4.807812 3.535400 4.763002 7.301810 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585216 2.284105 0.000000 39 H 8.302917 4.712426 2.456400 0.000000 40 H 6.564844 6.320955 4.954605 4.299223 0.000000 41 H 4.165113 4.771867 4.293353 4.954500 2.479074 42 H 2.498141 7.499389 8.825813 10.684656 8.971258 43 H 3.209681 6.966422 8.491392 10.557114 9.544177 41 42 43 41 H 0.000000 42 H 6.631343 0.000000 43 H 7.174253 1.778603 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): 0.3240875 0.0641934 0.0618321 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 2862.2133588413 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 = 2862.1792666238 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000023 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1219 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2503. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2350 1836. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001220 -0.000000197 0.000000095 2 9 -0.000000321 -0.000001811 0.000000003 3 9 -0.000001243 0.000000765 -0.000000041 4 8 0.000001012 0.000000436 0.000000100 5 1 0.000001089 0.000000481 0.000000032 6 7 0.000000053 0.000001314 0.000000089 7 7 0.000000706 0.000000968 0.000000097 8 7 0.000000169 0.000001245 -0.000000102 9 7 0.000000001 -0.000000008 -0.000000052 10 7 -0.000000857 -0.000001005 -0.000000022 11 6 0.000000596 0.000001162 0.000000004 12 6 -0.000000193 0.000001534 -0.000000075 13 6 0.000000265 0.000001346 -0.000000021 14 6 0.000000276 0.000000390 -0.000000011 15 6 -0.000000403 0.000000420 -0.000000004 16 6 0.000000059 -0.000000688 0.000000024 17 6 -0.000000412 -0.000001185 0.000000039 18 6 -0.000001268 -0.000001161 -0.000000104 19 6 -0.000001099 -0.000000269 -0.000000109 20 6 -0.000000943 0.000000096 -0.000000138 21 6 -0.000000003 0.000000489 -0.000000023 22 6 0.000000377 0.000000017 0.000000038 23 6 0.000001184 -0.000000470 0.000000127 24 6 0.000000407 -0.000000372 0.000000055 25 6 0.000000227 -0.000000461 0.000000014 26 6 0.000000653 -0.000000696 0.000000062 27 6 0.000000396 -0.000000810 0.000000049 28 6 -0.000000363 -0.000000732 0.000000049 29 6 -0.000000808 -0.000000591 -0.000000009 30 6 -0.000000510 -0.000000426 -0.000000038 31 6 -0.000000545 -0.000000992 -0.000000093 32 1 0.000000906 0.000000826 0.000000040 33 1 -0.000000680 0.000001784 -0.000000103 34 1 0.000000508 -0.000000749 0.000000085 35 1 -0.000001581 -0.000001350 -0.000000081 36 1 -0.000000365 0.000000773 -0.000000045 37 1 0.000001503 -0.000000789 0.000000123 38 1 0.000001184 -0.000000814 0.000000100 39 1 0.000000716 -0.000001051 0.000000083 40 1 -0.000001333 -0.000000445 -0.000000095 41 1 -0.000000841 -0.000000198 -0.000000079 42 1 -0.000000326 0.000001556 -0.000000063 43 1 0.000000592 0.000001667 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001811 RMS 0.000000703 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 0.000000053 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 26 45 DE= -1.73D-11 DEPred=-4.28D-11 R= 4.04D-01 Trust test= 4.04D-01 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00218 0.00244 0.00353 0.00931 0.01052 Eigenvalues --- 0.01270 0.01551 0.01565 0.01609 0.01811 Eigenvalues --- 0.01859 0.01895 0.01947 0.02055 0.02097 Eigenvalues --- 0.02110 0.02152 0.02154 0.02172 0.02198 Eigenvalues --- 0.02213 0.02231 0.02246 0.02261 0.02388 Eigenvalues --- 0.02461 0.02521 0.02534 0.02617 0.02751 Eigenvalues --- 0.03230 0.03541 0.04505 0.05193 0.05380 Eigenvalues --- 0.05660 0.05820 0.06399 0.06853 0.07169 Eigenvalues --- 0.07735 0.08124 0.09223 0.10248 0.12013 Eigenvalues --- 0.12848 0.13906 0.15601 0.15861 0.15897 Eigenvalues --- 0.15983 0.16002 0.16008 0.16012 0.16093 Eigenvalues --- 0.16324 0.17345 0.18438 0.19611 0.20844 Eigenvalues --- 0.21989 0.22497 0.22869 0.22922 0.23796 Eigenvalues --- 0.24082 0.24385 0.24499 0.24898 0.25002 Eigenvalues --- 0.25187 0.25335 0.25917 0.26649 0.27651 Eigenvalues --- 0.29081 0.30022 0.30751 0.31270 0.32582 Eigenvalues --- 0.33138 0.33486 0.34324 0.34711 0.34893 Eigenvalues --- 0.34998 0.35146 0.35270 0.35307 0.35399 Eigenvalues --- 0.35425 0.35502 0.35575 0.35806 0.35948 Eigenvalues --- 0.36032 0.36299 0.36441 0.39993 0.41852 Eigenvalues --- 0.42445 0.42579 0.43697 0.45828 0.46332 Eigenvalues --- 0.46595 0.47654 0.48145 0.48721 0.49946 Eigenvalues --- 0.50534 0.51076 0.51212 0.52727 0.53651 Eigenvalues --- 0.54005 0.56687 0.57331 0.58276 0.60596 Eigenvalues --- 0.64454 0.67846 1.28365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-5.65782822D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66387 0.33613 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 -0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 -0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 -0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 0.00000 2.74497 R13 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-0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 -0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.646317D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675972 5.266854 7.282240 2 9 0 -1.112115 8.030609 3.892241 3 9 0 3.895917 9.709997 3.958750 4 8 0 3.114757 5.646230 4.846705 5 1 0 3.306547 5.419898 3.914986 6 7 0 5.274097 7.430744 0.934987 7 7 0 4.410499 6.014525 2.459424 8 7 0 4.980441 7.078955 3.073782 9 7 0 2.050522 7.512676 8.466841 10 7 0 -0.484174 9.387387 15.401904 11 6 0 4.610236 6.276186 1.179761 12 6 0 5.484040 7.909618 2.148424 13 6 0 4.949458 7.185152 4.522138 14 6 0 3.544684 6.939807 5.041682 15 6 0 2.434315 8.036707 4.932849 16 6 0 1.071791 7.565199 4.585922 17 6 0 0.122044 8.444055 4.215699 18 6 0 0.362441 9.864346 4.399322 19 6 0 1.650026 10.255201 4.347623 20 6 0 2.671526 9.404772 4.441688 21 6 0 3.085504 7.562557 6.293820 22 6 0 2.306317 6.890290 7.353250 23 6 0 1.026408 5.483207 8.854805 24 6 0 1.324886 6.728192 9.334691 25 6 0 0.937754 7.281967 10.646720 26 6 0 0.400380 6.469929 11.652737 27 6 0 0.030950 7.006654 12.875467 28 6 0 0.201111 8.375255 13.112425 29 6 0 0.743931 9.195426 12.117797 30 6 0 1.108021 8.648375 10.897408 31 6 0 -0.177922 8.935556 14.378847 32 1 0 4.264335 5.609176 0.403779 33 1 0 5.980239 8.834823 2.399898 34 1 0 0.846365 6.508839 4.649425 35 1 0 -0.458759 10.489136 4.744755 36 1 0 3.720711 8.340013 6.705879 37 1 0 0.459392 4.694672 9.327259 38 1 0 0.277560 5.404650 11.490590 39 1 0 -0.383070 6.371221 13.650036 40 1 0 0.876407 10.255198 12.304025 41 1 0 1.529325 9.276661 10.121831 42 1 0 5.323221 8.167806 4.797213 43 1 0 5.598908 6.417475 4.951376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186894 0.000000 3 F 5.976225 5.282533 0.000000 4 O 2.854095 4.945980 4.232361 0.000000 5 H 3.744409 5.132339 4.330614 0.977809 0.000000 6 N 7.610293 7.063208 4.029580 4.811318 4.098189 7 N 5.594302 6.051184 4.021105 2.741113 1.921185 8 N 5.649279 6.220512 2.980226 2.945630 2.502402 9 N 2.566571 5.585472 5.343837 4.209703 5.164949 10 N 9.358095 11.606355 12.257040 11.762685 12.730271 11 C 6.846087 6.571214 4.474829 4.009960 3.148697 12 C 6.916767 6.823841 3.006789 4.244661 3.749790 13 C 4.691881 6.152580 2.793242 2.416558 2.486747 14 C 3.363177 4.919029 2.995006 1.377024 1.906902 15 C 3.710365 3.695953 2.425912 2.486927 2.940157 16 C 3.594100 2.338214 3.601277 2.814989 3.169638 17 C 4.681130 1.341161 3.988828 4.145157 4.401932 18 C 5.583325 2.407081 3.564180 5.056471 5.353080 19 C 5.787596 3.575696 2.343607 4.861804 5.129463 20 C 5.116858 4.062777 1.351119 3.806196 4.069383 21 C 2.869497 4.858669 3.274266 2.401521 3.209158 22 C 1.742964 4.996457 4.690438 2.912735 3.870939 23 C 1.715139 5.974075 7.076100 4.522459 5.441034 24 C 2.543880 6.103730 6.663490 4.951393 5.917078 25 C 3.990660 7.098268 7.705517 6.407429 7.375277 26 C 4.709115 8.059074 9.050650 7.373493 8.331936 27 C 6.084175 9.113365 10.087313 8.707561 9.671481 28 C 6.769670 9.319611 9.961069 9.179272 10.147450 29 C 6.299603 8.512431 8.761841 8.431274 9.386571 30 C 4.982639 7.374483 7.552774 7.046337 8.000675 31 C 8.201105 10.566955 11.214916 10.607691 11.575567 32 H 7.357312 6.851199 5.439695 4.589390 3.644415 33 H 7.422559 7.292142 2.745969 4.936089 4.594108 34 H 3.026961 2.593214 4.474842 2.434875 2.788850 35 H 6.186125 2.682910 4.493112 6.019481 6.368926 36 H 3.735968 5.600759 3.074780 3.328689 4.060503 37 H 2.447357 6.567917 8.110738 5.294505 6.158323 38 H 4.436750 8.158539 9.399847 7.228364 8.158723 39 H 6.782928 9.924699 11.107574 9.500476 10.454161 40 H 7.123286 8.925308 8.891473 9.047895 9.983069 41 H 4.915621 6.880235 6.616049 6.597012 7.520509 42 H 5.281413 6.500104 2.262426 3.352329 3.520838 43 H 4.705984 6.982965 3.837472 2.603225 2.706322 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193105 6.625935 6.152855 0.000000 10 N 15.693240 14.242254 13.681135 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821930 15.424069 12 C 1.321297 2.200134 1.341604 7.202014 14.610205 13 C 3.610174 2.432207 1.452574 4.906301 12.358944 14 C 4.482949 2.876428 2.439957 3.780531 11.382290 15 C 4.941099 3.756642 3.294872 3.593189 10.951849 16 C 5.568374 4.251301 4.219070 4.002775 11.078215 17 C 6.191407 5.232395 5.174118 4.760116 11.242266 18 C 6.484474 5.913637 5.553502 4.992462 11.045408 19 C 5.723420 5.400818 4.775236 4.964857 11.291813 20 C 4.792401 4.295016 3.551292 4.490828 11.405484 21 C 5.790026 4.342189 3.767400 2.407426 9.951371 22 C 7.091819 5.398525 5.049790 1.301108 8.877114 23 C 9.195612 7.255017 7.183385 2.306094 7.771034 24 C 9.308322 7.569651 7.258450 1.376635 6.866956 25 C 10.636905 8.983216 8.586846 2.458322 5.391330 26 C 11.812978 10.040192 9.744042 3.736338 4.832209 27 C 13.047816 11.342782 10.980697 4.875521 3.509434 28 C 13.225630 11.695231 11.193603 5.074033 2.595330 29 C 12.193923 10.809534 10.208902 4.227092 3.511473 30 C 10.866860 9.436265 8.869490 2.843550 4.834428 31 C 14.585141 13.101857 12.564241 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575387 16.179214 33 H 2.148496 3.228266 2.129973 7.348370 14.530867 34 H 5.852501 4.212303 4.460747 4.126784 11.210360 35 H 7.532180 6.996753 6.633731 5.386068 10.713977 36 H 6.045078 4.890407 4.045901 2.564178 9.715909 37 H 10.054735 8.032460 8.076550 3.348605 7.733899 38 H 11.852898 9.950633 9.785859 4.090259 5.633898 39 H 13.957027 12.179300 11.879617 5.838733 3.489487 40 H 12.512883 11.286686 10.589098 4.860448 3.493012 41 H 10.091027 8.812217 8.149546 2.474324 5.652044 42 H 3.932233 3.306802 2.067198 4.960437 12.152065 43 H 4.154948 2.790074 2.084566 5.113610 12.451417 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615602 1.517732 0.000000 15 C 4.681852 4.131586 2.686964 1.564594 0.000000 16 C 5.077803 5.052521 3.896769 2.591146 1.482954 17 C 5.836133 5.771503 4.998267 3.828769 2.454961 18 C 6.425281 5.926068 5.313558 4.369466 2.813819 19 C 5.884790 5.003789 4.510201 3.881145 2.424730 20 C 4.918009 3.924892 3.181534 2.682993 1.472790 21 C 5.489367 4.801847 2.599157 1.471908 1.581489 22 C 6.617940 6.182812 3.884371 2.622852 2.681230 23 C 8.507581 8.410321 6.087606 4.796176 4.887156 24 C 8.803449 8.386701 6.042103 4.837583 4.724325 25 C 10.204020 9.658348 7.322134 6.191091 5.954632 26 C 11.289095 10.874202 8.488292 7.335768 7.193649 27 C 12.581453 12.067352 9.695447 8.585976 8.361958 28 C 12.893213 12.179305 9.887173 8.853072 8.485710 29 C 11.962897 11.113521 8.911886 7.937471 7.471513 30 C 10.598371 9.810200 7.585627 6.568566 6.140778 31 C 14.290366 13.516419 11.247606 10.248095 9.841675 32 H 1.080138 3.134247 4.462508 4.878383 5.454756 33 H 3.148375 1.079562 2.878858 4.062269 4.430170 34 H 5.124394 5.452083 4.160405 2.760530 2.221778 35 H 7.493520 6.979377 6.341505 5.358494 3.797323 36 H 5.965619 4.905605 2.759031 2.181998 2.211435 37 H 9.279677 9.333736 7.032238 5.738103 5.863476 38 H 11.218059 10.984460 8.576488 7.390482 7.388050 39 H 13.433164 13.002951 10.602683 9.479151 9.311329 40 H 12.390450 11.395975 9.304445 8.417431 7.853853 41 H 9.922473 9.004654 6.886819 5.943944 5.411286 42 H 4.143975 2.666197 1.086727 2.175073 2.895059 43 H 3.901604 3.177456 1.093325 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761748 2.373264 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332495 0.000000 21 C 2.640448 3.725281 4.037627 3.619201 2.644906 22 C 3.104458 4.126676 4.620536 4.559291 3.864348 23 C 4.749748 5.577257 6.283833 6.593596 6.128677 24 C 4.828606 5.531283 5.926181 6.116891 5.737508 25 C 6.068892 6.585884 6.784515 7.001862 6.783413 26 C 7.182638 7.699623 8.008467 8.321935 8.109910 27 C 8.373283 8.778724 8.951051 9.268149 9.157087 28 C 8.609038 8.897344 8.840904 9.080491 9.074390 29 C 7.713253 7.962064 7.756793 7.894285 7.917203 30 C 6.403861 6.757155 6.652789 6.765749 6.685284 31 C 9.966997 10.179446 10.037208 10.281455 10.348268 32 H 5.613260 6.302844 7.021084 6.631294 5.766133 33 H 5.521187 6.145590 6.051221 4.955991 3.929545 34 H 1.082010 2.111355 3.399436 3.843460 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480134 4.377468 4.349917 3.676555 2.713128 37 H 5.576310 6.348206 7.142793 7.558695 7.137743 38 H 7.278269 7.885823 8.377480 8.742625 8.450980 39 H 9.257449 9.672565 9.916321 10.283661 10.164973 40 H 8.175780 8.322879 7.931031 7.993924 8.109379 41 H 5.812462 6.128300 5.869761 5.857780 5.795262 42 H 4.299121 5.240870 5.257938 4.248731 2.947536 43 H 4.684615 5.885940 6.293352 5.539525 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092760 4.721747 3.032154 2.508934 1.400089 27 C 7.277184 5.973752 4.413337 3.780067 2.421860 28 C 7.448059 6.309130 5.212714 4.271647 2.796002 29 C 6.485980 5.518661 4.950503 3.764364 2.421356 30 C 5.126643 4.133744 3.767914 2.485200 1.399609 31 C 8.826253 7.727455 6.624512 5.707398 4.231768 32 H 6.316480 7.332819 9.050960 9.468566 10.898725 33 H 5.016052 6.466421 8.799976 8.614032 9.790203 34 H 2.971212 3.096390 4.332385 4.714744 6.047613 35 H 4.850388 5.234652 6.645115 6.196256 6.860712 36 H 1.085227 2.126334 4.476437 3.904945 4.939083 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288683 4.841546 2.741224 2.737984 2.161548 39 H 8.219745 6.866714 5.076361 4.654756 3.404988 40 H 6.946437 6.154464 5.889951 4.632262 3.404487 41 H 4.473647 3.736780 4.030951 2.675085 2.145756 42 H 2.759264 4.155368 6.491050 6.216742 7.364358 43 H 3.070923 4.102890 6.084190 6.130029 7.410171 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925188 13.244527 13.626103 12.746476 11.371689 33 H 11.060858 12.184982 12.180630 11.044751 9.796987 34 H 7.017607 8.281334 8.690353 7.937558 6.609340 35 H 8.038182 8.858666 8.655740 7.581681 6.610472 36 H 6.244455 7.311361 7.309765 6.235528 4.948753 37 H 2.926238 4.256594 5.285913 5.303287 4.303237 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147729 1.084041 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609029 9.727004 9.768409 8.695796 7.430427 43 H 8.481491 9.702603 9.978569 9.090952 7.778193 31 32 33 34 35 31 C 0.000000 32 H 15.036654 0.000000 33 H 13.469532 4.163366 0.000000 34 H 10.079671 5.524257 6.068544 0.000000 35 H 9.762592 8.060130 7.049525 4.189893 0.000000 36 H 8.627192 6.889809 4.887921 3.980460 5.092416 37 H 6.626447 9.743839 9.777981 5.032205 7.444337 38 H 4.584407 11.783615 11.266202 6.953007 8.479413 39 H 2.673774 14.058536 13.157760 9.085233 9.811574 40 H 2.675435 13.216635 11.232021 8.522266 7.679841 41 H 4.599264 10.741101 8.923794 6.170454 5.859651 42 H 11.075185 5.193274 2.573655 4.776636 6.230780 43 H 11.339740 4.807814 3.535396 4.763001 7.301811 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585218 2.284104 0.000000 39 H 8.302920 4.712426 2.456400 0.000000 40 H 6.564848 6.320956 4.954605 4.299222 0.000000 41 H 4.165118 4.771867 4.293353 4.954500 2.479074 42 H 2.498140 7.499387 8.825816 10.684661 8.971265 43 H 3.209682 6.966421 8.491400 10.557125 9.544191 41 42 43 41 H 0.000000 42 H 6.631347 0.000000 43 H 7.174263 1.778603 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): 0.3240882 0.0641935 0.0618321 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 2862.2138282814 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 = 2862.1797360526 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000016 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2287. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1800 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2287. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3425 2688. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001138 -0.000000206 0.000000071 2 9 -0.000000280 -0.000001798 -0.000000005 3 9 -0.000001129 0.000000798 -0.000000062 4 8 0.000000982 0.000000410 0.000000093 5 1 0.000001081 0.000000470 0.000000058 6 7 -0.000000035 0.000001392 -0.000000052 7 7 0.000000871 0.000000943 0.000000019 8 7 0.000000131 0.000001347 -0.000000002 9 7 0.000000144 -0.000000039 0.000000042 10 7 -0.000000771 -0.000001089 -0.000000068 11 6 0.000000662 0.000000997 0.000000017 12 6 -0.000000239 0.000001511 -0.000000049 13 6 0.000000189 0.000001334 -0.000000004 14 6 0.000000306 0.000000629 0.000000017 15 6 -0.000000315 0.000000090 -0.000000022 16 6 0.000000021 -0.000000647 0.000000036 17 6 -0.000000431 -0.000001117 -0.000000028 18 6 -0.000001267 -0.000001083 -0.000000079 19 6 -0.000001366 -0.000000289 -0.000000113 20 6 -0.000000922 0.000000098 -0.000000041 21 6 0.000000011 0.000000430 0.000000008 22 6 0.000000340 0.000000117 -0.000000018 23 6 0.000001070 -0.000000496 0.000000083 24 6 0.000000464 -0.000000348 0.000000068 25 6 0.000000185 -0.000000493 0.000000026 26 6 0.000000632 -0.000000727 0.000000022 27 6 0.000000374 -0.000001014 0.000000013 28 6 -0.000000300 -0.000000814 -0.000000087 29 6 -0.000000698 -0.000000457 -0.000000164 30 6 -0.000000500 -0.000000409 -0.000000049 31 6 -0.000000701 -0.000000770 0.000000228 32 1 0.000000979 0.000000819 0.000000054 33 1 -0.000000732 0.000001799 -0.000000096 34 1 0.000000533 -0.000000732 0.000000045 35 1 -0.000001506 -0.000001415 -0.000000074 36 1 -0.000000392 0.000000787 -0.000000056 37 1 0.000001498 -0.000000775 0.000000120 38 1 0.000001165 -0.000000782 0.000000114 39 1 0.000000702 -0.000001065 0.000000108 40 1 -0.000001297 -0.000000429 -0.000000068 41 1 -0.000000845 -0.000000197 -0.000000050 42 1 -0.000000328 0.000001527 -0.000000060 43 1 0.000000577 0.000001690 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001799 RMS 0.000000701 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 0.000000063 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 26 46 DE= 1.91D-11 DEPred=-8.65D-12 R=-2.21D+00 Trust test=-2.21D+00 RLast= 3.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 -1 0 0 Eigenvalues --- 0.00149 0.00262 0.00393 0.00910 0.01104 Eigenvalues --- 0.01279 0.01525 0.01561 0.01608 0.01810 Eigenvalues --- 0.01860 0.01904 0.01946 0.02057 0.02096 Eigenvalues --- 0.02115 0.02153 0.02155 0.02178 0.02198 Eigenvalues --- 0.02213 0.02229 0.02247 0.02291 0.02388 Eigenvalues --- 0.02452 0.02522 0.02541 0.02605 0.02770 Eigenvalues --- 0.03126 0.03432 0.04510 0.05188 0.05416 Eigenvalues --- 0.05706 0.05825 0.06450 0.06903 0.07141 Eigenvalues --- 0.07723 0.08109 0.09241 0.10495 0.12313 Eigenvalues --- 0.12702 0.14268 0.15684 0.15865 0.15899 Eigenvalues --- 0.15984 0.16003 0.16009 0.16013 0.16091 Eigenvalues --- 0.16407 0.17418 0.18364 0.19617 0.20914 Eigenvalues --- 0.21997 0.22441 0.22852 0.22932 0.23832 Eigenvalues --- 0.24114 0.24409 0.24518 0.24899 0.25002 Eigenvalues --- 0.25278 0.25424 0.25920 0.26811 0.27743 Eigenvalues --- 0.29424 0.30044 0.30909 0.31350 0.32592 Eigenvalues --- 0.33217 0.33538 0.34336 0.34706 0.34925 Eigenvalues --- 0.34995 0.35163 0.35281 0.35308 0.35399 Eigenvalues --- 0.35425 0.35504 0.35580 0.35805 0.36019 Eigenvalues --- 0.36039 0.36290 0.36463 0.40125 0.41955 Eigenvalues --- 0.42517 0.42701 0.44316 0.45829 0.46172 Eigenvalues --- 0.46613 0.47686 0.48106 0.48769 0.50020 Eigenvalues --- 0.50637 0.51080 0.51330 0.52748 0.53601 Eigenvalues --- 0.54074 0.56687 0.57484 0.58275 0.60644 Eigenvalues --- 0.64449 0.67376 1.28379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-8.39930978D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48215 0.51785 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 -0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 0.00000 -0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 -0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 0.00000 -0.00000 0.00000 -0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 -0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 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-0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 -0.00000 -0.00000 0.00000 0.00000 -3.13890 D112 0.00191 0.00000 -0.00000 0.00000 0.00000 0.00191 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 0.000021 0.000004 NO Predicted change in Energy=-1.689532D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675942 5.266866 7.282232 2 9 0 -1.112108 8.030613 3.892191 3 9 0 3.895926 9.710002 3.958767 4 8 0 3.114748 5.646234 4.846709 5 1 0 3.306546 5.419898 3.914993 6 7 0 5.274101 7.430738 0.934997 7 7 0 4.410512 6.014515 2.459436 8 7 0 4.980445 7.078951 3.073792 9 7 0 2.050512 7.512681 8.466842 10 7 0 -0.484141 9.387368 15.401927 11 6 0 4.610250 6.276174 1.179773 12 6 0 5.484038 7.909616 2.148434 13 6 0 4.949455 7.185151 4.522148 14 6 0 3.544677 6.939811 5.041686 15 6 0 2.434309 8.036713 4.932843 16 6 0 1.071789 7.565205 4.585903 17 6 0 0.122048 8.444060 4.215663 18 6 0 0.362443 9.864351 4.399283 19 6 0 1.650028 10.255207 4.347599 20 6 0 2.671527 9.404777 4.441683 21 6 0 3.085490 7.562564 6.293819 22 6 0 2.306299 6.890298 7.353247 23 6 0 1.026385 5.483217 8.854799 24 6 0 1.324874 6.728198 9.334690 25 6 0 0.937752 7.281968 10.646724 26 6 0 0.400401 6.469922 11.652748 27 6 0 0.030979 7.006642 12.875482 28 6 0 0.201127 8.375246 13.112439 29 6 0 0.743923 9.195424 12.117804 30 6 0 1.108005 8.648377 10.897411 31 6 0 -0.177897 8.935542 14.378866 32 1 0 4.264355 5.609160 0.403791 33 1 0 5.980229 8.834825 2.399906 34 1 0 0.846362 6.508845 4.649407 35 1 0 -0.458761 10.489143 4.744702 36 1 0 3.720694 8.340021 6.705880 37 1 0 0.459365 4.694685 9.327252 38 1 0 0.277593 5.404642 11.490602 39 1 0 -0.383022 6.371204 13.650057 40 1 0 0.876389 10.255198 12.304030 41 1 0 1.529292 9.276669 10.121828 42 1 0 5.323220 8.167805 4.797223 43 1 0 5.598900 6.417473 4.951391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186896 0.000000 3 F 5.976220 5.282536 0.000000 4 O 2.854094 4.945976 4.232362 0.000000 5 H 3.744407 5.132334 4.330621 0.977809 0.000000 6 N 7.610287 7.063180 4.029590 4.811315 4.098185 7 N 5.594302 6.051179 4.021122 2.741115 1.921186 8 N 5.649279 6.220501 2.980234 2.945629 2.502401 9 N 2.566571 5.585503 5.343830 4.209701 5.164948 10 N 9.358095 11.606427 12.257039 11.762683 12.730270 11 C 6.846084 6.571199 4.474846 4.009959 3.148695 12 C 6.916763 6.823817 3.006792 4.244658 3.749786 13 C 4.691883 6.152576 2.793241 2.416558 2.486746 14 C 3.363177 4.919028 2.995004 1.377024 1.906902 15 C 3.710363 3.695953 2.425911 2.486927 2.940159 16 C 3.594099 2.338214 3.601278 2.814987 3.169637 17 C 4.681131 1.341161 3.988830 4.145154 4.401930 18 C 5.583327 2.407081 3.564181 5.056470 5.353078 19 C 5.787597 3.575697 2.343607 4.861805 5.129465 20 C 5.116855 4.062777 1.351119 3.806196 4.069386 21 C 2.869497 4.858673 3.274258 2.401520 3.209158 22 C 1.742964 4.996471 4.690430 2.912733 3.870938 23 C 1.715139 5.974099 7.076094 4.522457 5.441032 24 C 2.543879 6.103766 6.663484 4.951390 5.917076 25 C 3.990660 7.098317 7.705512 6.407426 7.375276 26 C 4.709115 8.059136 9.050644 7.373487 8.331932 27 C 6.084174 9.113434 10.087308 8.707556 9.671477 28 C 6.769669 9.319674 9.961066 9.179269 10.147449 29 C 6.299602 8.512481 8.761838 8.431274 9.386572 30 C 4.982639 7.374526 7.552770 7.046337 8.000676 31 C 8.201104 10.567023 11.214913 10.607689 11.575566 32 H 7.357309 6.851185 5.439715 4.589389 3.644415 33 H 7.422554 7.292113 2.745961 4.936085 4.594104 34 H 3.026959 2.593213 4.474844 2.434873 2.788849 35 H 6.186129 2.682910 4.493112 6.019480 6.368924 36 H 3.735970 5.600763 3.074765 3.328689 4.060503 37 H 2.447358 6.567940 8.110733 5.294504 6.158321 38 H 4.436749 8.158605 9.399840 7.228356 8.158716 39 H 6.782927 9.924775 11.107569 9.500469 10.454156 40 H 7.123286 8.925353 8.891472 9.047897 9.983072 41 H 4.915621 6.880263 6.616045 6.597015 7.520513 42 H 5.281415 6.500103 2.262421 3.352329 3.520837 43 H 4.705987 6.982961 3.837470 2.603224 2.706319 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193102 6.625937 6.152854 0.000000 10 N 15.693241 14.242256 13.681132 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821930 15.424073 12 C 1.321297 2.200134 1.341604 7.202010 14.610202 13 C 3.610174 2.432207 1.452574 4.906298 12.358937 14 C 4.482946 2.876431 2.439957 3.780530 11.382289 15 C 4.941093 3.756649 3.294872 3.593196 10.951864 16 C 5.568359 4.251303 4.219065 4.002792 11.078248 17 C 6.191384 5.232394 5.174110 4.760143 11.242322 18 C 6.484454 5.913638 5.553497 4.992491 11.045470 19 C 5.723406 5.400824 4.775234 4.964876 11.291855 20 C 4.792397 4.295026 3.551294 4.490834 11.405503 21 C 5.790023 4.342192 3.767400 2.407426 9.951372 22 C 7.091816 5.398527 5.049789 1.301108 8.877115 23 C 9.195607 7.255017 7.183383 2.306094 7.771033 24 C 9.308319 7.569652 7.258448 1.376635 6.866956 25 C 10.636902 8.983217 8.586843 2.458322 5.391330 26 C 11.812972 10.040189 9.744034 3.736337 4.832209 27 C 13.047811 11.342780 10.980690 4.875520 3.509434 28 C 13.225629 11.695232 11.193600 5.074033 2.595330 29 C 12.193925 10.809539 10.208904 4.227094 3.511474 30 C 10.866862 9.436271 8.869492 2.843552 4.834429 31 C 14.585140 13.101859 12.564239 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575388 16.179220 33 H 2.148496 3.228266 2.129973 7.348364 14.530861 34 H 5.852487 4.212304 4.460742 4.126799 11.210389 35 H 7.532158 6.996754 6.633725 5.386103 10.714057 36 H 6.045077 4.890410 4.045902 2.564174 9.715905 37 H 10.054731 8.032460 8.076549 3.348605 7.733896 38 H 11.852888 9.950625 9.785847 4.090256 5.633898 39 H 13.957020 12.179295 11.879607 5.838731 3.489486 40 H 12.512888 11.286694 10.589103 4.860451 3.493012 41 H 10.091031 8.812227 8.149554 2.474329 5.652045 42 H 3.932234 3.306802 2.067199 4.960434 12.152058 43 H 4.154951 2.790068 2.084566 5.113603 12.451400 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538730 0.000000 14 C 4.060816 3.615598 1.517732 0.000000 15 C 4.681854 4.131578 2.686966 1.564595 0.000000 16 C 5.077798 5.052507 3.896768 2.591145 1.482953 17 C 5.836122 5.771482 4.998264 3.828769 2.454961 18 C 6.425273 5.926049 5.313557 4.369466 2.813819 19 C 5.884789 5.003774 4.510202 3.881147 2.424731 20 C 4.918014 3.924884 3.181535 2.682993 1.472789 21 C 5.489368 4.801843 2.599158 1.471908 1.581489 22 C 6.617939 6.182808 3.884370 2.622851 2.681232 23 C 8.507579 8.410316 6.087604 4.796175 4.887160 24 C 8.803448 8.386697 6.042099 4.837582 4.724332 25 C 10.204020 9.658344 7.322129 6.191089 5.954642 26 C 11.289091 10.874193 8.488281 7.335763 7.193660 27 C 12.581452 12.067344 9.695435 8.585972 8.361971 28 C 12.893215 12.179301 9.887166 8.853071 8.485723 29 C 11.962903 11.113521 8.911885 7.937473 7.471524 30 C 10.598375 9.810201 7.585628 6.568568 6.140788 31 C 14.290369 13.516416 11.247599 10.248094 9.841689 32 H 1.080138 3.134247 4.462508 4.878384 5.454759 33 H 3.148374 1.079562 2.878859 4.062264 4.430158 34 H 5.124388 5.452070 4.160404 2.760529 2.221777 35 H 7.493511 6.979358 6.341506 5.358496 3.797324 36 H 5.965621 4.905603 2.759033 2.181997 2.211434 37 H 9.279675 9.333732 7.032237 5.738103 5.863479 38 H 11.218052 10.984447 8.576471 7.390474 7.388059 39 H 13.433161 13.002941 10.602667 9.479146 9.311343 40 H 12.390458 11.395979 9.304448 8.417435 7.853865 41 H 9.922481 9.004658 6.886826 5.943949 5.411295 42 H 4.143976 2.666197 1.086726 2.175073 2.895062 43 H 3.901602 3.177460 1.093324 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761750 2.373265 1.346594 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640449 3.725286 4.037632 3.619205 2.644904 22 C 3.104465 4.126689 4.620549 4.559300 3.864349 23 C 4.749759 5.577276 6.283851 6.593608 6.128680 24 C 4.828624 5.531312 5.926211 6.116911 5.737514 25 C 6.068916 6.585923 6.784557 7.001890 6.783423 26 C 7.182667 7.699671 8.008517 8.321968 8.109923 27 C 8.373315 8.778778 8.951107 9.268186 9.157102 28 C 8.609067 8.897394 8.840959 9.080528 9.074405 29 C 7.713277 7.962105 7.756840 7.894317 7.917217 30 C 6.403882 6.757190 6.652828 6.765776 6.685295 31 C 9.967028 10.179500 10.037267 10.281495 10.348285 32 H 5.613257 6.302836 7.021078 6.631296 5.766141 33 H 5.521168 6.145564 6.051195 4.955969 3.929530 34 H 1.082010 2.111355 3.399435 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326616 36 H 3.480135 4.377471 4.349922 3.676558 2.713124 37 H 5.576320 6.348224 7.142810 7.558706 7.137746 38 H 7.278300 7.885873 8.377530 8.742657 8.450991 39 H 9.257484 9.672623 9.916382 10.283701 10.164989 40 H 8.175802 8.322917 7.931074 7.993955 8.109392 41 H 5.812477 6.128325 5.869790 5.857801 5.795271 42 H 4.299122 5.240870 5.257940 4.248734 2.947538 43 H 4.684614 5.885938 6.293352 5.539527 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092758 4.721745 3.032154 2.508934 1.400089 27 C 7.277182 5.973751 4.413337 3.780067 2.421859 28 C 7.448059 6.309130 5.212713 4.271646 2.796001 29 C 6.485983 5.518662 4.950502 3.764364 2.421356 30 C 5.126646 4.133745 3.767912 2.485200 1.399609 31 C 8.826253 7.727456 6.624511 5.707398 4.231768 32 H 6.316481 7.332819 9.050959 9.468567 10.898727 33 H 5.016046 6.466415 8.799971 8.614025 9.790196 34 H 2.971213 3.096397 4.332395 4.714761 6.047635 35 H 4.850396 5.234668 6.645138 6.196294 6.860765 36 H 1.085227 2.126333 4.476436 3.904942 4.939079 37 H 4.931833 3.482611 1.080050 2.210053 2.943449 38 H 6.288678 4.841542 2.741226 2.737983 2.161548 39 H 8.219742 6.866712 5.076362 4.654756 3.404988 40 H 6.946442 6.154466 5.889949 4.632262 3.404487 41 H 4.473652 3.736783 4.030949 2.675085 2.145756 42 H 2.759266 4.155369 6.491049 6.216739 7.364353 43 H 3.070925 4.102889 6.084186 6.130021 7.410160 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925188 13.244528 13.626107 12.746483 11.371695 33 H 11.060847 12.184971 12.180624 11.044748 9.796985 34 H 7.017634 8.281363 8.690379 7.937579 6.609358 35 H 8.038246 8.858739 8.655810 7.581741 6.610522 36 H 6.244448 7.311354 7.309761 6.235528 4.948754 37 H 2.926240 4.256595 5.285911 5.303283 4.303233 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871143 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609017 9.726992 9.768403 8.695796 7.430429 43 H 8.481470 9.702581 9.978554 9.090946 7.778189 31 32 33 34 35 31 C 0.000000 32 H 15.036660 0.000000 33 H 13.469526 4.163365 0.000000 34 H 10.079699 5.524253 6.068528 0.000000 35 H 9.762668 8.060122 7.049499 4.189892 0.000000 36 H 8.627188 6.889811 4.887917 3.980461 5.092425 37 H 6.626445 9.743838 9.777976 5.032214 7.444359 38 H 4.584407 11.783611 11.266186 6.953036 8.479478 39 H 2.673774 14.058535 13.157747 9.085265 9.811652 40 H 2.675435 13.216644 11.232022 8.522284 7.679897 41 H 4.599264 10.741110 8.923796 6.170465 5.859688 42 H 11.075179 5.193275 2.573656 4.776636 6.230785 43 H 11.339724 4.807811 3.535403 4.762999 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585208 2.284111 0.000000 39 H 8.302911 4.712428 2.456400 0.000000 40 H 6.564851 6.320952 4.954605 4.299223 0.000000 41 H 4.165124 4.771863 4.293353 4.954500 2.479074 42 H 2.498143 7.499387 8.825799 10.684646 8.971269 43 H 3.209685 6.966418 8.491373 10.557099 9.544190 41 42 43 41 H 0.000000 42 H 6.631356 0.000000 43 H 7.174269 1.778603 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): 0.3240872 0.0641934 0.0618321 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 2862.2129779766 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 = 2862.1788857667 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000034 0.000024 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 48. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1800 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3003. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2362 1961. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001230 -0.000000266 0.000000134 2 9 -0.000000255 -0.000001767 0.000000063 3 9 -0.000001116 0.000000750 -0.000000186 4 8 0.000001006 0.000000461 0.000000064 5 1 0.000001096 0.000000471 0.000000023 6 7 0.000000118 0.000001276 0.000000056 7 7 0.000000620 0.000000982 0.000000069 8 7 0.000000150 0.000001233 -0.000000057 9 7 0.000000007 0.000000018 -0.000000073 10 7 -0.000000879 -0.000000973 -0.000000023 11 6 0.000000518 0.000001131 0.000000013 12 6 -0.000000134 0.000001592 -0.000000056 13 6 0.000000199 0.000001306 0.000000064 14 6 0.000000192 0.000000637 -0.000000144 15 6 -0.000000073 0.000000004 0.000000036 16 6 -0.000000082 -0.000000692 -0.000000067 17 6 -0.000000455 -0.000001156 0.000000011 18 6 -0.000001095 -0.000000877 -0.000000003 19 6 -0.000001594 -0.000000479 -0.000000014 20 6 -0.000000912 0.000000259 -0.000000166 21 6 0.000000050 0.000000491 -0.000000029 22 6 0.000000385 0.000000101 0.000000093 23 6 0.000001152 -0.000000578 0.000000091 24 6 0.000000430 -0.000000317 0.000000032 25 6 0.000000237 -0.000000470 0.000000014 26 6 0.000000584 -0.000000743 0.000000148 27 6 0.000000321 -0.000000699 0.000000036 28 6 -0.000000378 -0.000000654 0.000000108 29 6 -0.000000791 -0.000000674 0.000000131 30 6 -0.000000464 -0.000000330 0.000000012 31 6 -0.000000478 -0.000001109 -0.000000304 32 1 0.000000909 0.000000838 0.000000060 33 1 -0.000000673 0.000001814 -0.000000090 34 1 0.000000532 -0.000000787 0.000000082 35 1 -0.000001481 -0.000001460 -0.000000074 36 1 -0.000000356 0.000000756 -0.000000034 37 1 0.000001477 -0.000000784 0.000000130 38 1 0.000001120 -0.000000800 0.000000064 39 1 0.000000647 -0.000001030 0.000000015 40 1 -0.000001267 -0.000000493 -0.000000096 41 1 -0.000000766 -0.000000223 -0.000000054 42 1 -0.000000329 0.000001553 -0.000000073 43 1 0.000000599 0.000001688 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001814 RMS 0.000000698 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 0.000000101 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 26 47 DE= 4.23D-11 DEPred=-1.69D-11 R=-2.50D+00 Trust test=-2.50D+00 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 -1 0 0 Eigenvalues --- 0.00182 0.00225 0.00335 0.00910 0.01125 Eigenvalues --- 0.01248 0.01542 0.01553 0.01703 0.01810 Eigenvalues --- 0.01855 0.01880 0.01949 0.02056 0.02098 Eigenvalues --- 0.02107 0.02151 0.02156 0.02172 0.02199 Eigenvalues --- 0.02212 0.02230 0.02255 0.02264 0.02383 Eigenvalues --- 0.02470 0.02524 0.02542 0.02613 0.02781 Eigenvalues --- 0.03345 0.03938 0.04576 0.05153 0.05411 Eigenvalues --- 0.05793 0.05840 0.06383 0.06893 0.07302 Eigenvalues --- 0.07871 0.08162 0.09232 0.10323 0.11940 Eigenvalues --- 0.12829 0.14129 0.15571 0.15862 0.15904 Eigenvalues --- 0.15984 0.16003 0.16008 0.16011 0.16099 Eigenvalues --- 0.16349 0.17381 0.18427 0.20048 0.20812 Eigenvalues --- 0.21988 0.22497 0.22893 0.22926 0.23773 Eigenvalues --- 0.24132 0.24377 0.24458 0.24885 0.25007 Eigenvalues --- 0.25136 0.25523 0.25920 0.26990 0.27676 Eigenvalues --- 0.29082 0.29984 0.30694 0.31318 0.32572 Eigenvalues --- 0.33160 0.33478 0.34302 0.34678 0.34895 Eigenvalues --- 0.34989 0.35159 0.35269 0.35308 0.35405 Eigenvalues --- 0.35424 0.35508 0.35564 0.35815 0.35952 Eigenvalues --- 0.36031 0.36322 0.36437 0.39802 0.42066 Eigenvalues --- 0.42440 0.42684 0.43598 0.45830 0.46484 Eigenvalues --- 0.46593 0.47659 0.48218 0.48698 0.50040 Eigenvalues --- 0.50602 0.50908 0.51112 0.52715 0.53639 Eigenvalues --- 0.54136 0.56678 0.57405 0.58291 0.60525 Eigenvalues --- 0.64429 0.68125 1.28353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-2.19289194D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38792 0.61208 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29372 R2 3.24114 0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 -0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 -0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 0.00000 -0.00000 0.00000 0.00000 2.55891 R8 2.49689 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 0.00000 -0.00000 0.00000 0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 -0.00000 0.00000 -0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86810 -0.00000 -0.00000 0.00000 0.00000 2.86810 R19 2.05362 0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 -0.00000 -0.00000 -0.00000 -0.00001 2.95665 R22 2.78150 0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80237 0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 -0.00000 -0.00000 0.00000 0.00000 2.98858 R26 2.54340 -0.00000 -0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 -0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54469 -0.00000 -0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 -0.00000 -0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 0.00000 -0.00000 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0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 -0.00000 -0.00000 -0.00000 0.00191 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 0.000021 0.000004 NO Predicted change in Energy=-3.192542D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675943 5.266868 7.282228 2 9 0 -1.112121 8.030602 3.892223 3 9 0 3.895903 9.710003 3.958735 4 8 0 3.114757 5.646235 4.846707 5 1 0 3.306560 5.419897 3.914992 6 7 0 5.274113 7.430732 0.934994 7 7 0 4.410527 6.014512 2.459437 8 7 0 4.980450 7.078956 3.073790 9 7 0 2.050515 7.512681 8.466840 10 7 0 -0.484138 9.387372 15.401923 11 6 0 4.610268 6.276165 1.179774 12 6 0 5.484041 7.909619 2.148428 13 6 0 4.949455 7.185163 4.522145 14 6 0 3.544679 6.939814 5.041681 15 6 0 2.434307 8.036709 4.932839 16 6 0 1.071785 7.565197 4.585907 17 6 0 0.122036 8.444051 4.215685 18 6 0 0.362427 9.864343 4.399314 19 6 0 1.650011 10.255200 4.347616 20 6 0 2.671515 9.404775 4.441678 21 6 0 3.085490 7.562566 6.293815 22 6 0 2.306302 6.890299 7.353244 23 6 0 1.026384 5.483219 8.854795 24 6 0 1.324875 6.728198 9.334687 25 6 0 0.937752 7.281969 10.646720 26 6 0 0.400371 6.469930 11.652734 27 6 0 0.030950 7.006651 12.875467 28 6 0 0.201128 8.375248 13.112435 29 6 0 0.743955 9.195420 12.117811 30 6 0 1.108035 8.648373 10.897418 31 6 0 -0.177895 8.935545 14.378862 32 1 0 4.264381 5.609144 0.403795 33 1 0 5.980225 8.834833 2.399898 34 1 0 0.846364 6.508836 4.649403 35 1 0 -0.458774 10.489128 4.744750 36 1 0 3.720692 8.340025 6.705876 37 1 0 0.459363 4.694686 9.327246 38 1 0 0.277538 5.404654 11.490579 39 1 0 -0.383076 6.371217 13.650034 40 1 0 0.876445 10.255190 12.304046 41 1 0 1.529345 9.276659 10.121843 42 1 0 5.323211 8.167822 4.797215 43 1 0 5.598906 6.417493 4.951393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186874 0.000000 3 F 5.976226 5.282529 0.000000 4 O 2.854097 4.945983 4.232363 0.000000 5 H 3.744410 5.132353 4.330617 0.977809 0.000000 6 N 7.610289 7.063217 4.029584 4.811314 4.098183 7 N 5.594303 6.051210 4.021118 2.741114 1.921184 8 N 5.649281 6.220521 2.980232 2.945629 2.502399 9 N 2.566571 5.585484 5.343846 4.209702 5.164950 10 N 9.358095 11.606394 12.257055 11.762684 12.730272 11 C 6.846086 6.571239 4.474840 4.009958 3.148693 12 C 6.916765 6.823842 3.006789 4.244658 3.749785 13 C 4.691886 6.152583 2.793246 2.416559 2.486745 14 C 3.363179 4.919030 2.995009 1.377024 1.906902 15 C 3.710359 3.695954 2.425913 2.486926 2.940160 16 C 3.594088 2.338214 3.601275 2.814990 3.169646 17 C 4.681111 1.341161 3.988826 4.145159 4.401944 18 C 5.583305 2.407081 3.564180 5.056473 5.353091 19 C 5.787580 3.575695 2.343608 4.861803 5.129471 20 C 5.116851 4.062777 1.351119 3.806197 4.069389 21 C 2.869497 4.858667 3.274271 2.401521 3.209159 22 C 1.742964 4.996456 4.690443 2.912735 3.870940 23 C 1.715139 5.974068 7.076103 4.522460 5.441035 24 C 2.543879 6.103738 6.663498 4.951393 5.917079 25 C 3.990660 7.098286 7.705527 6.407428 7.375278 26 C 4.709115 8.059085 9.050659 7.373491 8.331936 27 C 6.084174 9.113384 10.087323 8.707560 9.671480 28 C 6.769670 9.319642 9.961082 9.179271 10.147451 29 C 6.299603 8.512468 8.761854 8.431274 9.386574 30 C 4.982639 7.374516 7.552786 7.046337 8.000677 31 C 8.201105 10.566991 11.214929 10.607690 11.575568 32 H 7.357310 6.851232 5.439708 4.589388 3.644413 33 H 7.422557 7.292132 2.745960 4.936085 4.594102 34 H 3.026954 2.593215 4.474839 2.434875 2.788855 35 H 6.186099 2.682912 4.493113 6.019480 6.368936 36 H 3.735970 5.600756 3.074788 3.328689 4.060503 37 H 2.447357 6.567905 8.110741 5.294506 6.158324 38 H 4.436749 8.158540 9.399855 7.228362 8.158721 39 H 6.782927 9.924713 11.107584 9.500474 10.454160 40 H 7.123286 8.925354 8.891488 9.047895 9.983073 41 H 4.915621 6.880274 6.616063 6.597013 7.520513 42 H 5.281418 6.500103 2.262428 3.352330 3.520836 43 H 4.705993 6.982969 3.837475 2.603228 2.706321 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193106 6.625938 6.152854 0.000000 10 N 15.693244 14.242256 13.681131 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821933 15.424076 12 C 1.321297 2.200134 1.341604 7.202012 14.610203 13 C 3.610174 2.432207 1.452574 4.906296 12.358933 14 C 4.482947 2.876432 2.439958 3.780531 11.382289 15 C 4.941100 3.756653 3.294874 3.593197 10.951864 16 C 5.568375 4.251317 4.219074 4.002788 11.078241 17 C 6.191417 5.232420 5.174127 4.760126 11.242296 18 C 6.484491 5.913665 5.553515 4.992467 11.045433 19 C 5.723436 5.400842 4.775247 4.964859 11.291830 20 C 4.792409 4.295035 3.551300 4.490834 11.405500 21 C 5.790027 4.342194 3.767401 2.407426 9.951371 22 C 7.091819 5.398529 5.049790 1.301108 8.877114 23 C 9.195610 7.255018 7.183385 2.306094 7.771034 24 C 9.308322 7.569653 7.258449 1.376636 6.866956 25 C 10.636906 8.983219 8.586844 2.458322 5.391330 26 C 11.812977 10.040192 9.744039 3.736339 4.832209 27 C 13.047816 11.342783 10.980695 4.875521 3.509434 28 C 13.225632 11.695233 11.193600 5.074033 2.595330 29 C 12.193927 10.809538 10.208899 4.227092 3.511474 30 C 10.866864 9.436270 8.869488 2.843550 4.834429 31 C 14.585144 13.101860 12.564238 6.476292 1.159563 32 H 2.149399 2.100321 3.130811 8.575392 16.179224 33 H 2.148496 3.228266 2.129973 7.348366 14.530862 34 H 5.852494 4.212311 4.460746 4.126803 11.210392 35 H 7.532199 6.996781 6.633742 5.386068 10.714002 36 H 6.045081 4.890411 4.045903 2.564173 9.715903 37 H 10.054733 8.032461 8.076551 3.348605 7.733899 38 H 11.852895 9.950631 9.785857 4.090260 5.633897 39 H 13.957026 12.179299 11.879614 5.838733 3.489487 40 H 12.512888 11.286691 10.589095 4.860447 3.493012 41 H 10.091032 8.812224 8.149545 2.474323 5.652045 42 H 3.932234 3.306802 2.067198 4.960432 12.152054 43 H 4.154950 2.790069 2.084566 5.113597 12.451392 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538730 0.000000 14 C 4.060818 3.615599 1.517732 0.000000 15 C 4.681861 4.131582 2.686963 1.564593 0.000000 16 C 5.077816 5.052518 3.896770 2.591146 1.482954 17 C 5.836156 5.771505 4.998269 3.828770 2.454961 18 C 6.425310 5.926075 5.313560 4.369465 2.813820 19 C 5.884816 5.003795 4.510202 3.881143 2.424728 20 C 4.918026 3.924893 3.181535 2.682993 1.472790 21 C 5.489371 4.801846 2.599156 1.471908 1.581489 22 C 6.617942 6.182811 3.884370 2.622852 2.681231 23 C 8.507581 8.410319 6.087607 4.796177 4.887156 24 C 8.803451 8.386700 6.042099 4.837583 4.724331 25 C 10.204024 9.658346 7.322128 6.191090 5.954641 26 C 11.289095 10.874200 8.488287 7.335767 7.193655 27 C 12.581455 12.067349 9.695440 8.585975 8.361967 28 C 12.893218 12.179303 9.887163 8.853071 8.485723 29 C 11.962905 11.113519 8.911875 7.937470 7.471528 30 C 10.598378 9.810199 7.585618 6.568566 6.140792 31 C 14.290372 13.516417 11.247596 10.248094 9.841689 32 H 1.080138 3.134247 4.462507 4.878386 5.454768 33 H 3.148375 1.079562 2.878859 4.062265 4.430161 34 H 5.124397 5.452075 4.160405 2.760530 2.221778 35 H 7.493551 6.979385 6.341505 5.358492 3.797322 36 H 5.965624 4.905607 2.759030 2.181998 2.211435 37 H 9.279677 9.333735 7.032240 5.738104 5.863475 38 H 11.218057 10.984458 8.576486 7.390481 7.388053 39 H 13.433165 13.002948 10.602677 9.479151 9.311337 40 H 12.390460 11.395974 9.304432 8.417430 7.853870 41 H 9.922483 9.004653 6.886809 5.943944 5.411303 42 H 4.143976 2.666197 1.086727 2.175073 2.895056 43 H 3.901602 3.177459 1.093324 2.121514 3.554841 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452149 0.000000 19 C 2.761746 2.373262 1.346593 0.000000 20 C 2.442127 2.733845 2.354758 1.332494 0.000000 21 C 2.640448 3.725279 4.037621 3.619195 2.644905 22 C 3.104460 4.126674 4.620529 4.559285 3.864348 23 C 4.749747 5.577249 6.283820 6.593586 6.128675 24 C 4.828616 5.531288 5.926181 6.116889 5.737512 25 C 6.068908 6.585897 6.784523 7.001867 6.783421 26 C 7.182649 7.699631 8.008469 8.321936 8.109916 27 C 8.373298 8.778738 8.951059 9.268154 9.157095 28 C 8.609060 8.897368 8.840922 9.080504 9.074402 29 C 7.713280 7.962094 7.756818 7.894302 7.917218 30 C 6.403886 6.757181 6.652809 6.765762 6.685297 31 C 9.967021 10.179473 10.037230 10.281470 10.348282 32 H 5.613277 6.302875 7.021121 6.631327 5.766155 33 H 5.521176 6.145581 6.051215 4.955986 3.929537 34 H 1.082010 2.111355 3.399437 3.843458 3.429401 35 H 3.304121 2.190797 1.088143 2.158567 3.326618 36 H 3.480135 4.377465 4.349910 3.676548 2.713127 37 H 5.576306 6.348195 7.142777 7.558682 7.137740 38 H 7.278274 7.885823 8.377474 8.742620 8.450982 39 H 9.257462 9.672575 9.916326 10.283664 10.164980 40 H 8.175811 8.322916 7.931063 7.993947 8.109397 41 H 5.812492 6.128333 5.869788 5.857799 5.795278 42 H 4.299120 5.240868 5.257935 4.248727 2.947533 43 H 4.684617 5.885942 6.293352 5.539523 4.213464 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092760 4.721747 3.032153 2.508934 1.400089 27 C 7.277184 5.973752 4.413337 3.780067 2.421860 28 C 7.448059 6.309130 5.212714 4.271647 2.796002 29 C 6.485980 5.518661 4.950504 3.764364 2.421356 30 C 5.126642 4.133743 3.767914 2.485200 1.399609 31 C 8.826252 7.727455 6.624512 5.707398 4.231768 32 H 6.316485 7.332822 9.050960 9.468570 10.898731 33 H 5.016048 6.466418 8.799974 8.614029 9.790199 34 H 2.971216 3.096399 4.332391 4.714761 6.047636 35 H 4.850379 5.234640 6.645096 6.196251 6.860716 36 H 1.085227 2.126333 4.476437 3.904942 4.939078 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288683 4.841546 2.741223 2.737984 2.161548 39 H 8.219745 6.866714 5.076361 4.654756 3.404988 40 H 6.946436 6.154463 5.889951 4.632262 3.404487 41 H 4.473645 3.736779 4.030952 2.675085 2.145756 42 H 2.759264 4.155368 6.491052 6.216740 7.364353 43 H 3.070920 4.102886 6.084190 6.130020 7.410157 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925190 13.244531 13.626111 12.746488 11.371700 33 H 11.060855 12.184978 12.180625 11.044745 9.796981 34 H 7.017625 8.281356 8.690382 7.937590 6.609370 35 H 8.038180 8.858671 8.655757 7.581706 6.610491 36 H 6.244453 7.311357 7.309759 6.235520 4.948745 37 H 2.926237 4.256594 5.285913 5.303287 4.303237 38 H 1.084525 2.131927 3.385363 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405000 3.871142 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609025 9.726998 9.768400 8.695784 7.430417 43 H 8.481479 9.702587 9.978548 9.090928 7.778172 31 32 33 34 35 31 C 0.000000 32 H 15.036664 0.000000 33 H 13.469527 4.163366 0.000000 34 H 10.079701 5.524263 6.068530 0.000000 35 H 9.762614 8.060170 7.049520 4.189894 0.000000 36 H 8.627186 6.889814 4.887921 3.980464 5.092406 37 H 6.626447 9.743838 9.777979 5.032208 7.444314 38 H 4.584407 11.783613 11.266200 6.953018 8.479402 39 H 2.673774 14.058537 13.157756 9.085252 9.811575 40 H 2.675435 13.216650 11.232014 8.522301 7.679876 41 H 4.599264 10.741116 8.923788 6.170487 5.859679 42 H 11.075175 5.193274 2.573656 4.776634 6.230776 43 H 11.339716 4.807810 3.535402 4.763003 7.301808 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585218 2.284103 0.000000 39 H 8.302918 4.712425 2.456400 0.000000 40 H 6.564839 6.320956 4.954605 4.299223 0.000000 41 H 4.165108 4.771868 4.293353 4.954500 2.479074 42 H 2.498140 7.499391 8.825816 10.684657 8.971251 43 H 3.209677 6.966423 8.491393 10.557111 9.544163 41 42 43 41 H 0.000000 42 H 6.631335 0.000000 43 H 7.174240 1.778603 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): 0.3240873 0.0641934 0.0618321 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 2862.2131659993 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 = 2862.1790737895 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000016 -0.000017 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2168. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3193 3076. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2168. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2749 1777. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001175 -0.000000233 0.000000034 2 9 -0.000000390 -0.000001869 -0.000000002 3 9 -0.000001204 0.000000787 -0.000000027 4 8 0.000001033 0.000000455 0.000000163 5 1 0.000001055 0.000000445 -0.000000027 6 7 0.000000034 0.000001339 -0.000000128 7 7 0.000000772 0.000001023 0.000000135 8 7 0.000000107 0.000001190 -0.000000145 9 7 -0.000000034 -0.000000007 0.000000034 10 7 -0.000000823 -0.000001032 -0.000000071 11 6 0.000000611 0.000001183 0.000000077 12 6 -0.000000194 0.000001437 0.000000077 13 6 0.000000184 0.000001327 0.000000001 14 6 0.000000475 0.000000500 0.000000017 15 6 -0.000000616 0.000000293 -0.000000002 16 6 0.000000105 -0.000000673 0.000000065 17 6 -0.000000323 -0.000000912 0.000000010 18 6 -0.000001336 -0.000001410 -0.000000073 19 6 -0.000001228 -0.000000007 -0.000000190 20 6 -0.000000840 -0.000000018 -0.000000069 21 6 0.000000016 0.000000351 -0.000000024 22 6 0.000000332 -0.000000022 0.000000040 23 6 0.000001209 -0.000000421 0.000000103 24 6 0.000000456 -0.000000293 0.000000027 25 6 0.000000206 -0.000000423 0.000000044 26 6 0.000000660 -0.000000651 -0.000000009 27 6 0.000000400 -0.000000782 0.000000068 28 6 -0.000000322 -0.000000808 -0.000000087 29 6 -0.000000824 -0.000000564 0.000000013 30 6 -0.000000497 -0.000000535 -0.000000064 31 6 -0.000000615 -0.000000912 0.000000086 32 1 0.000000933 0.000000834 0.000000022 33 1 -0.000000686 0.000001809 -0.000000119 34 1 0.000000498 -0.000000751 0.000000072 35 1 -0.000001516 -0.000001359 -0.000000089 36 1 -0.000000347 0.000000843 -0.000000063 37 1 0.000001513 -0.000000825 0.000000120 38 1 0.000001189 -0.000000833 0.000000110 39 1 0.000000717 -0.000001059 0.000000116 40 1 -0.000001330 -0.000000438 -0.000000082 41 1 -0.000000843 -0.000000185 -0.000000093 42 1 -0.000000339 0.000001553 -0.000000069 43 1 0.000000625 0.000001651 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001869 RMS 0.000000706 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 0.000000054 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 22 26 48 DE= -7.28D-12 DEPred=-3.19D-11 R= 2.28D-01 Trust test= 2.28D-01 RLast= 8.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00201 0.00226 0.00360 0.00876 0.01183 Eigenvalues --- 0.01309 0.01541 0.01592 0.01678 0.01811 Eigenvalues --- 0.01859 0.01890 0.01957 0.02044 0.02096 Eigenvalues --- 0.02114 0.02152 0.02159 0.02168 0.02201 Eigenvalues --- 0.02211 0.02232 0.02250 0.02261 0.02388 Eigenvalues --- 0.02463 0.02522 0.02532 0.02607 0.02727 Eigenvalues --- 0.03176 0.03554 0.04562 0.05188 0.05382 Eigenvalues --- 0.05740 0.05811 0.06400 0.06871 0.07275 Eigenvalues --- 0.07634 0.08081 0.09228 0.10577 0.12507 Eigenvalues --- 0.12923 0.14060 0.15718 0.15849 0.15878 Eigenvalues --- 0.15987 0.16003 0.16009 0.16023 0.16084 Eigenvalues --- 0.16363 0.17518 0.18483 0.19647 0.20888 Eigenvalues --- 0.21985 0.22436 0.22868 0.22907 0.23853 Eigenvalues --- 0.24092 0.24422 0.24528 0.24895 0.24994 Eigenvalues --- 0.25319 0.25483 0.25910 0.26603 0.27458 Eigenvalues --- 0.29528 0.29964 0.30737 0.31258 0.32584 Eigenvalues --- 0.32838 0.33331 0.34327 0.34713 0.34837 Eigenvalues --- 0.34992 0.35157 0.35252 0.35312 0.35398 Eigenvalues --- 0.35425 0.35499 0.35583 0.35798 0.36013 Eigenvalues --- 0.36093 0.36120 0.36364 0.40310 0.42116 Eigenvalues --- 0.42457 0.42572 0.44219 0.45828 0.46265 Eigenvalues --- 0.46639 0.47726 0.48116 0.48824 0.49839 Eigenvalues --- 0.50617 0.51047 0.51298 0.52745 0.53551 Eigenvalues --- 0.54017 0.56647 0.57532 0.58251 0.60504 Eigenvalues --- 0.64298 0.67637 1.28300 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-5.47908355D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88552 0.11448 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 -0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 -0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 -0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 -0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 -0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 0.00000 -0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95665 0.00000 0.00000 0.00000 0.00001 2.95666 R22 2.78150 0.00000 -0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 -0.00000 -0.00000 -0.00000 -0.00000 2.80237 R24 2.78317 -0.00000 -0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 0.00000 -0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 -0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 -0.00000 -0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54469 R30 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 -0.00000 0.00000 0.00191 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 0.000027 0.000004 NO Predicted change in Energy=-1.602726D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675982 5.266848 7.282246 2 9 0 -1.112109 8.030610 3.892239 3 9 0 3.895926 9.709996 3.958764 4 8 0 3.114757 5.646228 4.846706 5 1 0 3.306542 5.419899 3.914985 6 7 0 5.274086 7.430752 0.934985 7 7 0 4.410487 6.014531 2.459419 8 7 0 4.980437 7.078955 3.073779 9 7 0 2.050525 7.512674 8.466843 10 7 0 -0.484187 9.387392 15.401897 11 6 0 4.610220 6.276196 1.179757 12 6 0 5.484036 7.909620 2.148423 13 6 0 4.949460 7.185146 4.522136 14 6 0 3.544687 6.939804 5.041684 15 6 0 2.434319 8.036707 4.932855 16 6 0 1.071794 7.565200 4.585927 17 6 0 0.122050 8.444056 4.215698 18 6 0 0.362448 9.864347 4.399317 19 6 0 1.650033 10.255202 4.347621 20 6 0 2.671532 9.404771 4.441693 21 6 0 3.085510 7.562553 6.293823 22 6 0 2.306323 6.890287 7.353253 23 6 0 1.026417 5.483203 8.854810 24 6 0 1.324890 6.728190 9.334693 25 6 0 0.937756 7.281966 10.646721 26 6 0 0.400385 6.469928 11.652740 27 6 0 0.030951 7.006654 12.875468 28 6 0 0.201105 8.375257 13.112423 29 6 0 0.743921 9.195429 12.117792 30 6 0 1.108014 8.648375 10.897406 31 6 0 -0.177932 8.935560 14.378842 32 1 0 4.264312 5.609191 0.403773 33 1 0 5.980239 8.834821 2.399898 34 1 0 0.846367 6.508841 4.649434 35 1 0 -0.458753 10.489139 4.744744 36 1 0 3.720719 8.340008 6.705881 37 1 0 0.459402 4.694668 9.327265 38 1 0 0.277571 5.404648 11.490596 39 1 0 -0.383066 6.371221 13.650039 40 1 0 0.876391 10.255202 12.304017 41 1 0 1.529316 9.276661 10.121826 42 1 0 5.323228 8.167798 4.797213 43 1 0 5.598908 6.417465 4.951368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186904 0.000000 3 F 5.976223 5.282535 0.000000 4 O 2.854095 4.945976 4.232360 0.000000 5 H 3.744409 5.132330 4.330614 0.977809 0.000000 6 N 7.610292 7.063191 4.029580 4.811318 4.098189 7 N 5.594301 6.051166 4.021103 2.741113 1.921185 8 N 5.649278 6.220501 2.980224 2.945630 2.502402 9 N 2.566571 5.585473 5.343829 4.209703 5.164949 10 N 9.358095 11.606351 12.257029 11.762686 12.730270 11 C 6.846087 6.571193 4.474828 4.009961 3.148697 12 C 6.916766 6.823830 3.006789 4.244662 3.749791 13 C 4.691880 6.152577 2.793239 2.416558 2.486747 14 C 3.363177 4.919027 2.995004 1.377024 1.906902 15 C 3.710368 3.695953 2.425911 2.486927 2.940156 16 C 3.594106 2.338214 3.601278 2.814987 3.169633 17 C 4.681140 1.341161 3.988829 4.145154 4.401924 18 C 5.583336 2.407080 3.564180 5.056470 5.353072 19 C 5.787605 3.575697 2.343607 4.861804 5.129459 20 C 5.116861 4.062777 1.351119 3.806196 4.069381 21 C 2.869497 4.858671 3.274261 2.401521 3.209157 22 C 1.742964 4.996462 4.690432 2.912735 3.870939 23 C 1.715139 5.974084 7.076095 4.522459 5.441034 24 C 2.543880 6.103734 6.663483 4.951393 5.917077 25 C 3.990660 7.098270 7.705509 6.407429 7.375277 26 C 4.709115 8.059079 9.050642 7.373493 8.331937 27 C 6.084175 9.113368 10.087303 8.707562 9.671481 28 C 6.769670 9.319608 9.961059 9.179272 10.147450 29 C 6.299602 8.512425 8.761830 8.431274 9.386570 30 C 4.982639 7.374479 7.552763 7.046337 8.000674 31 C 8.201105 10.566951 11.214905 10.607692 11.575566 32 H 7.357312 6.851173 5.439694 4.589390 3.644415 33 H 7.422559 7.292136 2.745971 4.936090 4.594109 34 H 3.026963 2.593213 4.474844 2.434873 2.788847 35 H 6.186140 2.682909 4.493112 6.019481 6.368919 36 H 3.735968 5.600762 3.074771 3.328689 4.060502 37 H 2.447357 6.567927 8.110735 5.294505 6.158323 38 H 4.436750 8.158548 9.399840 7.228365 8.158724 39 H 6.782928 9.924703 11.107565 9.500477 10.454162 40 H 7.123286 8.925298 8.891461 9.047895 9.983068 41 H 4.915621 6.880227 6.616038 6.597012 7.520507 42 H 5.281411 6.500105 2.262424 3.352329 3.520837 43 H 4.705981 6.982961 3.837469 2.603223 2.706321 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193103 6.625934 6.152856 0.000000 10 N 15.693237 14.242253 13.681136 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821927 15.424066 12 C 1.321297 2.200134 1.341604 7.202013 14.610205 13 C 3.610174 2.432207 1.452574 4.906304 12.358949 14 C 4.482948 2.876427 2.439957 3.780531 11.382291 15 C 4.941095 3.756637 3.294870 3.593185 10.951844 16 C 5.568367 4.251291 4.219065 4.002771 11.078207 17 C 6.191392 5.232379 5.174108 4.760118 11.242262 18 C 6.484456 5.913621 5.553493 4.992468 11.045409 19 C 5.723405 5.400806 4.775228 4.964861 11.291812 20 C 4.792394 4.295009 3.551288 4.490825 11.405478 21 C 5.790024 4.342187 3.767399 2.407426 9.951372 22 C 7.091818 5.398524 5.049790 1.301108 8.877114 23 C 9.195611 7.255016 7.183384 2.306094 7.771034 24 C 9.308321 7.569650 7.258450 1.376635 6.866956 25 C 10.636903 8.983216 8.586846 2.458322 5.391330 26 C 11.812977 10.040192 9.744042 3.736338 4.832209 27 C 13.047814 11.342782 10.980698 4.875521 3.509434 28 C 13.225627 11.695230 11.193604 5.074033 2.595330 29 C 12.193919 10.809532 10.208903 4.227092 3.511473 30 C 10.866857 9.436264 8.869490 2.843550 4.834429 31 C 14.585138 13.101856 12.564243 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575383 16.179208 33 H 2.148496 3.228266 2.129973 7.348370 14.530868 34 H 5.852499 4.212298 4.460746 4.126777 11.210348 35 H 7.532160 6.996736 6.633721 5.386078 10.713982 36 H 6.045076 4.890405 4.045900 2.564179 9.715912 37 H 10.054735 8.032460 8.076550 3.348605 7.733898 38 H 11.852897 9.950633 9.785860 4.090259 5.633898 39 H 13.957026 12.179300 11.879618 5.838733 3.489487 40 H 12.512878 11.286684 10.589099 4.860448 3.493012 41 H 10.091023 8.812215 8.149547 2.474324 5.652044 42 H 3.932233 3.306802 2.067198 4.960439 12.152070 43 H 4.154948 2.790074 2.084567 5.113616 12.451429 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060815 3.615602 1.517732 0.000000 15 C 4.681847 4.131584 2.686965 1.564595 0.000000 16 C 5.077794 5.052517 3.896768 2.591145 1.482953 17 C 5.836114 5.771493 4.998264 3.828769 2.454960 18 C 6.425260 5.926057 5.313557 4.369466 2.813819 19 C 5.884774 5.003779 4.510201 3.881147 2.424731 20 C 4.918000 3.924888 3.181534 2.682993 1.472789 21 C 5.489365 4.801846 2.599158 1.471908 1.581489 22 C 6.617938 6.182811 3.884372 2.622851 2.681229 23 C 8.507580 8.410321 6.087606 4.796176 4.887157 24 C 8.803447 8.386701 6.042104 4.837583 4.724323 25 C 10.204018 9.658348 7.322137 6.191091 5.954628 26 C 11.289093 10.874202 8.488295 7.335768 7.193646 27 C 12.581452 12.067351 9.695450 8.585976 8.361955 28 C 12.893210 12.179305 9.887177 8.853072 8.485705 29 C 11.962893 11.113520 8.911891 7.937471 7.471506 30 C 10.598367 9.810200 7.585632 6.568566 6.140772 31 C 14.290363 13.516419 11.247611 10.248095 9.841670 32 H 1.080138 3.134247 4.462508 4.878382 5.454750 33 H 3.148375 1.079562 2.878858 4.062270 4.430170 34 H 5.124390 5.452083 4.160405 2.760529 2.221777 35 H 7.493498 6.979365 6.341505 5.358496 3.797324 36 H 5.965617 4.905604 2.759032 2.181997 2.211434 37 H 9.279677 9.333736 7.032238 5.738103 5.863477 38 H 11.218059 10.984460 8.576489 7.390481 7.388049 39 H 13.433163 13.002951 10.602685 9.479151 9.311327 40 H 12.390445 11.395975 9.304451 8.417431 7.853846 41 H 9.922468 9.004653 6.886825 5.943944 5.411279 42 H 4.143975 2.666197 1.086726 2.175073 2.895061 43 H 3.901604 3.177456 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761750 2.373265 1.346594 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640448 3.725284 4.037632 3.619206 2.644906 22 C 3.104458 4.126681 4.620544 4.559298 3.864349 23 C 4.749750 5.577265 6.283844 6.593605 6.128678 24 C 4.828604 5.531287 5.926189 6.116896 5.737506 25 C 6.068888 6.585885 6.784521 7.001866 6.783410 26 C 7.182636 7.699627 8.008475 8.321940 8.109908 27 C 8.373279 8.778726 8.951057 9.268153 9.157084 28 C 8.609031 8.897342 8.840907 9.080492 9.074385 29 C 7.713244 7.962059 7.756793 7.894284 7.917197 30 C 6.403853 6.757151 6.652790 6.765748 6.685278 31 C 9.966990 10.179443 10.037210 10.281454 10.348262 32 H 5.613248 6.302822 7.021059 6.631275 5.766123 33 H 5.521186 6.145584 6.051213 4.955985 3.929544 34 H 1.082010 2.111355 3.399435 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480134 4.377471 4.349924 3.676561 2.713128 37 H 5.576313 6.348215 7.142804 7.558703 7.137745 38 H 7.278270 7.885831 8.377491 8.742632 8.450980 39 H 9.257447 9.672569 9.916329 10.283666 10.164971 40 H 8.175769 8.322871 7.931027 7.993920 8.109371 41 H 5.812452 6.128293 5.869759 5.857778 5.795255 42 H 4.299122 5.240871 5.257941 4.248735 2.947539 43 H 4.684613 5.885937 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092760 4.721747 3.032154 2.508934 1.400089 27 C 7.277184 5.973752 4.413337 3.780067 2.421860 28 C 7.448059 6.309129 5.212714 4.271647 2.796002 29 C 6.485981 5.518661 4.950503 3.764364 2.421356 30 C 5.126643 4.133744 3.767914 2.485200 1.399609 31 C 8.826253 7.727455 6.624512 5.707398 4.231768 32 H 6.316477 7.332817 9.050959 9.468564 10.898722 33 H 5.016051 6.466421 8.799976 8.614032 9.790203 34 H 2.971209 3.096386 4.332382 4.714738 6.047605 35 H 4.850397 5.234663 6.645131 6.196269 6.860723 36 H 1.085227 2.126334 4.476437 3.904946 4.939084 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288682 4.841545 2.741224 2.737984 2.161548 39 H 8.219745 6.866714 5.076361 4.654756 3.404988 40 H 6.946438 6.154464 5.889950 4.632262 3.404487 41 H 4.473647 3.736780 4.030951 2.675085 2.145756 42 H 2.759265 4.155369 6.491050 6.216744 7.364361 43 H 3.070925 4.102893 6.084191 6.130034 7.410178 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925186 13.244524 13.626098 12.746470 11.371683 33 H 11.060858 12.184982 12.180631 11.044752 9.796988 34 H 7.017600 8.281326 8.690342 7.937545 6.609328 35 H 8.038196 8.858678 8.655747 7.581685 6.610477 36 H 6.244456 7.311362 7.309767 6.235532 4.948756 37 H 2.926238 4.256594 5.285913 5.303286 4.303237 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609030 9.727006 9.768413 8.695801 7.430432 43 H 8.481496 9.702610 9.978579 9.090964 7.778203 31 32 33 34 35 31 C 0.000000 32 H 15.036649 0.000000 33 H 13.469533 4.163366 0.000000 34 H 10.079660 5.524252 6.068545 0.000000 35 H 9.762598 8.060103 7.049517 4.189892 0.000000 36 H 8.627195 6.889806 4.887920 3.980458 5.092427 37 H 6.626447 9.743839 9.777981 5.032203 7.444354 38 H 4.584407 11.783615 11.266201 6.953004 8.479430 39 H 2.673774 14.058534 13.157760 9.085226 9.811588 40 H 2.675435 13.216627 11.232022 8.522251 7.679840 41 H 4.599264 10.741094 8.923795 6.170440 5.859653 42 H 11.075190 5.193274 2.573655 4.776637 6.230785 43 H 11.339751 4.807814 3.535396 4.762999 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585218 2.284105 0.000000 39 H 8.302921 4.712426 2.456400 0.000000 40 H 6.564853 6.320955 4.954605 4.299223 0.000000 41 H 4.165123 4.771867 4.293353 4.954500 2.479074 42 H 2.498140 7.499387 8.825816 10.684662 8.971272 43 H 3.209686 6.966421 8.491403 10.557132 9.544204 41 42 43 41 H 0.000000 42 H 6.631354 0.000000 43 H 7.174275 1.778603 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): 0.3240885 0.0641935 0.0618321 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 2862.2140816910 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 = 2862.1799894548 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000025 -0.000008 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2129. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2346 1840. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2129. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2441 2221. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001114 -0.000000280 0.000000065 2 9 -0.000000269 -0.000001802 0.000000003 3 9 -0.000000963 0.000000835 -0.000000174 4 8 0.000000984 0.000000459 0.000000034 5 1 0.000001071 0.000000427 0.000000086 6 7 -0.000000023 0.000001383 -0.000000167 7 7 0.000000830 0.000000892 -0.000000083 8 7 0.000000139 0.000001338 0.000000115 9 7 0.000000169 -0.000000050 0.000000071 10 7 -0.000000763 -0.000001079 -0.000000042 11 6 0.000000692 0.000000962 0.000000118 12 6 -0.000000234 0.000001541 -0.000000119 13 6 0.000000026 0.000001321 0.000000103 14 6 0.000000257 0.000000850 0.000000005 15 6 -0.000000041 -0.000000327 0.000000065 16 6 -0.000000134 -0.000000563 -0.000000021 17 6 -0.000000375 -0.000001119 -0.000000016 18 6 -0.000001111 -0.000000776 -0.000000030 19 6 -0.000001792 -0.000000492 -0.000000049 20 6 -0.000000964 0.000000205 -0.000000024 21 6 0.000000025 0.000000434 -0.000000103 22 6 0.000000347 0.000000196 0.000000034 23 6 0.000001043 -0.000000523 0.000000033 24 6 0.000000506 -0.000000284 0.000000037 25 6 0.000000178 -0.000000484 0.000000044 26 6 0.000000621 -0.000000750 0.000000002 27 6 0.000000338 -0.000000930 0.000000064 28 6 -0.000000279 -0.000000796 -0.000000090 29 6 -0.000000694 -0.000000464 -0.000000073 30 6 -0.000000498 -0.000000415 -0.000000044 31 6 -0.000000694 -0.000000825 0.000000136 32 1 0.000000999 0.000000827 0.000000074 33 1 -0.000000722 0.000001840 -0.000000055 34 1 0.000000546 -0.000000776 0.000000021 35 1 -0.000001409 -0.000001505 -0.000000086 36 1 -0.000000410 0.000000784 -0.000000037 37 1 0.000001488 -0.000000784 0.000000125 38 1 0.000001132 -0.000000773 0.000000099 39 1 0.000000678 -0.000001053 0.000000084 40 1 -0.000001267 -0.000000472 -0.000000065 41 1 -0.000000816 -0.000000212 -0.000000051 42 1 -0.000000330 0.000001544 -0.000000061 43 1 0.000000606 0.000001693 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001840 RMS 0.000000703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000097 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 22 26 49 DE= -5.96D-11 DEPred=-1.60D-11 R= 3.72D+00 Trust test= 3.72D+00 RLast= 9.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00149 0.00231 0.00519 0.00842 0.01101 Eigenvalues --- 0.01217 0.01504 0.01629 0.01686 0.01810 Eigenvalues --- 0.01860 0.01892 0.01959 0.01968 0.02099 Eigenvalues --- 0.02111 0.02146 0.02153 0.02167 0.02199 Eigenvalues --- 0.02207 0.02222 0.02232 0.02253 0.02385 Eigenvalues --- 0.02463 0.02519 0.02541 0.02613 0.02804 Eigenvalues --- 0.02997 0.03617 0.04365 0.05186 0.05510 Eigenvalues --- 0.05766 0.05832 0.06461 0.06880 0.07453 Eigenvalues --- 0.07628 0.08140 0.09248 0.10443 0.12271 Eigenvalues --- 0.13341 0.14257 0.15595 0.15850 0.15890 Eigenvalues --- 0.15991 0.16003 0.16009 0.16030 0.16082 Eigenvalues --- 0.16306 0.17343 0.18620 0.19872 0.20974 Eigenvalues --- 0.21989 0.22615 0.22853 0.22956 0.23759 Eigenvalues --- 0.24194 0.24253 0.24500 0.24896 0.24990 Eigenvalues --- 0.25308 0.25406 0.25918 0.26930 0.27518 Eigenvalues --- 0.29333 0.30088 0.30453 0.31528 0.32576 Eigenvalues --- 0.32779 0.33363 0.34363 0.34669 0.34866 Eigenvalues --- 0.35006 0.35166 0.35298 0.35315 0.35402 Eigenvalues --- 0.35429 0.35505 0.35604 0.35808 0.36031 Eigenvalues --- 0.36141 0.36347 0.36513 0.40338 0.42317 Eigenvalues --- 0.42504 0.42863 0.43412 0.45825 0.46565 Eigenvalues --- 0.46649 0.47757 0.48133 0.48803 0.50055 Eigenvalues --- 0.50569 0.51198 0.51370 0.52783 0.53807 Eigenvalues --- 0.54073 0.56660 0.57690 0.58556 0.60499 Eigenvalues --- 0.64328 0.68272 1.28407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.82464386D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30361 0.69639 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 -0.00000 0.00000 3.29372 R2 3.24114 0.00000 -0.00000 0.00000 -0.00000 3.24114 R3 2.53443 0.00000 -0.00000 0.00000 -0.00000 2.53443 R4 2.55325 0.00000 -0.00000 0.00000 -0.00000 2.55325 R5 1.84779 -0.00000 -0.00000 0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 0.00000 2.60220 R7 2.55891 0.00000 0.00000 -0.00000 0.00000 2.55891 R8 2.49689 0.00000 -0.00000 0.00000 0.00000 2.49689 R9 2.56006 0.00000 0.00000 -0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 0.00000 -0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 -0.00000 0.00000 -0.00000 2.74497 R13 2.45874 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0.00000 -0.00000 2.51805 R32 2.79109 -0.00000 -0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 -0.00000 -0.00000 0.00000 -0.00000 2.05078 R34 2.58372 0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 0.00000 -0.00000 0.00000 -0.00000 2.04100 R36 2.78884 0.00000 -0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 0.00000 0.00000 -0.00000 0.00000 2.64488 R39 2.61822 0.00000 -0.00000 0.00000 0.00000 2.61822 R40 2.04946 -0.00000 -0.00000 0.00000 -0.00000 2.04946 R41 2.64438 0.00000 0.00000 -0.00000 0.00000 2.64438 R42 2.04854 0.00000 -0.00000 0.00000 -0.00000 2.04854 R43 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71321 0.00000 -0.00000 0.00000 0.00000 2.71321 R45 2.61928 0.00000 -0.00000 0.00000 -0.00000 2.61928 R46 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 R47 2.04733 -0.00000 -0.00000 0.00000 -0.00000 2.04733 A1 1.55291 -0.00000 0.00000 -0.00000 0.00000 1.55291 A2 1.86619 0.00000 0.00000 0.00000 0.00000 1.86620 A3 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D108 -0.00186 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 -0.00000 -0.00000 0.00000 0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 -0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.931646D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675936 5.266868 7.282229 2 9 0 -1.112112 8.030604 3.892196 3 9 0 3.895917 9.710003 3.958760 4 8 0 3.114753 5.646234 4.846708 5 1 0 3.306553 5.419898 3.914992 6 7 0 5.274107 7.430738 0.934998 7 7 0 4.410520 6.014514 2.459437 8 7 0 4.980447 7.078954 3.073793 9 7 0 2.050512 7.512680 8.466842 10 7 0 -0.484131 9.387369 15.401929 11 6 0 4.610260 6.276172 1.179774 12 6 0 5.484039 7.909620 2.148434 13 6 0 4.949455 7.185157 4.522148 14 6 0 3.544678 6.939812 5.041685 15 6 0 2.434307 8.036711 4.932842 16 6 0 1.071787 7.565200 4.585902 17 6 0 0.122044 8.444053 4.215666 18 6 0 0.362435 9.864345 4.399289 19 6 0 1.650020 10.255203 4.347603 20 6 0 2.671521 9.404775 4.441681 21 6 0 3.085488 7.562564 6.293818 22 6 0 2.306297 6.890298 7.353245 23 6 0 1.026379 5.483219 8.854796 24 6 0 1.324871 6.728198 9.334689 25 6 0 0.937751 7.281968 10.646723 26 6 0 0.400387 6.469926 11.652743 27 6 0 0.030968 7.006646 12.875477 28 6 0 0.201131 8.375247 13.112440 29 6 0 0.743940 9.195422 12.117809 30 6 0 1.108019 8.648375 10.897415 31 6 0 -0.177889 8.935543 14.378867 32 1 0 4.264370 5.609154 0.403793 33 1 0 5.980225 8.834831 2.399905 34 1 0 0.846363 6.508840 4.649404 35 1 0 -0.458769 10.489134 4.744711 36 1 0 3.720691 8.340022 6.705879 37 1 0 0.459356 4.694688 9.327248 38 1 0 0.277567 5.404648 11.490593 39 1 0 -0.383043 6.371210 13.650049 40 1 0 0.876418 10.255194 12.304039 41 1 0 1.529315 9.276664 10.121835 42 1 0 5.323215 8.167812 4.797222 43 1 0 5.598902 6.417482 4.951393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186884 0.000000 3 F 5.976221 5.282534 0.000000 4 O 2.854097 4.945978 4.232362 0.000000 5 H 3.744410 5.132339 4.330620 0.977809 0.000000 6 N 7.610289 7.063189 4.029589 4.811314 4.098184 7 N 5.594305 6.051188 4.021122 2.741114 1.921185 8 N 5.649281 6.220506 2.980233 2.945629 2.502400 9 N 2.566571 5.585501 5.343833 4.209702 5.164950 10 N 9.358095 11.606426 12.257040 11.762684 12.730272 11 C 6.846087 6.571210 4.474846 4.009959 3.148694 12 C 6.916765 6.823822 3.006791 4.244657 3.749785 13 C 4.691887 6.152578 2.793242 2.416558 2.486745 14 C 3.363179 4.919028 2.995005 1.377024 1.906902 15 C 3.710360 3.695953 2.425912 2.486927 2.940160 16 C 3.594092 2.338214 3.601277 2.814988 3.169640 17 C 4.681121 1.341161 3.988828 4.145155 4.401933 18 C 5.583316 2.407081 3.564181 5.056471 5.353081 19 C 5.787589 3.575696 2.343607 4.861804 5.129466 20 C 5.116852 4.062777 1.351119 3.806196 4.069387 21 C 2.869497 4.858672 3.274261 2.401521 3.209158 22 C 1.742964 4.996467 4.690433 2.912735 3.870939 23 C 1.715139 5.974087 7.076096 4.522460 5.441035 24 C 2.543879 6.103759 6.663487 4.951392 5.917078 25 C 3.990660 7.098312 7.705515 6.407428 7.375278 26 C 4.709115 8.059123 9.050647 7.373490 8.331935 27 C 6.084174 9.113423 10.087310 8.707559 9.671479 28 C 6.769669 9.319672 9.961068 9.179271 10.147451 29 C 6.299602 8.512487 8.761840 8.431275 9.386574 30 C 4.982639 7.374531 7.552772 7.046338 8.000677 31 C 8.201105 10.567022 11.214915 10.607690 11.575568 32 H 7.357311 6.851199 5.439716 4.589389 3.644414 33 H 7.422556 7.292115 2.745959 4.936084 4.594103 34 H 3.026954 2.593214 4.474843 2.434873 2.788850 35 H 6.186115 2.682910 4.493113 6.019480 6.368927 36 H 3.735971 5.600762 3.074771 3.328689 4.060502 37 H 2.447358 6.567925 8.110734 5.294507 6.158325 38 H 4.436749 8.158584 9.399843 7.228360 8.158720 39 H 6.782927 9.924759 11.107571 9.500472 10.454159 40 H 7.123286 8.925366 8.891473 9.047897 9.983073 41 H 4.915621 6.880277 6.616048 6.597014 7.520513 42 H 5.281418 6.500103 2.262422 3.352329 3.520836 43 H 4.705993 6.982963 3.837471 2.603225 2.706320 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193103 6.625937 6.152854 0.000000 10 N 15.693240 14.242256 13.681130 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821931 15.424074 12 C 1.321297 2.200134 1.341604 7.202010 14.610199 13 C 3.610174 2.432207 1.452574 4.906297 12.358933 14 C 4.482946 2.876432 2.439957 3.780530 11.382289 15 C 4.941095 3.756651 3.294873 3.593197 10.951865 16 C 5.568363 4.251308 4.219067 4.002793 11.078250 17 C 6.191393 5.232402 5.174114 4.760141 11.242321 18 C 6.484464 5.913647 5.553501 4.992486 11.045464 19 C 5.723415 5.400831 4.775237 4.964872 11.291849 20 C 4.792401 4.295030 3.551296 4.490834 11.405502 21 C 5.790024 4.342193 3.767400 2.407425 9.951371 22 C 7.091817 5.398529 5.049790 1.301108 8.877114 23 C 9.195609 7.255019 7.183385 2.306094 7.771034 24 C 9.308320 7.569654 7.258449 1.376635 6.866956 25 C 10.636904 8.983219 8.586843 2.458322 5.391330 26 C 11.812974 10.040191 9.744036 3.736337 4.832209 27 C 13.047812 11.342782 10.980691 4.875520 3.509434 28 C 13.225629 11.695233 11.193599 5.074033 2.595330 29 C 12.193924 10.809539 10.208901 4.227093 3.511474 30 C 10.866861 9.436271 8.869489 2.843551 4.834429 31 C 14.585140 13.101859 12.564237 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575391 16.179223 33 H 2.148496 3.228267 2.129973 7.348363 14.530857 34 H 5.852488 4.212307 4.460743 4.126803 11.210394 35 H 7.532169 6.996762 6.633730 5.386095 10.714048 36 H 6.045077 4.890411 4.045902 2.564173 9.715902 37 H 10.054733 8.032463 8.076551 3.348605 7.733898 38 H 11.852891 9.950628 9.785852 4.090257 5.633898 39 H 13.957022 12.179297 11.879610 5.838732 3.489487 40 H 12.512886 11.286693 10.589098 4.860449 3.493012 41 H 10.091030 8.812225 8.149549 2.474326 5.652045 42 H 3.932234 3.306802 2.067198 4.960433 12.152053 43 H 4.154950 2.790068 2.084566 5.113601 12.451394 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538730 0.000000 14 C 4.060817 3.615598 1.517732 0.000000 15 C 4.681857 4.131579 2.686965 1.564595 0.000000 16 C 5.077804 5.052508 3.896768 2.591145 1.482953 17 C 5.836132 5.771487 4.998265 3.828769 2.454961 18 C 6.425284 5.926055 5.313558 4.369466 2.813819 19 C 5.884798 5.003779 4.510202 3.881146 2.424730 20 C 4.918018 3.924886 3.181535 2.682993 1.472790 21 C 5.489369 4.801843 2.599158 1.471908 1.581489 22 C 6.617941 6.182809 3.884371 2.622852 2.681231 23 C 8.507581 8.410318 6.087607 4.796177 4.887158 24 C 8.803450 8.386697 6.042099 4.837583 4.724332 25 C 10.204022 9.658344 7.322128 6.191090 5.954642 26 C 11.289094 10.874195 8.488283 7.335765 7.193658 27 C 12.581454 12.067345 9.695436 8.585973 8.361969 28 C 12.893217 12.179300 9.887163 8.853071 8.485723 29 C 11.962903 11.113517 8.911879 7.937471 7.471526 30 C 10.598376 9.810198 7.585622 6.568567 6.140790 31 C 14.290370 13.516414 11.247596 10.248094 9.841690 32 H 1.080138 3.134247 4.462507 4.878385 5.454763 33 H 3.148375 1.079562 2.878859 4.062264 4.430157 34 H 5.124391 5.452070 4.160404 2.760529 2.221777 35 H 7.493523 6.979364 6.341505 5.358495 3.797323 36 H 5.965622 4.905604 2.759031 2.181997 2.211434 37 H 9.279678 9.333734 7.032240 5.738104 5.863476 38 H 11.218055 10.984451 8.576477 7.390477 7.388057 39 H 13.433163 13.002943 10.602671 9.479148 9.311341 40 H 12.390459 11.395973 9.304439 8.417432 7.853868 41 H 9.922481 9.004653 6.886818 5.943946 5.411298 42 H 4.143976 2.666197 1.086726 2.175073 2.895060 43 H 3.901601 3.177460 1.093324 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640449 3.725284 4.037629 3.619202 2.644904 22 C 3.104464 4.126684 4.620543 4.559295 3.864348 23 C 4.749754 5.577266 6.283839 6.593599 6.128677 24 C 4.828623 5.531306 5.926202 6.116904 5.737513 25 C 6.068916 6.585918 6.784548 7.001883 6.783422 26 C 7.182662 7.699660 8.008503 8.321957 8.109920 27 C 8.373311 8.778768 8.951094 9.268177 9.157099 28 C 8.609068 8.897391 8.840952 9.080522 9.074404 29 C 7.713282 7.962108 7.756839 7.894315 7.917217 30 C 6.403887 6.757193 6.652828 6.765774 6.685295 31 C 9.967030 10.179498 10.037261 10.281489 10.348284 32 H 5.613264 6.302848 7.021092 6.631307 5.766147 33 H 5.521169 6.145566 6.051198 4.955972 3.929530 34 H 1.082010 2.111355 3.399435 3.843460 3.429401 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377470 4.349919 3.676556 2.713125 37 H 5.576313 6.348212 7.142796 7.558695 7.137742 38 H 7.278291 7.885856 8.377511 8.742643 8.450987 39 H 9.257478 9.672610 9.916365 10.283689 10.164985 40 H 8.175810 8.322925 7.931079 7.993956 8.109394 41 H 5.812486 6.128335 5.869797 5.857804 5.795274 42 H 4.299121 5.240869 5.257938 4.248732 2.947536 43 H 4.684614 5.885938 6.293352 5.539525 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092758 4.721746 3.032154 2.508934 1.400089 27 C 7.277182 5.973751 4.413338 3.780067 2.421859 28 C 7.448058 6.309129 5.212713 4.271646 2.796002 29 C 6.485981 5.518661 4.950502 3.764364 2.421356 30 C 5.126644 4.133744 3.767913 2.485200 1.399609 31 C 8.826252 7.727455 6.624512 5.707398 4.231768 32 H 6.316483 7.332821 9.050961 9.468569 10.898730 33 H 5.016046 6.466415 8.799972 8.614026 9.790195 34 H 2.971214 3.096397 4.332393 4.714762 6.047637 35 H 4.850392 5.234660 6.645122 6.196282 6.860753 36 H 1.085227 2.126333 4.476437 3.904942 4.939078 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288680 4.841544 2.741225 2.737983 2.161548 39 H 8.219743 6.866713 5.076362 4.654756 3.404988 40 H 6.946439 6.154465 5.889949 4.632262 3.404487 41 H 4.473649 3.736781 4.030950 2.675085 2.145756 42 H 2.759266 4.155369 6.491052 6.216739 7.364352 43 H 3.070923 4.102889 6.084190 6.130022 7.410159 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925190 13.244530 13.626110 12.746486 11.371698 33 H 11.060848 12.184971 12.180621 11.044743 9.796980 34 H 7.017632 8.281363 8.690384 7.937587 6.609366 35 H 8.038226 8.858720 8.655800 7.581739 6.610520 36 H 6.244449 7.311354 7.309758 6.235523 4.948749 37 H 2.926239 4.256595 5.285913 5.303285 4.303235 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871143 40 H 3.870277 3.405054 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609020 9.726993 9.768399 8.695789 7.430422 43 H 8.481474 9.702583 9.978550 9.090937 7.778181 31 32 33 34 35 31 C 0.000000 32 H 15.036662 0.000000 33 H 13.469522 4.163366 0.000000 34 H 10.079704 5.524257 6.068527 0.000000 35 H 9.762658 8.060138 7.049502 4.189893 0.000000 36 H 8.627185 6.889812 4.887917 3.980462 5.092421 37 H 6.626446 9.743840 9.777978 5.032211 7.444341 38 H 4.584407 11.783613 11.266191 6.953030 8.479452 39 H 2.673774 14.058538 13.157749 9.085263 9.811630 40 H 2.675435 13.216647 11.232014 8.522295 7.679902 41 H 4.599264 10.741112 8.923789 6.170477 5.859695 42 H 11.075174 5.193274 2.573656 4.776635 6.230782 43 H 11.339718 4.807810 3.535403 4.763000 7.301812 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585212 2.284109 0.000000 39 H 8.302913 4.712428 2.456400 0.000000 40 H 6.564844 6.320954 4.954605 4.299223 0.000000 41 H 4.165115 4.771865 4.293353 4.954500 2.479074 42 H 2.498142 7.499390 8.825806 10.684649 8.971258 43 H 3.209682 6.966423 8.491382 10.557103 9.544176 41 42 43 41 H 0.000000 42 H 6.631345 0.000000 43 H 7.174255 1.778603 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): 0.3240871 0.0641934 0.0618321 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 2862.2130148970 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 = 2862.1789226880 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000037 0.000020 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1307. Iteration 1 A*A^-1 deviation from orthogonality is 4.88D-15 for 1800 1307. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1307. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 2495 1722. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001301 -0.000000298 0.000000163 2 9 -0.000000285 -0.000001785 0.000000063 3 9 -0.000001222 0.000000759 -0.000000115 4 8 0.000001013 0.000000407 -0.000000017 5 1 0.000001040 0.000000482 0.000000150 6 7 0.000000011 0.000001449 -0.000000096 7 7 0.000000660 0.000001159 0.000000092 8 7 0.000000216 0.000001300 -0.000000078 9 7 -0.000000088 0.000000080 -0.000000101 10 7 -0.000000923 -0.000000969 -0.000000060 11 6 0.000000476 0.000001031 0.000000028 12 6 -0.000000036 0.000001312 0.000000135 13 6 0.000000280 0.000001356 -0.000000057 14 6 0.000000204 0.000000478 -0.000000062 15 6 -0.000000133 0.000000271 -0.000000096 16 6 -0.000000020 -0.000000673 0.000000033 17 6 -0.000000511 -0.000001226 0.000000020 18 6 -0.000001108 -0.000000991 -0.000000102 19 6 -0.000001235 -0.000000358 -0.000000090 20 6 -0.000001049 0.000000184 -0.000000099 21 6 0.000000015 0.000000475 0.000000021 22 6 0.000000384 0.000000054 0.000000069 23 6 0.000001211 -0.000000505 0.000000072 24 6 0.000000431 -0.000000376 0.000000059 25 6 0.000000240 -0.000000452 0.000000028 26 6 0.000000665 -0.000000721 0.000000086 27 6 0.000000358 -0.000000713 0.000000081 28 6 -0.000000392 -0.000000750 0.000000025 29 6 -0.000000849 -0.000000588 0.000000079 30 6 -0.000000483 -0.000000429 -0.000000033 31 6 -0.000000486 -0.000001057 -0.000000137 32 1 0.000000855 0.000000854 0.000000002 33 1 -0.000000647 0.000001764 -0.000000095 34 1 0.000000512 -0.000000778 0.000000069 35 1 -0.000001558 -0.000001397 -0.000000058 36 1 -0.000000373 0.000000786 -0.000000026 37 1 0.000001514 -0.000000795 0.000000135 38 1 0.000001177 -0.000000818 0.000000095 39 1 0.000000685 -0.000001040 0.000000049 40 1 -0.000001324 -0.000000463 -0.000000104 41 1 -0.000000796 -0.000000201 -0.000000079 42 1 -0.000000335 0.000001519 -0.000000051 43 1 0.000000603 0.000001663 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001785 RMS 0.000000701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000473 RMS 0.000000125 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 22 26 50 DE= 5.05D-11 DEPred=-2.93D-11 R=-1.72D+00 Trust test=-1.72D+00 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00193 0.00237 0.00350 0.00914 0.01158 Eigenvalues --- 0.01332 0.01568 0.01575 0.01650 0.01810 Eigenvalues --- 0.01858 0.01889 0.01953 0.02057 0.02097 Eigenvalues --- 0.02101 0.02152 0.02157 0.02173 0.02199 Eigenvalues --- 0.02212 0.02230 0.02250 0.02288 0.02379 Eigenvalues --- 0.02459 0.02527 0.02539 0.02625 0.02739 Eigenvalues --- 0.03323 0.04185 0.04673 0.05175 0.05486 Eigenvalues --- 0.05646 0.05837 0.06381 0.06862 0.07326 Eigenvalues --- 0.07924 0.08136 0.09215 0.10414 0.12370 Eigenvalues --- 0.12916 0.13857 0.15725 0.15861 0.15884 Eigenvalues --- 0.15993 0.16004 0.16009 0.16029 0.16101 Eigenvalues --- 0.16388 0.17549 0.18473 0.19794 0.20739 Eigenvalues --- 0.21971 0.22550 0.22792 0.22960 0.23794 Eigenvalues --- 0.24136 0.24409 0.24576 0.24908 0.25018 Eigenvalues --- 0.25334 0.25446 0.25919 0.26746 0.27574 Eigenvalues --- 0.29148 0.29967 0.30696 0.31296 0.32353 Eigenvalues --- 0.32989 0.33269 0.34365 0.34694 0.34831 Eigenvalues --- 0.35001 0.35160 0.35263 0.35314 0.35407 Eigenvalues --- 0.35427 0.35507 0.35602 0.35814 0.35965 Eigenvalues --- 0.36039 0.36344 0.36474 0.40159 0.42243 Eigenvalues --- 0.42375 0.42689 0.43620 0.45819 0.46561 Eigenvalues --- 0.46682 0.47634 0.48252 0.48999 0.49825 Eigenvalues --- 0.50711 0.50971 0.51082 0.52776 0.53773 Eigenvalues --- 0.54186 0.56641 0.57331 0.58442 0.60389 Eigenvalues --- 0.64425 0.68792 1.28386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-3.08328598D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38334 0.61666 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 -0.00000 0.00000 0.00000 3.29372 R2 3.24114 -0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 -0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 0.00000 0.00000 2.60220 R7 2.55891 0.00000 -0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 -0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 -0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 0.00000 0.00000 -0.00000 -0.00000 2.95665 R22 2.78150 0.00000 -0.00000 0.00000 0.00000 2.78150 R23 2.80238 0.00000 -0.00000 0.00000 0.00000 2.80238 R24 2.78317 -0.00000 -0.00000 0.00000 0.00000 2.78317 R25 2.98858 -0.00000 -0.00000 0.00000 0.00000 2.98858 R26 2.54340 -0.00000 0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 0.00000 -0.00000 0.00000 0.00000 2.74416 R29 2.54469 0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 -0.00000 -0.00000 -0.00000 -0.00000 0.00191 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 0.000026 0.000004 NO Predicted change in Energy=-3.470129D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675975 5.266853 7.282239 2 9 0 -1.112123 8.030606 3.892261 3 9 0 3.895905 9.709999 3.958734 4 8 0 3.114761 5.646230 4.846703 5 1 0 3.306554 5.419897 3.914985 6 7 0 5.274102 7.430741 0.934985 7 7 0 4.410507 6.014523 2.459424 8 7 0 4.980444 7.078957 3.073780 9 7 0 2.050523 7.512676 8.466839 10 7 0 -0.484176 9.387390 15.401899 11 6 0 4.610246 6.276180 1.179761 12 6 0 5.484041 7.909619 2.148421 13 6 0 4.949458 7.185157 4.522136 14 6 0 3.544685 6.939809 5.041679 15 6 0 2.434314 8.036706 4.932847 16 6 0 1.071788 7.565196 4.585925 17 6 0 0.122038 8.444052 4.215713 18 6 0 0.362433 9.864344 4.399341 19 6 0 1.650017 10.255199 4.347633 20 6 0 2.671520 9.404772 4.441686 21 6 0 3.085505 7.562558 6.293818 22 6 0 2.306319 6.890290 7.353248 23 6 0 1.026411 5.483206 8.854803 24 6 0 1.324887 6.728192 9.334689 25 6 0 0.937755 7.281967 10.646718 26 6 0 0.400366 6.469932 11.652730 27 6 0 0.030935 7.006658 12.875458 28 6 0 0.201111 8.375256 13.112422 29 6 0 0.743945 9.195425 12.117799 30 6 0 1.108035 8.648372 10.897411 31 6 0 -0.177923 8.935559 14.378843 32 1 0 4.264349 5.609167 0.403780 33 1 0 5.980235 8.834827 2.399893 34 1 0 0.846366 6.508835 4.649423 35 1 0 -0.458764 10.489130 4.744785 36 1 0 3.720710 8.340015 6.705877 37 1 0 0.459396 4.694671 9.327257 38 1 0 0.277533 5.404656 11.490578 39 1 0 -0.383098 6.371228 13.650024 40 1 0 0.876433 10.255195 12.304031 41 1 0 1.529351 9.276656 10.121837 42 1 0 5.323217 8.167814 4.797208 43 1 0 5.598911 6.417484 4.951376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186885 0.000000 3 F 5.976229 5.282530 0.000000 4 O 2.854096 4.945984 4.232362 0.000000 5 H 3.744410 5.132351 4.330615 0.977809 0.000000 6 N 7.610293 7.063228 4.029579 4.811317 4.098188 7 N 5.594302 6.051203 4.021106 2.741113 1.921185 8 N 5.649279 6.220524 2.980227 2.945630 2.502401 9 N 2.566571 5.585459 5.343844 4.209704 5.164950 10 N 9.358096 11.606333 12.257047 11.762686 12.730272 11 C 6.846088 6.571239 4.474828 4.009960 3.148696 12 C 6.916767 6.823855 3.006789 4.244661 3.749789 13 C 4.691882 6.152585 2.793246 2.416559 2.486747 14 C 3.363178 4.919031 2.995009 1.377024 1.906902 15 C 3.710365 3.695954 2.425913 2.486926 2.940159 16 C 3.594097 2.338214 3.601275 2.814991 3.169645 17 C 4.681122 1.341161 3.988825 4.145159 4.401942 18 C 5.583316 2.407081 3.564180 5.056473 5.353088 19 C 5.787588 3.575695 2.343608 4.861804 5.129468 20 C 5.116857 4.062777 1.351119 3.806197 4.069387 21 C 2.869497 4.858665 3.274273 2.401522 3.209159 22 C 1.742964 4.996449 4.690444 2.912735 3.870940 23 C 1.715139 5.974061 7.076105 4.522460 5.441035 24 C 2.543880 6.103714 6.663497 4.951394 5.917079 25 C 3.990660 7.098250 7.705524 6.407429 7.375278 26 C 4.709116 8.059045 9.050657 7.373494 8.331938 27 C 6.084175 9.113336 10.087319 8.707563 9.671482 28 C 6.769670 9.319589 9.961076 9.179273 10.147452 29 C 6.299603 8.512419 8.761848 8.431274 9.386572 30 C 4.982639 7.374474 7.552781 7.046337 8.000675 31 C 8.201106 10.566933 11.214923 10.607692 11.575568 32 H 7.357313 6.851228 5.439695 4.589390 3.644415 33 H 7.422559 7.292151 2.745969 4.936088 4.594107 34 H 3.026961 2.593215 4.474839 2.434876 2.788854 35 H 6.186111 2.682912 4.493113 6.019481 6.368933 36 H 3.735969 5.600754 3.074791 3.328690 4.060503 37 H 2.447357 6.567901 8.110742 5.294506 6.158323 38 H 4.436750 8.158504 9.399855 7.228367 8.158726 39 H 6.782928 9.924664 11.107581 9.500478 10.454163 40 H 7.123287 8.925302 8.891480 9.047894 9.983069 41 H 4.915621 6.880236 6.616056 6.597010 7.520508 42 H 5.281413 6.500105 2.262431 3.352329 3.520837 43 H 4.705985 6.982970 3.837476 2.603227 2.706323 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193107 6.625936 6.152856 0.000000 10 N 15.693242 14.242255 13.681135 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821932 15.424072 12 C 1.321297 2.200134 1.341604 7.202015 14.610206 13 C 3.610174 2.432208 1.452574 4.906300 12.358943 14 C 4.482949 2.876429 2.439957 3.780531 11.382291 15 C 4.941102 3.756646 3.294873 3.593189 10.951849 16 C 5.568382 4.251310 4.219075 4.002771 11.078209 17 C 6.191425 5.232412 5.174128 4.760105 11.242249 18 C 6.484495 5.913654 5.553513 4.992447 11.045385 19 C 5.723436 5.400831 4.775244 4.964846 11.291796 20 C 4.792409 4.295023 3.551297 4.490827 11.405481 21 C 5.790028 4.342191 3.767400 2.407426 9.951371 22 C 7.091821 5.398527 5.049790 1.301108 8.877114 23 C 9.195612 7.255017 7.183385 2.306094 7.771036 24 C 9.308324 7.569652 7.258450 1.376635 6.866957 25 C 10.636907 8.983218 8.586846 2.458322 5.391331 26 C 11.812981 10.040194 9.744044 3.736339 4.832209 27 C 13.047818 11.342785 10.980700 4.875522 3.509434 28 C 13.225632 11.695232 11.193603 5.074033 2.595330 29 C 12.193923 10.809534 10.208900 4.227091 3.511473 30 C 10.866861 9.436265 8.869487 2.843548 4.834429 31 C 14.585142 13.101859 12.564242 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575389 16.179217 33 H 2.148496 3.228266 2.129973 7.348371 14.530867 34 H 5.852504 4.212308 4.460749 4.126786 11.210360 35 H 7.532202 6.996770 6.633741 5.386046 10.713943 36 H 6.045080 4.890408 4.045902 2.564177 9.715908 37 H 10.054736 8.032460 8.076550 3.348605 7.733901 38 H 11.852902 9.950636 9.785865 4.090262 5.633898 39 H 13.957030 12.179303 11.879621 5.838734 3.489487 40 H 12.512882 11.286685 10.589094 4.860446 3.493012 41 H 10.091026 8.812216 8.149541 2.474321 5.652045 42 H 3.932233 3.306802 2.067198 4.960436 12.152064 43 H 4.154948 2.790073 2.084566 5.113607 12.451414 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060817 3.615602 1.517732 0.000000 15 C 4.681857 4.131587 2.686963 1.564593 0.000000 16 C 5.077814 5.052527 3.896771 2.591146 1.482954 17 C 5.836153 5.771516 4.998270 3.828770 2.454961 18 C 6.425304 5.926083 5.313560 4.369465 2.813819 19 C 5.884808 5.003801 4.510202 3.881144 2.424729 20 C 4.918018 3.924897 3.181534 2.682993 1.472790 21 C 5.489370 4.801848 2.599156 1.471908 1.581489 22 C 6.617942 6.182813 3.884370 2.622852 2.681230 23 C 8.507582 8.410321 6.087606 4.796176 4.887155 24 C 8.803451 8.386702 6.042102 4.837583 4.724325 25 C 10.204022 9.658349 7.322134 6.191091 5.954631 26 C 11.289097 10.874205 8.488296 7.335770 7.193646 27 C 12.581456 12.067354 9.695449 8.585977 8.361956 28 C 12.893215 12.179306 9.887172 8.853073 8.485709 29 C 11.962899 11.113519 8.911881 7.937469 7.471513 30 C 10.598372 9.810199 7.585622 6.568565 6.140779 31 C 14.290368 13.516420 11.247606 10.248095 9.841675 32 H 1.080138 3.134247 4.462508 4.878384 5.454761 33 H 3.148375 1.079563 2.878858 4.062269 4.430170 34 H 5.124400 5.452085 4.160406 2.760530 2.221778 35 H 7.493544 6.979392 6.341505 5.358492 3.797322 36 H 5.965622 4.905607 2.759029 2.181998 2.211435 37 H 9.279678 9.333737 7.032238 5.738103 5.863475 38 H 11.218062 10.984465 8.576495 7.390486 7.388047 39 H 13.433167 13.002955 10.602688 9.479154 9.311326 40 H 12.390452 11.395972 9.304437 8.417428 7.853855 41 H 9.922474 9.004650 6.886810 5.943941 5.411289 42 H 4.143975 2.666197 1.086727 2.175073 2.895056 43 H 3.901603 3.177455 1.093325 2.121514 3.554841 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452149 0.000000 19 C 2.761747 2.373263 1.346593 0.000000 20 C 2.442127 2.733845 2.354758 1.332494 0.000000 21 C 2.640447 3.725277 4.037620 3.619195 2.644906 22 C 3.104455 4.126668 4.620525 4.559283 3.864348 23 C 4.749743 5.577245 6.283818 6.593586 6.128675 24 C 4.828602 5.531269 5.926164 6.116879 5.737506 25 C 6.068887 6.585868 6.784495 7.001849 6.783410 26 C 7.182628 7.699600 8.008440 8.321917 8.109906 27 C 8.373273 8.778702 8.951023 9.268131 9.157082 28 C 8.609032 8.897327 8.840882 9.080476 9.074387 29 C 7.713252 7.962054 7.756778 7.894274 7.917202 30 C 6.403861 6.757147 6.652775 6.765739 6.685283 31 C 9.966992 10.179429 10.037185 10.281439 10.348265 32 H 5.613273 6.302868 7.021110 6.631314 5.766143 33 H 5.521190 6.145598 6.051231 4.956000 3.929548 34 H 1.082010 2.111355 3.399437 3.843459 3.429401 35 H 3.304121 2.190797 1.088143 2.158567 3.326617 36 H 3.480133 4.377463 4.349909 3.676549 2.713128 37 H 5.576305 6.348194 7.142778 7.558684 7.137741 38 H 7.278256 7.885796 8.377450 8.742605 8.450975 39 H 9.257437 9.672538 9.916290 10.283640 10.164968 40 H 8.175782 8.322874 7.931020 7.993916 8.109378 41 H 5.812468 6.128300 5.869756 5.857776 5.795264 42 H 4.299120 5.240869 5.257936 4.248728 2.947534 43 H 4.684617 5.885942 6.293352 5.539524 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540543 1.475791 0.000000 26 C 6.092762 4.721748 3.032153 2.508935 1.400089 27 C 7.277185 5.973753 4.413337 3.780067 2.421860 28 C 7.448059 6.309130 5.212715 4.271647 2.796002 29 C 6.485978 5.518660 4.950505 3.764364 2.421356 30 C 5.126641 4.133742 3.767915 2.485200 1.399609 31 C 8.826252 7.727456 6.624513 5.707399 4.231769 32 H 6.316483 7.332821 9.050961 9.468568 10.898727 33 H 5.016052 6.466421 8.799977 8.614033 9.790204 34 H 2.971214 3.096392 4.332384 4.714745 6.047614 35 H 4.850379 5.234636 6.645094 6.196232 6.860683 36 H 1.085227 2.126334 4.476437 3.904945 4.939082 37 H 4.931833 3.482611 1.080050 2.210054 2.943451 38 H 6.288686 4.841548 2.741222 2.737985 2.161548 39 H 8.219747 6.866715 5.076361 4.654756 3.404989 40 H 6.946434 6.154462 5.889952 4.632262 3.404487 41 H 4.473643 3.736777 4.030953 2.675084 2.145756 42 H 2.759263 4.155368 6.491050 6.216742 7.364357 43 H 3.070920 4.102888 6.084190 6.130028 7.410170 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925190 13.244529 13.626106 12.746479 11.371692 33 H 11.060861 12.184984 12.180631 11.044748 9.796984 34 H 7.017602 8.281330 8.690354 7.937563 6.609345 35 H 8.038144 8.858627 8.655707 7.581657 6.610451 36 H 6.244458 7.311363 7.309764 6.235524 4.948749 37 H 2.926236 4.256594 5.285915 5.303289 4.303239 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609033 9.727007 9.768408 8.695790 7.430422 43 H 8.481495 9.702606 9.978567 9.090944 7.778184 31 32 33 34 35 31 C 0.000000 32 H 15.036657 0.000000 33 H 13.469532 4.163366 0.000000 34 H 10.079672 5.524264 6.068544 0.000000 35 H 9.762558 8.060159 7.049535 4.189894 0.000000 36 H 8.627192 6.889811 4.887922 3.980462 5.092405 37 H 6.626449 9.743840 9.777982 5.032204 7.444316 38 H 4.584407 11.783617 11.266208 6.952999 8.479372 39 H 2.673774 14.058538 13.157765 9.085226 9.811531 40 H 2.675435 13.216638 11.232016 8.522273 7.679823 41 H 4.599264 10.741104 8.923788 6.170463 5.859641 42 H 11.075184 5.193274 2.573655 4.776635 6.230776 43 H 11.339737 4.807813 3.535396 4.763003 7.301809 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585224 2.284100 0.000000 39 H 8.302924 4.712425 2.456400 0.000000 40 H 6.564842 6.320959 4.954605 4.299223 0.000000 41 H 4.165110 4.771870 4.293353 4.954500 2.479074 42 H 2.498138 7.499388 8.825824 10.684666 8.971256 43 H 3.209678 6.966421 8.491410 10.557132 9.544179 41 42 43 41 H 0.000000 42 H 6.631336 0.000000 43 H 7.174249 1.778603 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): 0.3240881 0.0641935 0.0618321 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 2862.2138440465 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 = 2862.1797518199 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000039 -0.000027 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3453 2676. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1947 1826. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001194 -0.000000177 0.000000048 2 9 -0.000000275 -0.000001806 0.000000008 3 9 -0.000001106 0.000000750 -0.000000036 4 8 0.000000980 0.000000343 0.000000109 5 1 0.000001049 0.000000536 0.000000045 6 7 0.000000053 0.000001332 0.000000010 7 7 0.000000730 0.000000944 0.000000092 8 7 0.000000233 0.000001226 -0.000000132 9 7 0.000000073 0.000000020 0.000000035 10 7 -0.000000818 -0.000001044 0.000000025 11 6 0.000000640 0.000001156 0.000000013 12 6 -0.000000291 0.000001588 -0.000000126 13 6 0.000000238 0.000001329 -0.000000046 14 6 0.000000465 0.000000548 0.000000104 15 6 -0.000000564 0.000000215 0.000000003 16 6 0.000000148 -0.000000697 0.000000049 17 6 -0.000000467 -0.000001013 -0.000000033 18 6 -0.000001406 -0.000001296 -0.000000058 19 6 -0.000001193 -0.000000118 -0.000000179 20 6 -0.000000906 0.000000020 -0.000000022 21 6 -0.000000004 0.000000411 -0.000000055 22 6 0.000000316 0.000000032 -0.000000007 23 6 0.000001047 -0.000000520 0.000000151 24 6 0.000000488 -0.000000352 0.000000023 25 6 0.000000178 -0.000000512 0.000000019 26 6 0.000000601 -0.000000744 0.000000105 27 6 0.000000387 -0.000000891 0.000000052 28 6 -0.000000338 -0.000000772 0.000000045 29 6 -0.000000781 -0.000000526 -0.000000064 30 6 -0.000000499 -0.000000316 0.000000007 31 6 -0.000000571 -0.000000932 -0.000000201 32 1 0.000000949 0.000000840 0.000000088 33 1 -0.000000702 0.000001741 -0.000000106 34 1 0.000000518 -0.000000690 0.000000073 35 1 -0.000001518 -0.000001397 -0.000000093 36 1 -0.000000367 0.000000783 -0.000000067 37 1 0.000001532 -0.000000765 0.000000114 38 1 0.000001201 -0.000000777 0.000000121 39 1 0.000000744 -0.000001053 0.000000066 40 1 -0.000001317 -0.000000469 -0.000000104 41 1 -0.000000865 -0.000000204 -0.000000037 42 1 -0.000000317 0.000001540 -0.000000068 43 1 0.000000540 0.000001714 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001806 RMS 0.000000704 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 0.000000048 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 26 51 DE= -8.64D-12 DEPred=-3.47D-11 R= 2.49D-01 Trust test= 2.49D-01 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00185 0.00244 0.00338 0.00863 0.01122 Eigenvalues --- 0.01263 0.01554 0.01595 0.01614 0.01812 Eigenvalues --- 0.01859 0.01905 0.01966 0.02045 0.02097 Eigenvalues --- 0.02122 0.02153 0.02154 0.02172 0.02198 Eigenvalues --- 0.02212 0.02232 0.02243 0.02254 0.02388 Eigenvalues --- 0.02464 0.02525 0.02540 0.02615 0.02768 Eigenvalues --- 0.03189 0.03645 0.04419 0.05178 0.05482 Eigenvalues --- 0.05659 0.05811 0.06416 0.06851 0.07148 Eigenvalues --- 0.07557 0.08093 0.09233 0.10444 0.12420 Eigenvalues --- 0.12822 0.14048 0.15714 0.15854 0.15902 Eigenvalues --- 0.15993 0.16003 0.16009 0.16027 0.16090 Eigenvalues --- 0.16342 0.17456 0.18581 0.19500 0.20974 Eigenvalues --- 0.21994 0.22438 0.22857 0.22909 0.23837 Eigenvalues --- 0.24122 0.24381 0.24517 0.24897 0.25004 Eigenvalues --- 0.25330 0.25370 0.25925 0.26635 0.27616 Eigenvalues --- 0.29483 0.30009 0.30910 0.31404 0.32618 Eigenvalues --- 0.33153 0.33562 0.34342 0.34690 0.34908 Eigenvalues --- 0.34992 0.35163 0.35275 0.35313 0.35404 Eigenvalues --- 0.35427 0.35498 0.35594 0.35795 0.36034 Eigenvalues --- 0.36105 0.36269 0.36517 0.40411 0.42308 Eigenvalues --- 0.42484 0.42890 0.44326 0.45827 0.46492 Eigenvalues --- 0.46689 0.47650 0.48102 0.48866 0.49904 Eigenvalues --- 0.50628 0.51022 0.51206 0.52777 0.53557 Eigenvalues --- 0.54009 0.56720 0.57259 0.58266 0.60490 Eigenvalues --- 0.64392 0.68333 1.28402 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-4.98749828D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84739 0.15261 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 -0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 0.00000 -0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 -0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 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-0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 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=-1.746275D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675975 5.266850 7.282245 2 9 0 -1.112104 8.030613 3.892220 3 9 0 3.895934 9.709997 3.958776 4 8 0 3.114753 5.646229 4.846708 5 1 0 3.306537 5.419900 3.914987 6 7 0 5.274084 7.430753 0.934988 7 7 0 4.410484 6.014531 2.459420 8 7 0 4.980436 7.078953 3.073782 9 7 0 2.050523 7.512675 8.466844 10 7 0 -0.484182 9.387387 15.401903 11 6 0 4.610217 6.276197 1.179758 12 6 0 5.484036 7.909618 2.148426 13 6 0 4.949459 7.185143 4.522138 14 6 0 3.544685 6.939803 5.041686 15 6 0 2.434318 8.036709 4.932855 16 6 0 1.071795 7.565203 4.585922 17 6 0 0.122054 8.444059 4.215685 18 6 0 0.362452 9.864350 4.399301 19 6 0 1.650038 10.255204 4.347613 20 6 0 2.671535 9.404772 4.441694 21 6 0 3.085507 7.562554 6.293823 22 6 0 2.306318 6.890288 7.353253 23 6 0 1.026412 5.483204 8.854810 24 6 0 1.324888 6.728190 9.334694 25 6 0 0.937755 7.281966 10.646723 26 6 0 0.400397 6.469925 11.652746 27 6 0 0.030964 7.006650 12.875475 28 6 0 0.201107 8.375255 13.112426 29 6 0 0.743911 9.195429 12.117792 30 6 0 1.108004 8.648377 10.897405 31 6 0 -0.177928 8.935557 14.378847 32 1 0 4.264308 5.609194 0.403774 33 1 0 5.980241 8.834818 2.399903 34 1 0 0.846366 6.508844 4.649431 35 1 0 -0.458751 10.489143 4.744722 36 1 0 3.720716 8.340008 6.705883 37 1 0 0.459397 4.694670 9.327265 38 1 0 0.277592 5.404644 11.490604 39 1 0 -0.383043 6.371215 13.650049 40 1 0 0.876374 10.255204 12.304014 41 1 0 1.529297 9.276665 10.121822 42 1 0 5.323230 8.167793 4.797217 43 1 0 5.598905 6.417459 4.951370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186910 0.000000 3 F 5.976221 5.282537 0.000000 4 O 2.854094 4.945973 4.232361 0.000000 5 H 3.744407 5.132322 4.330617 0.977809 0.000000 6 N 7.610292 7.063176 4.029584 4.811319 4.098191 7 N 5.594301 6.051155 4.021107 2.741114 1.921187 8 N 5.649278 6.220493 2.980226 2.945630 2.502403 9 N 2.566571 5.585486 5.343823 4.209703 5.164948 10 N 9.358095 11.606374 12.257025 11.762684 12.730269 11 C 6.846087 6.571178 4.474832 4.009962 3.148698 12 C 6.916766 6.823820 3.006792 4.244662 3.749792 13 C 4.691880 6.152574 2.793238 2.416557 2.486747 14 C 3.363176 4.919026 2.995003 1.377024 1.906902 15 C 3.710369 3.695952 2.425911 2.486928 2.940155 16 C 3.594108 2.338214 3.601279 2.814986 3.169629 17 C 4.681145 1.341161 3.988830 4.145153 4.401919 18 C 5.583342 2.407080 3.564181 5.056469 5.353068 19 C 5.787609 3.575698 2.343607 4.861805 5.129457 20 C 5.116861 4.062777 1.351120 3.806196 4.069381 21 C 2.869497 4.858674 3.274256 2.401521 3.209156 22 C 1.742964 4.996469 4.690428 2.912734 3.870937 23 C 1.715139 5.974097 7.076092 4.522458 5.441032 24 C 2.543880 6.103750 6.663479 4.951392 5.917076 25 C 3.990660 7.098289 7.705504 6.407428 7.375276 26 C 4.709115 8.059105 9.050637 7.373491 8.331934 27 C 6.084174 9.113395 10.087299 8.707560 9.671479 28 C 6.769669 9.319630 9.961054 9.179271 10.147449 29 C 6.299602 8.512439 8.761825 8.431274 9.386570 30 C 4.982639 7.374491 7.552758 7.046337 8.000673 31 C 8.201104 10.566974 11.214900 10.607691 11.575565 32 H 7.357312 6.851155 5.439699 4.589391 3.644417 33 H 7.422558 7.292127 2.745972 4.936090 4.594110 34 H 3.026964 2.593213 4.474846 2.434872 2.788844 35 H 6.186147 2.682908 4.493112 6.019481 6.368915 36 H 3.735968 5.600765 3.074763 3.328689 4.060502 37 H 2.447358 6.567941 8.110732 5.294504 6.158321 38 H 4.436750 8.158579 9.399836 7.228362 8.158721 39 H 6.782928 9.924735 11.107560 9.500474 10.454159 40 H 7.123286 8.925309 8.891456 9.047896 9.983068 41 H 4.915621 6.880232 6.616033 6.597013 7.520508 42 H 5.281411 6.500104 2.262421 3.352328 3.520838 43 H 4.705981 6.982958 3.837468 2.603222 2.706320 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354725 0.000000 9 N 8.193102 6.625933 6.152855 0.000000 10 N 15.693237 14.242253 13.681136 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821927 15.424066 12 C 1.321297 2.200134 1.341604 7.202013 14.610205 13 C 3.610174 2.432208 1.452575 4.906304 12.358949 14 C 4.482948 2.876427 2.439957 3.780531 11.382290 15 C 4.941093 3.756636 3.294870 3.593187 10.951846 16 C 5.568360 4.251286 4.219061 4.002776 11.078215 17 C 6.191379 5.232370 5.174102 4.760129 11.242281 18 C 6.484443 5.913612 5.553487 4.992481 11.045430 19 C 5.723395 5.400801 4.775224 4.964869 11.291826 20 C 4.792391 4.295008 3.551287 4.490826 11.405482 21 C 5.790023 4.342187 3.767399 2.407426 9.951372 22 C 7.091817 5.398524 5.049790 1.301108 8.877114 23 C 9.195610 7.255016 7.183384 2.306094 7.771033 24 C 9.308320 7.569650 7.258450 1.376635 6.866956 25 C 10.636902 8.983215 8.586846 2.458322 5.391330 26 C 11.812975 10.040191 9.744040 3.736337 4.832209 27 C 13.047812 11.342781 10.980696 4.875521 3.509434 28 C 13.225626 11.695230 11.193604 5.074033 2.595330 29 C 12.193919 10.809533 10.208905 4.227093 3.511473 30 C 10.866857 9.436265 8.869492 2.843551 4.834428 31 C 14.585137 13.101856 12.564242 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575383 16.179208 33 H 2.148496 3.228266 2.129973 7.348369 14.530868 34 H 5.852495 4.212295 4.460743 4.126780 11.210354 35 H 7.532146 6.996728 6.633716 5.386094 10.714011 36 H 6.045075 4.890405 4.045900 2.564178 9.715912 37 H 10.054734 8.032460 8.076550 3.348605 7.733897 38 H 11.852894 9.950630 9.785855 4.090257 5.633897 39 H 13.957024 12.179298 11.879614 5.838732 3.489486 40 H 12.512879 11.286686 10.589102 4.860449 3.493012 41 H 10.091024 8.812217 8.149551 2.474327 5.652045 42 H 3.932234 3.306802 2.067198 4.960439 12.152070 43 H 4.154949 2.790074 2.084567 5.113616 12.451428 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060815 3.615602 1.517732 0.000000 15 C 4.681845 4.131583 2.686966 1.564596 0.000000 16 C 5.077787 5.052512 3.896767 2.591145 1.482952 17 C 5.836102 5.771485 4.998262 3.828768 2.454960 18 C 6.425248 5.926048 5.313556 4.369467 2.813819 19 C 5.884766 5.003773 4.510202 3.881148 2.424732 20 C 4.917998 3.924885 3.181535 2.682993 1.472789 21 C 5.489364 4.801845 2.599159 1.471907 1.581488 22 C 6.617938 6.182811 3.884372 2.622851 2.681230 23 C 8.507580 8.410320 6.087605 4.796175 4.887158 24 C 8.803446 8.386700 6.042104 4.837582 4.724325 25 C 10.204017 9.658347 7.322136 6.191090 5.954630 26 C 11.289092 10.874199 8.488291 7.335766 7.193649 27 C 12.581451 12.067349 9.695446 8.585974 8.361958 28 C 12.893210 12.179304 9.887176 8.853072 8.485707 29 C 11.962894 11.113521 8.911893 7.937472 7.471508 30 C 10.598367 9.810201 7.585634 6.568567 6.140773 31 C 14.290363 13.516419 11.247611 10.248095 9.841672 32 H 1.080138 3.134247 4.462508 4.878382 5.454747 33 H 3.148374 1.079562 2.878858 4.062269 4.430169 34 H 5.124386 5.452080 4.160404 2.760528 2.221777 35 H 7.493485 6.979356 6.341506 5.358498 3.797324 36 H 5.965616 4.905603 2.759033 2.181997 2.211433 37 H 9.279677 9.333736 7.032237 5.738102 5.863478 38 H 11.218057 10.984455 8.576482 7.390478 7.388052 39 H 13.433162 13.002948 10.602680 9.479149 9.311330 40 H 12.390446 11.395977 9.304455 8.417433 7.853846 41 H 9.922469 9.004656 6.886831 5.943947 5.411279 42 H 4.143975 2.666197 1.086726 2.175073 2.895063 43 H 3.901605 3.177457 1.093324 2.121513 3.554845 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413311 1.452147 0.000000 19 C 2.761750 2.373265 1.346595 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640448 3.725287 4.037636 3.619209 2.644905 22 C 3.104461 4.126688 4.620551 4.559303 3.864349 23 C 4.749756 5.577276 6.283855 6.593612 6.128680 24 C 4.828611 5.531300 5.926203 6.116905 5.737508 25 C 6.068895 6.585900 6.784538 7.001877 6.783412 26 C 7.182646 7.699647 8.008497 8.321954 8.109912 27 C 8.373290 8.778747 8.951081 9.268168 9.157088 28 C 8.609039 8.897359 8.840927 9.080505 9.074388 29 C 7.713249 7.962070 7.756808 7.894294 7.917199 30 C 6.403857 6.757161 6.652803 6.765757 6.685279 31 C 9.966998 10.179461 10.037230 10.281468 10.348266 32 H 5.613241 6.302808 7.021045 6.631266 5.766120 33 H 5.521182 6.145577 6.051206 4.955980 3.929542 34 H 1.082010 2.111355 3.399435 3.843462 3.429402 35 H 3.304121 2.190795 1.088143 2.158567 3.326616 36 H 3.480134 4.377474 4.349928 3.676564 2.713126 37 H 5.576318 6.348226 7.142816 7.558711 7.137747 38 H 7.278283 7.885854 8.377515 8.742647 8.450984 39 H 9.257460 9.672592 9.916355 10.283682 10.164975 40 H 8.175771 8.322880 7.931038 7.993928 8.109372 41 H 5.812452 6.128297 5.869766 5.857782 5.795254 42 H 4.299122 5.240871 5.257942 4.248737 2.947541 43 H 4.684612 5.885935 6.293352 5.539528 4.213467 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032154 2.508934 1.400089 27 C 7.277183 5.973751 4.413337 3.780067 2.421859 28 C 7.448059 6.309129 5.212713 4.271646 2.796001 29 C 6.485982 5.518661 4.950502 3.764364 2.421356 30 C 5.126645 4.133744 3.767913 2.485200 1.399609 31 C 8.826253 7.727455 6.624511 5.707398 4.231768 32 H 6.316476 7.332816 9.050959 9.468563 10.898721 33 H 5.016050 6.466420 8.799975 8.614031 9.790202 34 H 2.971209 3.096388 4.332386 4.714742 6.047610 35 H 4.850402 5.234673 6.645145 6.196288 6.860746 36 H 1.085227 2.126334 4.476437 3.904945 4.939083 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288680 4.841544 2.741225 2.737984 2.161548 39 H 8.219744 6.866713 5.076362 4.654756 3.404988 40 H 6.946440 6.154465 5.889949 4.632262 3.404487 41 H 4.473650 3.736781 4.030950 2.675085 2.145756 42 H 2.759266 4.155369 6.491049 6.216743 7.364360 43 H 3.070927 4.102894 6.084190 6.130033 7.410177 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722436 32 H 11.925186 13.244524 13.626098 12.746470 11.371683 33 H 11.060855 12.184979 12.180630 11.044753 9.796989 34 H 7.017609 8.281334 8.690348 7.937547 6.609329 35 H 8.038225 8.858709 8.655774 7.581705 6.610495 36 H 6.244453 7.311359 7.309767 6.235533 4.948758 37 H 2.926239 4.256595 5.285912 5.303285 4.303235 38 H 1.084525 2.131928 3.385363 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609026 9.727002 9.768412 8.695804 7.430435 43 H 8.481491 9.702605 9.978578 9.090967 7.778207 31 32 33 34 35 31 C 0.000000 32 H 15.036649 0.000000 33 H 13.469532 4.163365 0.000000 34 H 10.079665 5.524246 6.068543 0.000000 35 H 9.762625 8.060087 7.049510 4.189891 0.000000 36 H 8.627194 6.889805 4.887919 3.980458 5.092433 37 H 6.626446 9.743839 9.777980 5.032207 7.444368 38 H 4.584407 11.783614 11.266196 6.953015 8.479461 39 H 2.673774 14.058534 13.157756 9.085237 9.811622 40 H 2.675435 13.216627 11.232025 8.522251 7.679856 41 H 4.599264 10.741094 8.923798 6.170438 5.859663 42 H 11.075189 5.193274 2.573656 4.776637 6.230788 43 H 11.339750 4.807814 3.535396 4.762998 7.301815 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585213 2.284109 0.000000 39 H 8.302917 4.712428 2.456400 0.000000 40 H 6.564856 6.320953 4.954605 4.299223 0.000000 41 H 4.165128 4.771865 4.293353 4.954500 2.479074 42 H 2.498142 7.499386 8.825808 10.684656 8.971277 43 H 3.209689 6.966419 8.491393 10.557124 9.544211 41 42 43 41 H 0.000000 42 H 6.631361 0.000000 43 H 7.174283 1.778603 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): 0.3240883 0.0641935 0.0618321 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 2862.2138423576 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 = 2862.1797501250 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000011 0.000016 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 565. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2479 2430. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 565. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1194 250. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001121 -0.000000314 0.000000140 2 9 -0.000000179 -0.000001765 0.000000044 3 9 -0.000001089 0.000000734 -0.000000154 4 8 0.000000938 0.000000471 -0.000000007 5 1 0.000001097 0.000000430 0.000000076 6 7 0.000000125 0.000001380 -0.000000081 7 7 0.000000826 0.000001008 0.000000048 8 7 0.000000190 0.000001319 -0.000000040 9 7 0.000000067 -0.000000057 0.000000041 10 7 -0.000000776 -0.000001066 -0.000000163 11 6 0.000000499 0.000000872 0.000000092 12 6 -0.000000298 0.000001585 0.000000153 13 6 0.000000057 0.000001316 -0.000000025 14 6 0.000000244 0.000000852 -0.000000133 15 6 0.000000227 -0.000000190 0.000000003 16 6 -0.000000251 -0.000000612 -0.000000103 17 6 -0.000000615 -0.000001187 -0.000000010 18 6 -0.000000858 -0.000000646 -0.000000009 19 6 -0.000001627 -0.000000850 0.000000071 20 6 -0.000001090 0.000000544 -0.000000256 21 6 0.000000072 0.000000476 0.000000041 22 6 0.000000392 0.000000187 0.000000088 23 6 0.000001118 -0.000000494 0.000000048 24 6 0.000000444 -0.000000308 0.000000028 25 6 0.000000214 -0.000000477 0.000000030 26 6 0.000000657 -0.000000706 -0.000000034 27 6 0.000000298 -0.000001021 -0.000000005 28 6 -0.000000278 -0.000000819 -0.000000142 29 6 -0.000000632 -0.000000450 -0.000000129 30 6 -0.000000489 -0.000000507 -0.000000127 31 6 -0.000000761 -0.000000754 0.000000479 32 1 0.000000951 0.000000799 0.000000001 33 1 -0.000000694 0.000001856 -0.000000085 34 1 0.000000534 -0.000000935 0.000000053 35 1 -0.000001492 -0.000001463 -0.000000060 36 1 -0.000000392 0.000000781 -0.000000034 37 1 0.000001483 -0.000000779 0.000000129 38 1 0.000001107 -0.000000790 0.000000080 39 1 0.000000620 -0.000001042 0.000000103 40 1 -0.000001257 -0.000000413 -0.000000029 41 1 -0.000000771 -0.000000214 -0.000000047 42 1 -0.000000330 0.000001567 -0.000000051 43 1 0.000000597 0.000001683 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001856 RMS 0.000000707 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 0.000000104 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 26 52 DE= -1.73D-11 DEPred=-1.75D-11 R= 9.90D-01 Trust test= 9.90D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00172 0.00210 0.00352 0.00879 0.01196 Eigenvalues --- 0.01265 0.01533 0.01584 0.01715 0.01811 Eigenvalues --- 0.01860 0.01896 0.01958 0.02045 0.02099 Eigenvalues --- 0.02114 0.02152 0.02159 0.02173 0.02199 Eigenvalues --- 0.02212 0.02230 0.02256 0.02267 0.02382 Eigenvalues --- 0.02476 0.02533 0.02551 0.02609 0.02834 Eigenvalues --- 0.03267 0.03677 0.04673 0.05131 0.05511 Eigenvalues --- 0.05801 0.05864 0.06413 0.06881 0.07186 Eigenvalues --- 0.07618 0.08115 0.09253 0.10569 0.12494 Eigenvalues --- 0.12747 0.14393 0.15689 0.15855 0.15917 Eigenvalues --- 0.15994 0.16004 0.16010 0.16026 0.16097 Eigenvalues --- 0.16398 0.17478 0.18518 0.19914 0.20930 Eigenvalues --- 0.21987 0.22418 0.22861 0.22912 0.23819 Eigenvalues --- 0.24156 0.24389 0.24492 0.24889 0.25005 Eigenvalues --- 0.25311 0.25602 0.25925 0.26935 0.27644 Eigenvalues --- 0.29394 0.29978 0.30853 0.31487 0.32522 Eigenvalues --- 0.33194 0.33593 0.34331 0.34670 0.34897 Eigenvalues --- 0.34993 0.35162 0.35284 0.35310 0.35404 Eigenvalues --- 0.35428 0.35502 0.35579 0.35836 0.36034 Eigenvalues --- 0.36069 0.36312 0.36773 0.40341 0.42275 Eigenvalues --- 0.42504 0.43126 0.43904 0.45823 0.46296 Eigenvalues --- 0.46653 0.47651 0.48096 0.48817 0.50251 Eigenvalues --- 0.50618 0.50952 0.51145 0.52778 0.53640 Eigenvalues --- 0.54127 0.56730 0.57421 0.58336 0.60484 Eigenvalues --- 0.64423 0.68399 1.28495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.94843453D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36593 0.63407 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29372 R2 3.24114 0.00000 -0.00000 0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 -0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 -0.00000 0.00000 -0.00000 2.55325 R5 1.84779 0.00000 -0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 -0.00000 0.00000 0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 -0.00000 0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 -0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86810 -0.00000 -0.00000 0.00000 -0.00000 2.86810 R19 2.05362 0.00000 0.00000 -0.00000 0.00000 2.05362 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 -0.00000 -0.00000 -0.00000 -0.00001 2.95665 R22 2.78150 -0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80237 0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 0.00000 -0.00000 0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 -0.00000 0.00000 2.04470 R28 2.74416 0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54470 -0.00000 -0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 -0.00000 -0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 -0.00000 -0.00000 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-0.00000 0.00000 -0.00186 D109 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 0.00000 -0.00000 0.00000 -0.00000 -3.14138 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 -0.00000 0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.916803D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675951 5.266863 7.282232 2 9 0 -1.112117 8.030605 3.892222 3 9 0 3.895911 9.710001 3.958747 4 8 0 3.114757 5.646233 4.846707 5 1 0 3.306553 5.419898 3.914990 6 7 0 5.274106 7.430738 0.934993 7 7 0 4.410515 6.014518 2.459432 8 7 0 4.980446 7.078955 3.073788 9 7 0 2.050517 7.512679 8.466841 10 7 0 -0.484149 9.387377 15.401917 11 6 0 4.610255 6.276175 1.179769 12 6 0 5.484041 7.909619 2.148428 13 6 0 4.949456 7.185158 4.522143 14 6 0 3.544681 6.939811 5.041682 15 6 0 2.434310 8.036708 4.932843 16 6 0 1.071788 7.565198 4.585910 17 6 0 0.122041 8.444052 4.215685 18 6 0 0.362434 9.864344 4.399311 19 6 0 1.650018 10.255201 4.347615 20 6 0 2.671520 9.404774 4.441683 21 6 0 3.085494 7.562562 6.293817 22 6 0 2.306306 6.890296 7.353246 23 6 0 1.026391 5.483215 8.854799 24 6 0 1.324878 6.728196 9.334689 25 6 0 0.937753 7.281968 10.646721 26 6 0 0.400378 6.469929 11.652737 27 6 0 0.030954 7.006651 12.875470 28 6 0 0.201123 8.375250 13.112433 29 6 0 0.743943 9.195423 12.117806 30 6 0 1.108027 8.648374 10.897414 31 6 0 -0.177903 8.935549 14.378858 32 1 0 4.264362 5.609159 0.403788 33 1 0 5.980231 8.834828 2.399900 34 1 0 0.846365 6.508837 4.649409 35 1 0 -0.458768 10.489131 4.744743 36 1 0 3.720698 8.340020 6.705878 37 1 0 0.459372 4.694682 9.327251 38 1 0 0.277552 5.404651 11.490586 39 1 0 -0.383067 6.371217 13.650038 40 1 0 0.876426 10.255194 12.304037 41 1 0 1.529332 9.276661 10.121837 42 1 0 5.323215 8.167814 4.797216 43 1 0 5.598906 6.417484 4.951387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186883 0.000000 3 F 5.976224 5.282532 0.000000 4 O 2.854096 4.945981 4.232362 0.000000 5 H 3.744410 5.132344 4.330617 0.977809 0.000000 6 N 7.610291 7.063207 4.029585 4.811316 4.098186 7 N 5.594303 6.051194 4.021114 2.741114 1.921186 8 N 5.649281 6.220513 2.980230 2.945630 2.502401 9 N 2.566571 5.585484 5.343839 4.209702 5.164949 10 N 9.358096 11.606389 12.257045 11.762684 12.730271 11 C 6.846087 6.571222 4.474837 4.009960 3.148695 12 C 6.916766 6.823837 3.006790 4.244659 3.749787 13 C 4.691885 6.152581 2.793243 2.416559 2.486747 14 C 3.363179 4.919030 2.995007 1.377024 1.906902 15 C 3.710361 3.695953 2.425912 2.486926 2.940158 16 C 3.594094 2.338214 3.601276 2.814989 3.169641 17 C 4.681120 1.341161 3.988827 4.145158 4.401937 18 C 5.583314 2.407081 3.564180 5.056472 5.353084 19 C 5.787587 3.575696 2.343608 4.861804 5.129467 20 C 5.116853 4.062777 1.351119 3.806197 4.069386 21 C 2.869497 4.858669 3.274267 2.401521 3.209158 22 C 1.742964 4.996459 4.690438 2.912735 3.870939 23 C 1.715139 5.974076 7.076100 4.522460 5.441034 24 C 2.543880 6.103741 6.663492 4.951393 5.917078 25 C 3.990660 7.098287 7.705520 6.407428 7.375277 26 C 4.709115 8.059091 9.050652 7.373491 8.331935 27 C 6.084174 9.113387 10.087315 8.707560 9.671480 28 C 6.769670 9.319639 9.961073 9.179271 10.147451 29 C 6.299603 8.512461 8.761845 8.431274 9.386572 30 C 4.982639 7.374510 7.552777 7.046337 8.000676 31 C 8.201105 10.566987 11.214920 10.607691 11.575567 32 H 7.357311 6.851210 5.439705 4.589389 3.644414 33 H 7.422558 7.292132 2.745964 4.936086 4.594105 34 H 3.026957 2.593214 4.474841 2.434875 2.788850 35 H 6.186111 2.682911 4.493113 6.019480 6.368929 36 H 3.735970 5.600758 3.074780 3.328689 4.060503 37 H 2.447357 6.567914 8.110738 5.294506 6.158324 38 H 4.436750 8.158551 9.399849 7.228362 8.158721 39 H 6.782927 9.924720 11.107576 9.500474 10.454160 40 H 7.123286 8.925342 8.891478 9.047895 9.983071 41 H 4.915621 6.880263 6.616053 6.597013 7.520511 42 H 5.281417 6.500103 2.262426 3.352329 3.520837 43 H 4.705991 6.982966 3.837473 2.603226 2.706322 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193106 6.625936 6.152855 0.000000 10 N 15.693242 14.242255 13.681132 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821931 15.424073 12 C 1.321297 2.200134 1.341604 7.202013 14.610203 13 C 3.610174 2.432207 1.452574 4.906298 12.358937 14 C 4.482948 2.876430 2.439957 3.780531 11.382290 15 C 4.941098 3.756648 3.294873 3.593194 10.951859 16 C 5.568371 4.251307 4.219070 4.002785 11.078235 17 C 6.191407 5.232405 5.174120 4.760126 11.242292 18 C 6.484479 5.913649 5.553507 4.992470 11.045431 19 C 5.723425 5.400830 4.775240 4.964861 11.291828 20 C 4.792405 4.295026 3.551296 4.490831 11.405494 21 C 5.790026 4.342192 3.767400 2.407426 9.951371 22 C 7.091819 5.398527 5.049790 1.301108 8.877114 23 C 9.195611 7.255018 7.183385 2.306094 7.771034 24 C 9.308322 7.569653 7.258449 1.376635 6.866956 25 C 10.636905 8.983218 8.586844 2.458322 5.391331 26 C 11.812977 10.040192 9.744040 3.736338 4.832209 27 C 13.047815 11.342782 10.980695 4.875521 3.509434 28 C 13.225631 11.695232 11.193601 5.074033 2.595330 29 C 12.193924 10.809537 10.208900 4.227092 3.511474 30 C 10.866862 9.436268 8.869488 2.843550 4.834429 31 C 14.585142 13.101859 12.564239 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575390 16.179220 33 H 2.148496 3.228266 2.129973 7.348367 14.530862 34 H 5.852494 4.212305 4.460745 4.126798 11.210383 35 H 7.532185 6.996765 6.633735 5.386074 10.714004 36 H 6.045079 4.890410 4.045902 2.564174 9.715904 37 H 10.054734 8.032461 8.076551 3.348605 7.733899 38 H 11.852896 9.950631 9.785857 4.090259 5.633898 39 H 13.957026 12.179299 11.879614 5.838733 3.489487 40 H 12.512885 11.286689 10.589096 4.860448 3.493012 41 H 10.091029 8.812221 8.149546 2.474324 5.652045 42 H 3.932234 3.306802 2.067198 4.960434 12.152058 43 H 4.154949 2.790071 2.084566 5.113603 12.451402 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060817 3.615600 1.517732 0.000000 15 C 4.681856 4.131583 2.686964 1.564594 0.000000 16 C 5.077807 5.052517 3.896769 2.591146 1.482954 17 C 5.836141 5.771500 4.998267 3.828770 2.454961 18 C 6.425293 5.926068 5.313559 4.369466 2.813819 19 C 5.884802 5.003790 4.510202 3.881145 2.424730 20 C 4.918018 3.924892 3.181535 2.682993 1.472790 21 C 5.489369 4.801846 2.599157 1.471908 1.581489 22 C 6.617941 6.182811 3.884370 2.622852 2.681231 23 C 8.507581 8.410320 6.087607 4.796177 4.887157 24 C 8.803450 8.386700 6.042100 4.837583 4.724329 25 C 10.204022 9.658346 7.322130 6.191090 5.954638 26 C 11.289095 10.874200 8.488288 7.335767 7.193654 27 C 12.581454 12.067349 9.695442 8.585975 8.361965 28 C 12.893216 12.179303 9.887167 8.853071 8.485719 29 C 11.962902 11.113519 8.911879 7.937470 7.471522 30 C 10.598375 9.810199 7.585622 6.568566 6.140787 31 C 14.290369 13.516417 11.247600 10.248094 9.841685 32 H 1.080138 3.134247 4.462508 4.878385 5.454761 33 H 3.148375 1.079562 2.878858 4.062267 4.430164 34 H 5.124393 5.452076 4.160405 2.760530 2.221778 35 H 7.493532 6.979377 6.341505 5.358493 3.797323 36 H 5.965622 4.905606 2.759031 2.181998 2.211435 37 H 9.279677 9.333736 7.032240 5.738104 5.863476 38 H 11.218057 10.984457 8.576485 7.390481 7.388053 39 H 13.433164 13.002948 10.602677 9.479150 9.311335 40 H 12.390456 11.395974 9.304438 8.417431 7.853864 41 H 9.922479 9.004653 6.886814 5.943944 5.411296 42 H 4.143976 2.666197 1.086726 2.175073 2.895058 43 H 3.901602 3.177458 1.093324 2.121514 3.554842 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761748 2.373263 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640449 3.725281 4.037625 3.619198 2.644905 22 C 3.104461 4.126677 4.620534 4.559289 3.864348 23 C 4.749750 5.577256 6.283829 6.593592 6.128676 24 C 4.828615 5.531291 5.926186 6.116893 5.737510 25 C 6.068905 6.585898 6.784526 7.001869 6.783418 26 C 7.182649 7.699636 8.008476 8.321940 8.109914 27 C 8.373297 8.778741 8.951065 9.268157 9.157093 28 C 8.609055 8.897366 8.840923 9.080503 9.074398 29 C 7.713272 7.962087 7.756814 7.894299 7.917212 30 C 6.403879 6.757175 6.652807 6.765760 6.685291 31 C 9.967016 10.179471 10.037230 10.281469 10.348277 32 H 5.613266 6.302856 7.021100 6.631310 5.766144 33 H 5.521179 6.145581 6.051214 4.955986 3.929539 34 H 1.082010 2.111355 3.399436 3.843459 3.429401 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480134 4.377467 4.349914 3.676551 2.713126 37 H 5.576310 6.348203 7.142787 7.558689 7.137741 38 H 7.278277 7.885831 8.377485 8.742627 8.450982 39 H 9.257462 9.672580 9.916333 10.283668 10.164978 40 H 8.175801 8.322906 7.931056 7.993940 8.109389 41 H 5.812481 6.128323 5.869781 5.857793 5.795271 42 H 4.299120 5.240869 5.257937 4.248730 2.947535 43 H 4.684616 5.885940 6.293352 5.539524 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092760 4.721747 3.032154 2.508934 1.400089 27 C 7.277183 5.973752 4.413337 3.780067 2.421860 28 C 7.448059 6.309129 5.212714 4.271647 2.796002 29 C 6.485980 5.518661 4.950503 3.764364 2.421356 30 C 5.126643 4.133744 3.767914 2.485200 1.399609 31 C 8.826252 7.727455 6.624512 5.707399 4.231768 32 H 6.316483 7.332821 9.050961 9.468568 10.898729 33 H 5.016049 6.466419 8.799975 8.614029 9.790200 34 H 2.971215 3.096396 4.332391 4.714757 6.047630 35 H 4.850385 5.234648 6.645108 6.196259 6.860723 36 H 1.085227 2.126333 4.476437 3.904943 4.939079 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288682 4.841545 2.741224 2.737984 2.161548 39 H 8.219745 6.866714 5.076361 4.654756 3.404988 40 H 6.946437 6.154464 5.889950 4.632262 3.404487 41 H 4.473646 3.736780 4.030951 2.675085 2.145756 42 H 2.759265 4.155369 6.491051 6.216740 7.364354 43 H 3.070922 4.102889 6.084191 6.130024 7.410163 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925190 13.244529 13.626108 12.746483 11.371695 33 H 11.060854 12.184978 12.180626 11.044746 9.796983 34 H 7.017622 8.281351 8.690374 7.937580 6.609360 35 H 8.038191 8.858680 8.655760 7.581705 6.610491 36 H 6.244452 7.311357 7.309760 6.235523 4.948748 37 H 2.926238 4.256594 5.285913 5.303287 4.303237 38 H 1.084525 2.131927 3.385363 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609025 9.726999 9.768403 8.695789 7.430422 43 H 8.481482 9.702592 9.978556 9.090939 7.778181 31 32 33 34 35 31 C 0.000000 32 H 15.036660 0.000000 33 H 13.469528 4.163366 0.000000 34 H 10.079693 5.524258 6.068534 0.000000 35 H 9.762616 8.060147 7.049518 4.189893 0.000000 36 H 8.627187 6.889812 4.887920 3.980463 5.092412 37 H 6.626447 9.743840 9.777980 5.032209 7.444327 38 H 4.584407 11.783614 11.266199 6.953019 8.479417 39 H 2.673774 14.058537 13.157756 9.085250 9.811587 40 H 2.675435 13.216643 11.232016 8.522289 7.679869 41 H 4.599264 10.741109 8.923790 6.170475 5.859673 42 H 11.075178 5.193274 2.573655 4.776635 6.230778 43 H 11.339726 4.807812 3.535399 4.763002 7.301810 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585217 2.284105 0.000000 39 H 8.302917 4.712426 2.456400 0.000000 40 H 6.564843 6.320956 4.954605 4.299223 0.000000 41 H 4.165112 4.771867 4.293353 4.954500 2.479074 42 H 2.498141 7.499389 8.825814 10.684656 8.971257 43 H 3.209681 6.966423 8.491394 10.557115 9.544176 41 42 43 41 H 0.000000 42 H 6.631341 0.000000 43 H 7.174251 1.778603 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): 0.3240875 0.0641934 0.0618321 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 2862.2133542959 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 = 2862.1792620788 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000012 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2998. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3288 341. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2998. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2482 2429. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001221 -0.000000204 0.000000098 2 9 -0.000000331 -0.000001809 -0.000000004 3 9 -0.000001232 0.000000784 -0.000000030 4 8 0.000000987 0.000000397 0.000000082 5 1 0.000001089 0.000000478 0.000000049 6 7 0.000000006 0.000001342 0.000000083 7 7 0.000000720 0.000000957 0.000000048 8 7 0.000000180 0.000001286 -0.000000066 9 7 0.000000007 -0.000000035 -0.000000059 10 7 -0.000000837 -0.000001022 -0.000000052 11 6 0.000000599 0.000001106 0.000000009 12 6 -0.000000166 0.000001519 -0.000000074 13 6 0.000000268 0.000001339 -0.000000029 14 6 0.000000301 0.000000493 -0.000000028 15 6 -0.000000445 0.000000312 -0.000000044 16 6 0.000000026 -0.000000658 0.000000036 17 6 -0.000000360 -0.000001202 0.000000051 18 6 -0.000001303 -0.000001188 -0.000000098 19 6 -0.000001132 -0.000000208 -0.000000126 20 6 -0.000000897 0.000000079 -0.000000124 21 6 -0.000000008 0.000000469 0.000000046 22 6 0.000000375 0.000000052 0.000000029 23 6 0.000001168 -0.000000466 0.000000108 24 6 0.000000426 -0.000000346 0.000000062 25 6 0.000000225 -0.000000455 0.000000017 26 6 0.000000663 -0.000000689 0.000000039 27 6 0.000000393 -0.000000848 0.000000056 28 6 -0.000000331 -0.000000771 -0.000000039 29 6 -0.000000793 -0.000000557 -0.000000041 30 6 -0.000000518 -0.000000454 -0.000000043 31 6 -0.000000599 -0.000000930 0.000000039 32 1 0.000000910 0.000000831 0.000000036 33 1 -0.000000683 0.000001786 -0.000000096 34 1 0.000000519 -0.000000731 0.000000086 35 1 -0.000001568 -0.000001349 -0.000000088 36 1 -0.000000365 0.000000782 -0.000000058 37 1 0.000001498 -0.000000798 0.000000128 38 1 0.000001185 -0.000000817 0.000000107 39 1 0.000000713 -0.000001053 0.000000098 40 1 -0.000001334 -0.000000439 -0.000000084 41 1 -0.000000844 -0.000000195 -0.000000076 42 1 -0.000000325 0.000001557 -0.000000054 43 1 0.000000593 0.000001655 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001809 RMS 0.000000703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000051 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 26 53 DE= -3.37D-11 DEPred=-3.92D-11 R= 8.59D-01 Trust test= 8.59D-01 RLast= 8.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00223 0.00245 0.00325 0.00915 0.01127 Eigenvalues --- 0.01274 0.01556 0.01567 0.01649 0.01811 Eigenvalues --- 0.01861 0.01895 0.01954 0.02047 0.02098 Eigenvalues --- 0.02115 0.02152 0.02156 0.02173 0.02198 Eigenvalues --- 0.02212 0.02234 0.02244 0.02259 0.02388 Eigenvalues --- 0.02482 0.02531 0.02540 0.02615 0.02746 Eigenvalues --- 0.03160 0.03612 0.04564 0.05166 0.05496 Eigenvalues --- 0.05653 0.05816 0.06409 0.06835 0.07160 Eigenvalues --- 0.07663 0.08099 0.09232 0.10425 0.12185 Eigenvalues --- 0.12842 0.14109 0.15658 0.15851 0.15909 Eigenvalues --- 0.15991 0.16003 0.16009 0.16014 0.16097 Eigenvalues --- 0.16340 0.17391 0.18544 0.19536 0.20916 Eigenvalues --- 0.21990 0.22501 0.22865 0.22922 0.23808 Eigenvalues --- 0.24143 0.24373 0.24510 0.24904 0.25003 Eigenvalues --- 0.25274 0.25369 0.25924 0.26757 0.27684 Eigenvalues --- 0.29173 0.30014 0.30840 0.31352 0.32550 Eigenvalues --- 0.33126 0.33552 0.34343 0.34688 0.34870 Eigenvalues --- 0.34999 0.35155 0.35270 0.35311 0.35407 Eigenvalues --- 0.35427 0.35501 0.35592 0.35811 0.36021 Eigenvalues --- 0.36036 0.36296 0.36608 0.40062 0.42077 Eigenvalues --- 0.42479 0.42776 0.44030 0.45828 0.46476 Eigenvalues --- 0.46632 0.47681 0.48129 0.48837 0.49923 Eigenvalues --- 0.50631 0.51030 0.51126 0.52762 0.53611 Eigenvalues --- 0.54034 0.56724 0.57227 0.58333 0.60538 Eigenvalues --- 0.64447 0.68265 1.28445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-5.28056493D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23175607D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 -0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95665 0.00000 0.00000 0.00001 0.00001 2.95666 R22 2.78150 0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 -0.00000 0.00000 -0.00000 -0.00000 2.80237 R24 2.78317 -0.00000 0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 0.00000 0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 -0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54470 R30 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 -0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 -0.00000 0.00000 0.00000 0.00000 2.79109 R33 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 -0.00000 0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 -0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 -0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86620 -0.00000 0.00000 -0.00000 -0.00000 1.86620 A3 1.79354 0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 -0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 -0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 0.00000 0.00000 -0.00000 -0.00000 2.15754 A11 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 -0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90441 0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 -0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 -0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11732 -0.00000 0.00000 -0.00000 -0.00000 2.11732 A25 2.10779 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.843064D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675981 5.266850 7.282248 2 9 0 -1.112103 8.030618 3.892218 3 9 0 3.895938 9.709997 3.958779 4 8 0 3.114750 5.646230 4.846709 5 1 0 3.306532 5.419900 3.914988 6 7 0 5.274084 7.430750 0.934987 7 7 0 4.410480 6.014530 2.459420 8 7 0 4.980434 7.078952 3.073782 9 7 0 2.050520 7.512677 8.466843 10 7 0 -0.484184 9.387383 15.401905 11 6 0 4.610215 6.276195 1.179758 12 6 0 5.484037 7.909615 2.148426 13 6 0 4.949458 7.185141 4.522138 14 6 0 3.544684 6.939804 5.041687 15 6 0 2.434318 8.036711 4.932855 16 6 0 1.071795 7.565207 4.585924 17 6 0 0.122056 8.444063 4.215682 18 6 0 0.362455 9.864354 4.399295 19 6 0 1.650042 10.255208 4.347607 20 6 0 2.671538 9.404774 4.441693 21 6 0 3.085507 7.562555 6.293824 22 6 0 2.306318 6.890290 7.353254 23 6 0 1.026417 5.483203 8.854812 24 6 0 1.324888 6.728191 9.334695 25 6 0 0.937754 7.281966 10.646723 26 6 0 0.400402 6.469923 11.652748 27 6 0 0.030969 7.006647 12.875477 28 6 0 0.201106 8.375253 13.112427 29 6 0 0.743904 9.195430 12.117791 30 6 0 1.107997 8.648378 10.897403 31 6 0 -0.177930 8.935554 14.378848 32 1 0 4.264303 5.609193 0.403774 33 1 0 5.980244 8.834814 2.399903 34 1 0 0.846364 6.508848 4.649435 35 1 0 -0.458747 10.489149 4.744711 36 1 0 3.720717 8.340009 6.705883 37 1 0 0.459406 4.694667 9.327269 38 1 0 0.277602 5.404641 11.490608 39 1 0 -0.383033 6.371210 13.650053 40 1 0 0.876361 10.255205 12.304012 41 1 0 1.529285 9.276668 10.121820 42 1 0 5.323231 8.167791 4.797217 43 1 0 5.598903 6.417456 4.951370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186919 0.000000 3 F 5.976221 5.282539 0.000000 4 O 2.854091 4.945973 4.232361 0.000000 5 H 3.744404 5.132319 4.330617 0.977809 0.000000 6 N 7.610291 7.063174 4.029587 4.811320 4.098192 7 N 5.594298 6.051152 4.021107 2.741114 1.921188 8 N 5.649275 6.220491 2.980226 2.945631 2.502404 9 N 2.566571 5.585485 5.343822 4.209702 5.164947 10 N 9.358095 11.606377 12.257026 11.762683 12.730268 11 C 6.846085 6.571176 4.474834 4.009962 3.148700 12 C 6.916764 6.823819 3.006794 4.244663 3.749793 13 C 4.691876 6.152573 2.793237 2.416557 2.486748 14 C 3.363174 4.919026 2.995002 1.377024 1.906902 15 C 3.710371 3.695952 2.425911 2.486928 2.940155 16 C 3.594113 2.338214 3.601280 2.814986 3.169628 17 C 4.681153 1.341161 3.988832 4.145152 4.401916 18 C 5.583352 2.407080 3.564181 5.056469 5.353065 19 C 5.787617 3.575699 2.343607 4.861806 5.129456 20 C 5.116864 4.062777 1.351120 3.806196 4.069380 21 C 2.869496 4.858674 3.274254 2.401521 3.209156 22 C 1.742964 4.996470 4.690426 2.912733 3.870936 23 C 1.715139 5.974105 7.076092 4.522455 5.441029 24 C 2.543880 6.103752 6.663478 4.951390 5.917074 25 C 3.990660 7.098291 7.705504 6.407426 7.375274 26 C 4.709115 8.059111 9.050636 7.373488 8.331931 27 C 6.084174 9.113401 10.087299 8.707558 9.671476 28 C 6.769669 9.319632 9.961054 9.179270 10.147447 29 C 6.299602 8.512438 8.761825 8.431273 9.386569 30 C 4.982639 7.374489 7.552758 7.046336 8.000672 31 C 8.201104 10.566977 11.214901 10.607689 11.575564 32 H 7.357311 6.851152 5.439701 4.589392 3.644418 33 H 7.422556 7.292127 2.745974 4.936090 4.594110 34 H 3.026967 2.593212 4.474848 2.434873 2.788844 35 H 6.186160 2.682908 4.493112 6.019482 6.368913 36 H 3.735967 5.600766 3.074760 3.328689 4.060502 37 H 2.447357 6.567951 8.110732 5.294501 6.158318 38 H 4.436749 8.158588 9.399834 7.228358 8.158717 39 H 6.782927 9.924743 11.107560 9.500471 10.454156 40 H 7.123286 8.925305 8.891458 9.047896 9.983068 41 H 4.915621 6.880226 6.616033 6.597013 7.520507 42 H 5.281407 6.500104 2.262420 3.352328 3.520838 43 H 4.705975 6.982957 3.837467 2.603221 2.706321 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193103 6.625933 6.152855 0.000000 10 N 15.693240 14.242253 13.681138 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821927 15.424067 12 C 1.321297 2.200134 1.341604 7.202014 14.610208 13 C 3.610174 2.432208 1.452574 4.906305 12.358951 14 C 4.482949 2.876427 2.439957 3.780530 11.382291 15 C 4.941094 3.756636 3.294869 3.593186 10.951848 16 C 5.568361 4.251286 4.219061 4.002774 11.078215 17 C 6.191378 5.232367 5.174099 4.760129 11.242284 18 C 6.484439 5.913608 5.553483 4.992484 11.045439 19 C 5.723392 5.400798 4.775222 4.964873 11.291835 20 C 4.792390 4.295006 3.551286 4.490827 11.405486 21 C 5.790023 4.342187 3.767399 2.407426 9.951373 22 C 7.091817 5.398524 5.049789 1.301108 8.877115 23 C 9.195609 7.255014 7.183382 2.306094 7.771033 24 C 9.308320 7.569649 7.258449 1.376635 6.866956 25 C 10.636903 8.983215 8.586846 2.458323 5.391330 26 C 11.812974 10.040189 9.744038 3.736337 4.832209 27 C 13.047812 11.342780 10.980695 4.875521 3.509434 28 C 13.225628 11.695230 11.193604 5.074034 2.595330 29 C 12.193922 10.809534 10.208907 4.227094 3.511474 30 C 10.866859 9.436266 8.869494 2.843552 4.834429 31 C 14.585139 13.101857 12.564244 6.476293 1.159563 32 H 2.149398 2.100321 3.130811 8.575383 16.179209 33 H 2.148496 3.228266 2.129973 7.348370 14.530872 34 H 5.852498 4.212296 4.460744 4.126775 11.210349 35 H 7.532142 6.996724 6.633713 5.386100 10.714024 36 H 6.045075 4.890406 4.045900 2.564180 9.715914 37 H 10.054733 8.032457 8.076547 3.348605 7.733896 38 H 11.852893 9.950627 9.785852 4.090257 5.633897 39 H 13.957023 12.179296 11.879613 5.838732 3.489486 40 H 12.512883 11.286688 10.589106 4.860450 3.493013 41 H 10.091027 8.812219 8.149554 2.474328 5.652045 42 H 3.932234 3.306802 2.067199 4.960440 12.152073 43 H 4.154949 2.790074 2.084567 5.113618 12.451430 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615602 1.517732 0.000000 15 C 4.681846 4.131584 2.686967 1.564597 0.000000 16 C 5.077788 5.052513 3.896767 2.591144 1.482952 17 C 5.836099 5.771484 4.998261 3.828768 2.454960 18 C 6.425244 5.926046 5.313555 4.369467 2.813819 19 C 5.884763 5.003771 4.510202 3.881149 2.424733 20 C 4.917997 3.924886 3.181535 2.682994 1.472789 21 C 5.489365 4.801845 2.599159 1.471907 1.581489 22 C 6.617938 6.182811 3.884372 2.622850 2.681230 23 C 8.507579 8.410319 6.087603 4.796173 4.887160 24 C 8.803446 8.386700 6.042103 4.837581 4.724325 25 C 10.204017 9.658348 7.322137 6.191090 5.954631 26 C 11.289091 10.874199 8.488289 7.335764 7.193650 27 C 12.581450 12.067349 9.695446 8.585973 8.361959 28 C 12.893210 12.179306 9.887178 8.853072 8.485708 29 C 11.962895 11.113524 8.911896 7.937473 7.471508 30 C 10.598368 9.810204 7.585637 6.568568 6.140773 31 C 14.290364 13.516421 11.247612 10.248095 9.841674 32 H 1.080138 3.134247 4.462508 4.878382 5.454748 33 H 3.148374 1.079562 2.878858 4.062270 4.430170 34 H 5.124389 5.452083 4.160404 2.760528 2.221777 35 H 7.493480 6.979354 6.341506 5.358499 3.797325 36 H 5.965617 4.905604 2.759033 2.181997 2.211433 37 H 9.279675 9.333734 7.032234 5.738100 5.863481 38 H 11.218055 10.984453 8.576478 7.390476 7.388053 39 H 13.433161 13.002947 10.602678 9.479147 9.311332 40 H 12.390448 11.395982 9.304460 8.417435 7.853846 41 H 9.922471 9.004660 6.886836 5.943948 5.411278 42 H 4.143976 2.666197 1.086726 2.175073 2.895064 43 H 3.901604 3.177456 1.093325 2.121514 3.554846 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413311 1.452147 0.000000 19 C 2.761751 2.373266 1.346595 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640448 3.725288 4.037639 3.619212 2.644906 22 C 3.104460 4.126690 4.620555 4.559307 3.864350 23 C 4.749758 5.577283 6.283865 6.593620 6.128683 24 C 4.828610 5.531303 5.926210 6.116912 5.737510 25 C 6.068895 6.585903 6.784545 7.001884 6.783415 26 C 7.182648 7.699653 8.008507 8.321963 8.109915 27 C 8.373291 8.778753 8.951091 9.268177 9.157091 28 C 8.609038 8.897362 8.840935 9.080513 9.074391 29 C 7.713246 7.962071 7.756813 7.894300 7.917201 30 C 6.403854 6.757161 6.652807 6.765762 6.685281 31 C 9.966997 10.179465 10.037239 10.281477 10.348269 32 H 5.613241 6.302805 7.021040 6.631262 5.766119 33 H 5.521183 6.145577 6.051205 4.955979 3.929542 34 H 1.082010 2.111355 3.399434 3.843463 3.429402 35 H 3.304121 2.190795 1.088143 2.158567 3.326616 36 H 3.480134 4.377475 4.349931 3.676567 2.713127 37 H 5.576322 6.348235 7.142828 7.558720 7.137750 38 H 7.278286 7.885862 8.377527 8.742656 8.450987 39 H 9.257462 9.672600 9.916367 10.283692 10.164979 40 H 8.175768 8.322878 7.931042 7.993933 8.109374 41 H 5.812447 6.128294 5.869766 5.857786 5.795256 42 H 4.299123 5.240871 5.257943 4.248738 2.947541 43 H 4.684612 5.885935 6.293352 5.539528 4.213467 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862027 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721745 3.032154 2.508934 1.400089 27 C 7.277183 5.973751 4.413337 3.780067 2.421859 28 C 7.448060 6.309130 5.212713 4.271646 2.796001 29 C 6.485983 5.518662 4.950502 3.764364 2.421356 30 C 5.126646 4.133745 3.767913 2.485200 1.399609 31 C 8.826254 7.727456 6.624511 5.707398 4.231768 32 H 6.316477 7.332816 9.050958 9.468562 10.898721 33 H 5.016051 6.466420 8.799974 8.614031 9.790204 34 H 2.971208 3.096385 4.332385 4.714738 6.047605 35 H 4.850406 5.234679 6.645159 6.196298 6.860757 36 H 1.085227 2.126334 4.476436 3.904946 4.939085 37 H 4.931833 3.482611 1.080050 2.210053 2.943449 38 H 6.288679 4.841543 2.741225 2.737983 2.161548 39 H 8.219744 6.866712 5.076361 4.654756 3.404988 40 H 6.946442 6.154466 5.889949 4.632262 3.404487 41 H 4.473652 3.736782 4.030950 2.675085 2.145756 42 H 2.759266 4.155369 6.491047 6.216743 7.364361 43 H 3.070928 4.102893 6.084186 6.130032 7.410178 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925184 13.244523 13.626098 12.746471 11.371683 33 H 11.060854 12.184979 12.180633 11.044757 9.796993 34 H 7.017606 8.281331 8.690343 7.937541 6.609323 35 H 8.038240 8.858724 8.655786 7.581714 6.610503 36 H 6.244453 7.311360 7.309768 6.235536 4.948762 37 H 2.926238 4.256594 5.285911 5.303284 4.303234 38 H 1.084525 2.131928 3.385363 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405001 3.871143 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609024 9.727002 9.768414 8.695808 7.430439 43 H 8.481488 9.702603 9.978579 9.090971 7.778211 31 32 33 34 35 31 C 0.000000 32 H 15.036649 0.000000 33 H 13.469536 4.163365 0.000000 34 H 10.079661 5.524250 6.068545 0.000000 35 H 9.762639 8.060082 7.049508 4.189891 0.000000 36 H 8.627196 6.889806 4.887920 3.980456 5.092437 37 H 6.626445 9.743837 9.777979 5.032208 7.444385 38 H 4.584407 11.783612 11.266194 6.953014 8.479478 39 H 2.673774 14.058532 13.157755 9.085234 9.811639 40 H 2.675435 13.216628 11.232031 8.522244 7.679862 41 H 4.599264 10.741095 8.923804 6.170430 5.859665 42 H 11.075192 5.193274 2.573656 4.776637 6.230789 43 H 11.339751 4.807814 3.535396 4.762998 7.301816 36 37 38 39 40 36 H 0.000000 37 H 5.549444 0.000000 38 H 6.585212 2.284108 0.000000 39 H 8.302917 4.712427 2.456400 0.000000 40 H 6.564860 6.320953 4.954605 4.299223 0.000000 41 H 4.165133 4.771864 4.293353 4.954501 2.479074 42 H 2.498142 7.499383 8.825805 10.684655 8.971283 43 H 3.209690 6.966414 8.491388 10.557121 9.544217 41 42 43 41 H 0.000000 42 H 6.631367 0.000000 43 H 7.174290 1.778603 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): 0.3240883 0.0641935 0.0618321 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 2862.2136814270 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 = 2862.1795891986 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000010 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3272 1785. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1987 749. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001030 -0.000000226 0.000000074 2 9 -0.000000257 -0.000001788 0.000000019 3 9 -0.000001059 0.000000717 -0.000000179 4 8 0.000000889 0.000000541 0.000000068 5 1 0.000001183 0.000000403 -0.000000037 6 7 0.000000196 0.000001242 0.000000004 7 7 0.000000778 0.000000875 0.000000104 8 7 0.000000238 0.000001159 -0.000000071 9 7 0.000000191 -0.000000095 0.000000117 10 7 -0.000000787 -0.000000995 0.000000024 11 6 0.000000550 0.000001065 0.000000100 12 6 -0.000000454 0.000001811 0.000000010 13 6 -0.000000023 0.000001278 0.000000049 14 6 0.000000324 0.000001000 -0.000000242 15 6 0.000000024 -0.000000434 0.000000129 16 6 -0.000000263 -0.000000627 -0.000000171 17 6 -0.000000341 -0.000001131 0.000000012 18 6 -0.000001061 -0.000000672 0.000000011 19 6 -0.000001854 -0.000000773 0.000000110 20 6 -0.000000766 0.000000483 -0.000000239 21 6 0.000000013 0.000000507 0.000000031 22 6 0.000000434 0.000000116 0.000000067 23 6 0.000001076 -0.000000554 0.000000055 24 6 0.000000466 -0.000000260 -0.000000004 25 6 0.000000221 -0.000000468 0.000000017 26 6 0.000000576 -0.000000730 0.000000127 27 6 0.000000333 -0.000000662 0.000000065 28 6 -0.000000325 -0.000000632 0.000000131 29 6 -0.000000769 -0.000000708 0.000000181 30 6 -0.000000505 -0.000000355 -0.000000017 31 6 -0.000000555 -0.000001117 -0.000000366 32 1 0.000000989 0.000000791 0.000000053 33 1 -0.000000704 0.000001878 -0.000000099 34 1 0.000000559 -0.000000852 0.000000051 35 1 -0.000001419 -0.000001498 -0.000000079 36 1 -0.000000381 0.000000772 -0.000000042 37 1 0.000001447 -0.000000777 0.000000116 38 1 0.000001098 -0.000000798 0.000000049 39 1 0.000000654 -0.000001024 0.000000017 40 1 -0.000001239 -0.000000505 -0.000000083 41 1 -0.000000772 -0.000000227 -0.000000070 42 1 -0.000000320 0.000001582 -0.000000075 43 1 0.000000585 0.000001691 -0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001878 RMS 0.000000708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000502 RMS 0.000000152 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 26 54 DE= 3.73D-11 DEPred=-1.84D-11 R=-2.02D+00 Trust test=-2.02D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00160 0.00229 0.00394 0.00898 0.01239 Eigenvalues --- 0.01270 0.01530 0.01580 0.01732 0.01811 Eigenvalues --- 0.01862 0.01903 0.01959 0.02051 0.02099 Eigenvalues --- 0.02120 0.02153 0.02161 0.02181 0.02199 Eigenvalues --- 0.02213 0.02233 0.02253 0.02288 0.02382 Eigenvalues --- 0.02489 0.02533 0.02571 0.02605 0.02856 Eigenvalues --- 0.03173 0.03508 0.04962 0.05118 0.05561 Eigenvalues --- 0.05793 0.06009 0.06445 0.06904 0.07086 Eigenvalues --- 0.07635 0.08102 0.09258 0.10646 0.12547 Eigenvalues --- 0.12632 0.14454 0.15714 0.15852 0.15906 Eigenvalues --- 0.15992 0.16003 0.16009 0.16015 0.16088 Eigenvalues --- 0.16415 0.17558 0.18498 0.19758 0.20981 Eigenvalues --- 0.21986 0.22386 0.22849 0.22933 0.23829 Eigenvalues --- 0.24164 0.24426 0.24512 0.24898 0.25004 Eigenvalues --- 0.25355 0.25703 0.25928 0.26994 0.27728 Eigenvalues --- 0.29440 0.30019 0.30900 0.31500 0.32559 Eigenvalues --- 0.33223 0.33666 0.34330 0.34671 0.34917 Eigenvalues --- 0.35000 0.35164 0.35283 0.35311 0.35406 Eigenvalues --- 0.35427 0.35503 0.35579 0.35810 0.36036 Eigenvalues --- 0.36095 0.36285 0.36671 0.40213 0.42239 Eigenvalues --- 0.42483 0.42824 0.44111 0.45828 0.46495 Eigenvalues --- 0.46610 0.47668 0.48078 0.48842 0.49902 Eigenvalues --- 0.50686 0.51050 0.51106 0.52798 0.53581 Eigenvalues --- 0.54124 0.56732 0.57414 0.58324 0.60618 Eigenvalues --- 0.64453 0.67830 1.28407 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-3.75604348D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30353 0.69647 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 -0.00000 0.00000 0.00000 2.53443 R4 2.55325 0.00000 -0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 -0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 0.00000 2.60220 R7 2.55891 0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 -0.00000 -0.00000 2.74497 R13 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0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 -0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.405947D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675955 5.266860 7.282235 2 9 0 -1.112112 8.030606 3.892215 3 9 0 3.895919 9.710000 3.958759 4 8 0 3.114755 5.646232 4.846707 5 1 0 3.306549 5.419898 3.914990 6 7 0 5.274099 7.430743 0.934993 7 7 0 4.410507 6.014521 2.459430 8 7 0 4.980443 7.078955 3.073787 9 7 0 2.050517 7.512678 8.466842 10 7 0 -0.484154 9.387379 15.401916 11 6 0 4.610245 6.276181 1.179767 12 6 0 5.484038 7.909620 2.148429 13 6 0 4.949457 7.185153 4.522143 14 6 0 3.544681 6.939809 5.041684 15 6 0 2.434312 8.036709 4.932846 16 6 0 1.071790 7.565199 4.585913 17 6 0 0.122046 8.444054 4.215680 18 6 0 0.362439 9.864345 4.399302 19 6 0 1.650024 10.255202 4.347611 20 6 0 2.671525 9.404773 4.441686 21 6 0 3.085497 7.562560 6.293819 22 6 0 2.306308 6.890294 7.353248 23 6 0 1.026394 5.483213 8.854801 24 6 0 1.324879 6.728195 9.334690 25 6 0 0.937753 7.281967 10.646722 26 6 0 0.400385 6.469927 11.652741 27 6 0 0.030960 7.006650 12.875473 28 6 0 0.201121 8.375251 13.112433 29 6 0 0.743934 9.195425 12.117803 30 6 0 1.108019 8.648375 10.897411 31 6 0 -0.177906 8.935550 14.378857 32 1 0 4.264347 5.609169 0.403785 33 1 0 5.980231 8.834827 2.399903 34 1 0 0.846365 6.508839 4.649416 35 1 0 -0.458763 10.489135 4.744727 36 1 0 3.720702 8.340017 6.705879 37 1 0 0.459375 4.694680 9.327254 38 1 0 0.277566 5.404649 11.490593 39 1 0 -0.383056 6.371215 13.650044 40 1 0 0.876410 10.255197 12.304031 41 1 0 1.529318 9.276663 10.121833 42 1 0 5.323220 8.167807 4.797218 43 1 0 5.598905 6.417476 4.951383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186891 0.000000 3 F 5.976222 5.282534 0.000000 4 O 2.854096 4.945978 4.232362 0.000000 5 H 3.744410 5.132336 4.330618 0.977809 0.000000 6 N 7.610291 7.063193 4.029585 4.811316 4.098187 7 N 5.594303 6.051181 4.021114 2.741114 1.921186 8 N 5.649280 6.220505 2.980229 2.945630 2.502401 9 N 2.566571 5.585488 5.343833 4.209703 5.164949 10 N 9.358095 11.606394 12.257037 11.762685 12.730271 11 C 6.846087 6.571205 4.474837 4.009960 3.148696 12 C 6.916765 6.823828 3.006790 4.244660 3.749788 13 C 4.691884 6.152578 2.793241 2.416558 2.486746 14 C 3.363178 4.919028 2.995005 1.377024 1.906902 15 C 3.710363 3.695953 2.425912 2.486927 2.940158 16 C 3.594097 2.338214 3.601278 2.814988 3.169638 17 C 4.681127 1.341161 3.988829 4.145155 4.401931 18 C 5.583323 2.407081 3.564180 5.056471 5.353079 19 C 5.787594 3.575697 2.343607 4.861804 5.129464 20 C 5.116855 4.062777 1.351119 3.806196 4.069385 21 C 2.869497 4.858671 3.274262 2.401521 3.209158 22 C 1.742964 4.996464 4.690434 2.912735 3.870939 23 C 1.715139 5.974084 7.076096 4.522460 5.441034 24 C 2.543880 6.103747 6.663486 4.951393 5.917078 25 C 3.990660 7.098293 7.705514 6.407428 7.375277 26 C 4.709115 8.059102 9.050646 7.373491 8.331935 27 C 6.084174 9.113397 10.087309 8.707560 9.671480 28 C 6.769670 9.319644 9.961066 9.179271 10.147450 29 C 6.299602 8.512461 8.761837 8.431274 9.386572 30 C 4.982639 7.374509 7.552770 7.046338 8.000676 31 C 8.201105 10.566992 11.214913 10.607691 11.575567 32 H 7.357311 6.851191 5.439706 4.589390 3.644415 33 H 7.422557 7.292126 2.745964 4.936087 4.594106 34 H 3.026957 2.593214 4.474843 2.434873 2.788849 35 H 6.186124 2.682910 4.493112 6.019481 6.368925 36 H 3.735969 5.600761 3.074773 3.328689 4.060503 37 H 2.447357 6.567924 8.110735 5.294506 6.158324 38 H 4.436750 8.158566 9.399843 7.228362 8.158721 39 H 6.782928 9.924733 11.107570 9.500474 10.454160 40 H 7.123286 8.925338 8.891470 9.047896 9.983071 41 H 4.915621 6.880257 6.616045 6.597013 7.520511 42 H 5.281415 6.500103 2.262423 3.352329 3.520837 43 H 4.705989 6.982963 3.837471 2.603225 2.706321 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193104 6.625936 6.152854 0.000000 10 N 15.693239 14.242255 13.681133 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821930 15.424071 12 C 1.321297 2.200134 1.341604 7.202011 14.610202 13 C 3.610174 2.432207 1.452574 4.906299 12.358939 14 C 4.482947 2.876430 2.439957 3.780531 11.382290 15 C 4.941095 3.756645 3.294872 3.593192 10.951857 16 C 5.568366 4.251301 4.219067 4.002784 11.078232 17 C 6.191395 5.232394 5.174113 4.760130 11.242295 18 C 6.484463 5.913637 5.553499 4.992477 11.045440 19 C 5.723412 5.400821 4.775234 4.964866 11.291833 20 C 4.792398 4.295021 3.551293 4.490831 11.405493 21 C 5.790024 4.342190 3.767400 2.407426 9.951371 22 C 7.091818 5.398527 5.049790 1.301108 8.877114 23 C 9.195610 7.255018 7.183385 2.306094 7.771034 24 C 9.308321 7.569652 7.258449 1.376635 6.866956 25 C 10.636904 8.983217 8.586844 2.458322 5.391331 26 C 11.812975 10.040191 9.744039 3.736338 4.832209 27 C 13.047813 11.342782 10.980694 4.875521 3.509434 28 C 13.225628 11.695232 11.193601 5.074033 2.595330 29 C 12.193922 10.809536 10.208901 4.227093 3.511473 30 C 10.866860 9.436268 8.869489 2.843551 4.834429 31 C 14.585139 13.101858 12.564239 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575388 16.179217 33 H 2.148496 3.228266 2.129973 7.348366 14.530862 34 H 5.852493 4.212303 4.460744 4.126793 11.210376 35 H 7.532168 6.996753 6.633727 5.386087 10.714018 36 H 6.045077 4.890408 4.045901 2.564175 9.715906 37 H 10.054734 8.032461 8.076551 3.348605 7.733898 38 H 11.852894 9.950631 9.785855 4.090258 5.633898 39 H 13.957024 12.179299 11.879613 5.838732 3.489487 40 H 12.512883 11.286689 10.589098 4.860448 3.493012 41 H 10.091027 8.812221 8.149547 2.474325 5.652045 42 H 3.932234 3.306802 2.067198 4.960435 12.152060 43 H 4.154949 2.790071 2.084566 5.113607 12.451408 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615600 1.517732 0.000000 15 C 4.681853 4.131581 2.686965 1.564595 0.000000 16 C 5.077800 5.052513 3.896768 2.591145 1.482953 17 C 5.836126 5.771492 4.998265 3.828769 2.454961 18 C 6.425276 5.926057 5.313557 4.369466 2.813819 19 C 5.884789 5.003781 4.510202 3.881146 2.424731 20 C 4.918011 3.924887 3.181535 2.682993 1.472790 21 C 5.489367 4.801845 2.599158 1.471908 1.581489 22 C 6.617940 6.182810 3.884371 2.622852 2.681231 23 C 8.507581 8.410319 6.087606 4.796176 4.887157 24 C 8.803449 8.386699 6.042101 4.837583 4.724328 25 C 10.204020 9.658345 7.322131 6.191090 5.954637 26 C 11.289094 10.874198 8.488288 7.335766 7.193653 27 C 12.581453 12.067348 9.695442 8.585974 8.361964 28 C 12.893214 12.179302 9.887169 8.853072 8.485716 29 C 11.962899 11.113518 8.911883 7.937471 7.471519 30 C 10.598372 9.810199 7.585625 6.568567 6.140784 31 C 14.290367 13.516416 11.247602 10.248094 9.841682 32 H 1.080138 3.134247 4.462508 4.878384 5.454757 33 H 3.148375 1.079562 2.878858 4.062266 4.430163 34 H 5.124391 5.452076 4.160404 2.760529 2.221777 35 H 7.493515 6.979366 6.341505 5.358495 3.797324 36 H 5.965620 4.905604 2.759031 2.181997 2.211434 37 H 9.279677 9.333735 7.032239 5.738103 5.863476 38 H 11.218057 10.984455 8.576482 7.390479 7.388053 39 H 13.433163 13.002946 10.602677 9.479149 9.311335 40 H 12.390453 11.395974 9.304443 8.417432 7.853859 41 H 9.922476 9.004653 6.886819 5.943945 5.411291 42 H 4.143976 2.666197 1.086726 2.175073 2.895060 43 H 3.901603 3.177458 1.093324 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640449 3.725284 4.037630 3.619203 2.644905 22 C 3.104461 4.126682 4.620542 4.559295 3.864348 23 C 4.749752 5.577264 6.283839 6.593600 6.128677 24 C 4.828615 5.531297 5.926195 6.116900 5.737510 25 C 6.068904 6.585903 6.784535 7.001875 6.783417 26 C 7.182651 7.699644 8.008489 8.321949 8.109915 27 C 8.373298 8.778749 8.951077 9.268165 9.157093 28 C 8.609053 8.897370 8.840932 9.080509 9.074396 29 C 7.713267 7.962088 7.756819 7.894302 7.917210 30 C 6.403874 6.757176 6.652812 6.765763 6.685289 31 C 9.967014 10.179474 10.037238 10.281474 10.348275 32 H 5.613258 6.302839 7.021080 6.631295 5.766137 33 H 5.521177 6.145575 6.051206 4.955979 3.929536 34 H 1.082010 2.111355 3.399436 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377470 4.349920 3.676557 2.713126 37 H 5.576312 6.348211 7.142797 7.558697 7.137743 38 H 7.278281 7.885843 8.377500 8.742637 8.450984 39 H 9.257465 9.672590 9.916348 10.283678 10.164979 40 H 8.175794 8.322904 7.931058 7.993942 8.109386 41 H 5.812474 6.128319 5.869782 5.857793 5.795267 42 H 4.299121 5.240869 5.257939 4.248732 2.947537 43 H 4.684614 5.885938 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032154 2.508934 1.400089 27 C 7.277183 5.973752 4.413338 3.780067 2.421860 28 C 7.448059 6.309129 5.212714 4.271647 2.796002 29 C 6.485981 5.518661 4.950503 3.764364 2.421356 30 C 5.126644 4.133744 3.767913 2.485200 1.399609 31 C 8.826253 7.727456 6.624512 5.707399 4.231768 32 H 6.316481 7.332819 9.050960 9.468567 10.898727 33 H 5.016048 6.466418 8.799974 8.614028 9.790199 34 H 2.971212 3.096393 4.332388 4.714752 6.047624 35 H 4.850393 5.234660 6.645123 6.196274 6.860738 36 H 1.085227 2.126333 4.476437 3.904943 4.939080 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288681 4.841545 2.741225 2.737984 2.161548 39 H 8.219744 6.866713 5.076362 4.654756 3.404988 40 H 6.946438 6.154464 5.889950 4.632262 3.404487 41 H 4.473648 3.736781 4.030951 2.675085 2.145756 42 H 2.759265 4.155369 6.491051 6.216741 7.364355 43 H 3.070924 4.102890 6.084191 6.130026 7.410166 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925189 13.244528 13.626105 12.746480 11.371692 33 H 11.060853 12.184976 12.180625 11.044746 9.796983 34 H 7.017619 8.281347 8.690367 7.937571 6.609351 35 H 8.038211 8.858700 8.655776 7.581716 6.610502 36 H 6.244452 7.311357 7.309762 6.235526 4.948751 37 H 2.926238 4.256595 5.285913 5.303286 4.303236 38 H 1.084525 2.131928 3.385363 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609024 9.726998 9.768404 8.695793 7.430425 43 H 8.481483 9.702594 9.978561 9.090947 7.778189 31 32 33 34 35 31 C 0.000000 32 H 15.036657 0.000000 33 H 13.469527 4.163366 0.000000 34 H 10.079687 5.524255 6.068535 0.000000 35 H 9.762631 8.060125 7.049510 4.189893 0.000000 36 H 8.627189 6.889809 4.887918 3.980461 5.092422 37 H 6.626447 9.743840 9.777979 5.032207 7.444344 38 H 4.584407 11.783614 11.266196 6.953019 8.479439 39 H 2.673774 14.058536 13.157754 9.085247 9.811609 40 H 2.675435 13.216639 11.232017 8.522279 7.679876 41 H 4.599264 10.741105 8.923791 6.170463 5.859678 42 H 11.075180 5.193274 2.573655 4.776636 6.230782 43 H 11.339731 4.807812 3.535400 4.763000 7.301812 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585215 2.284107 0.000000 39 H 8.302917 4.712427 2.456400 0.000000 40 H 6.564847 6.320955 4.954605 4.299223 0.000000 41 H 4.165117 4.771866 4.293353 4.954500 2.479074 42 H 2.498141 7.499388 8.825810 10.684654 8.971262 43 H 3.209683 6.966422 8.491391 10.557115 9.544186 41 42 43 41 H 0.000000 42 H 6.631347 0.000000 43 H 7.174262 1.778603 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): 0.3240877 0.0641934 0.0618321 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 2862.2134612141 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 = 2862.1793689935 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000010 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2102. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1867 1800. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2102. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2245 2154. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001218 -0.000000247 0.000000124 2 9 -0.000000266 -0.000001784 0.000000024 3 9 -0.000001202 0.000000759 -0.000000060 4 8 0.000000983 0.000000388 0.000000043 5 1 0.000001065 0.000000491 0.000000097 6 7 0.000000011 0.000001374 -0.000000007 7 7 0.000000737 0.000001010 0.000000049 8 7 0.000000210 0.000001320 -0.000000026 9 7 0.000000028 0.000000020 -0.000000028 10 7 -0.000000841 -0.000001028 -0.000000022 11 6 0.000000581 0.000001043 -0.000000008 12 6 -0.000000180 0.000001481 -0.000000026 13 6 0.000000234 0.000001345 -0.000000028 14 6 0.000000277 0.000000555 -0.000000022 15 6 -0.000000236 0.000000212 -0.000000040 16 6 0.000000009 -0.000000677 0.000000050 17 6 -0.000000512 -0.000001172 -0.000000020 18 6 -0.000001178 -0.000001030 -0.000000083 19 6 -0.000001266 -0.000000384 -0.000000101 20 6 -0.000000968 0.000000188 -0.000000112 21 6 0.000000007 0.000000460 0.000000031 22 6 0.000000360 0.000000092 0.000000013 23 6 0.000001126 -0.000000509 0.000000095 24 6 0.000000448 -0.000000371 0.000000052 25 6 0.000000208 -0.000000483 0.000000022 26 6 0.000000642 -0.000000732 0.000000079 27 6 0.000000389 -0.000000837 0.000000060 28 6 -0.000000353 -0.000000752 0.000000030 29 6 -0.000000802 -0.000000547 -0.000000026 30 6 -0.000000508 -0.000000379 -0.000000028 31 6 -0.000000567 -0.000000958 -0.000000101 32 1 0.000000926 0.000000833 0.000000044 33 1 -0.000000684 0.000001775 -0.000000094 34 1 0.000000523 -0.000000769 0.000000071 35 1 -0.000001547 -0.000001394 -0.000000089 36 1 -0.000000385 0.000000784 -0.000000051 37 1 0.000001515 -0.000000780 0.000000126 38 1 0.000001190 -0.000000799 0.000000110 39 1 0.000000723 -0.000001056 0.000000073 40 1 -0.000001325 -0.000000455 -0.000000102 41 1 -0.000000843 -0.000000198 -0.000000069 42 1 -0.000000326 0.000001532 -0.000000059 43 1 0.000000577 0.000001680 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001784 RMS 0.000000701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000042 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 26 55 DE= -2.23D-11 DEPred=-5.41D-11 R= 4.12D-01 Trust test= 4.12D-01 RLast= 7.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00220 0.00241 0.00324 0.00900 0.01097 Eigenvalues --- 0.01269 0.01531 0.01559 0.01654 0.01812 Eigenvalues --- 0.01861 0.01895 0.01948 0.02053 0.02099 Eigenvalues --- 0.02114 0.02152 0.02156 0.02172 0.02198 Eigenvalues --- 0.02212 0.02232 0.02242 0.02258 0.02387 Eigenvalues --- 0.02486 0.02533 0.02536 0.02620 0.02726 Eigenvalues --- 0.03067 0.03553 0.04611 0.05184 0.05511 Eigenvalues --- 0.05655 0.05818 0.06407 0.06837 0.07233 Eigenvalues --- 0.07683 0.08106 0.09237 0.10445 0.12065 Eigenvalues --- 0.12856 0.14196 0.15608 0.15851 0.15908 Eigenvalues --- 0.15980 0.16000 0.16006 0.16011 0.16102 Eigenvalues --- 0.16353 0.17367 0.18568 0.19536 0.20913 Eigenvalues --- 0.21997 0.22501 0.22868 0.22920 0.23785 Eigenvalues --- 0.24151 0.24335 0.24494 0.24898 0.25000 Eigenvalues --- 0.25147 0.25398 0.25929 0.26807 0.27745 Eigenvalues --- 0.28983 0.30022 0.30726 0.31376 0.32568 Eigenvalues --- 0.33143 0.33580 0.34308 0.34675 0.34867 Eigenvalues --- 0.34994 0.35143 0.35275 0.35307 0.35404 Eigenvalues --- 0.35426 0.35501 0.35557 0.35810 0.36035 Eigenvalues --- 0.36049 0.36305 0.36594 0.39898 0.42035 Eigenvalues --- 0.42478 0.42707 0.43887 0.45832 0.46451 Eigenvalues --- 0.46614 0.47663 0.48127 0.48764 0.49991 Eigenvalues --- 0.50542 0.50917 0.51100 0.52783 0.53608 Eigenvalues --- 0.54075 0.56724 0.57239 0.58449 0.60480 Eigenvalues --- 0.64475 0.68073 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-4.15264617D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78769 0.21231 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29372 R2 3.24114 -0.00000 -0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 0.00000 -0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 0.00000 2.55325 R5 1.84779 -0.00000 -0.00000 0.00000 0.00000 1.84779 R6 2.60220 0.00000 -0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 -0.00000 0.00000 0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 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0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 -0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.034806D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675961 5.266858 7.282238 2 9 0 -1.112111 8.030610 3.892219 3 9 0 3.895923 9.709999 3.958760 4 8 0 3.114753 5.646231 4.846707 5 1 0 3.306545 5.419899 3.914988 6 7 0 5.274099 7.430744 0.934992 7 7 0 4.410501 6.014523 2.459427 8 7 0 4.980441 7.078954 3.073786 9 7 0 2.050517 7.512678 8.466842 10 7 0 -0.484160 9.387379 15.401913 11 6 0 4.610239 6.276184 1.179765 12 6 0 5.484040 7.909618 2.148429 13 6 0 4.949457 7.185150 4.522142 14 6 0 3.544681 6.939808 5.041684 15 6 0 2.434313 8.036710 4.932848 16 6 0 1.071790 7.565201 4.585916 17 6 0 0.122047 8.444057 4.215682 18 6 0 0.362443 9.864348 4.399302 19 6 0 1.650028 10.255203 4.347610 20 6 0 2.671528 9.404773 4.441686 21 6 0 3.085499 7.562559 6.293820 22 6 0 2.306310 6.890293 7.353249 23 6 0 1.026400 5.483211 8.854804 24 6 0 1.324881 6.728194 9.334691 25 6 0 0.937753 7.281967 10.646722 26 6 0 0.400390 6.469926 11.652743 27 6 0 0.030963 7.006649 12.875474 28 6 0 0.201117 8.375251 13.112431 29 6 0 0.743926 9.195426 12.117799 30 6 0 1.108012 8.648376 10.897409 31 6 0 -0.177911 8.935551 14.378855 32 1 0 4.264339 5.609174 0.403782 33 1 0 5.980237 8.834823 2.399903 34 1 0 0.846364 6.508842 4.649421 35 1 0 -0.458759 10.489139 4.744726 36 1 0 3.720705 8.340015 6.705880 37 1 0 0.459382 4.694676 9.327257 38 1 0 0.277576 5.404647 11.490597 39 1 0 -0.383048 6.371214 13.650047 40 1 0 0.876397 10.255199 12.304026 41 1 0 1.529308 9.276664 10.121828 42 1 0 5.323221 8.167804 4.797218 43 1 0 5.598904 6.417472 4.951381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186897 0.000000 3 F 5.976223 5.282535 0.000000 4 O 2.854095 4.945977 4.232361 0.000000 5 H 3.744409 5.132333 4.330616 0.977809 0.000000 6 N 7.610291 7.063194 4.029584 4.811317 4.098188 7 N 5.594302 6.051176 4.021110 2.741114 1.921186 8 N 5.649279 6.220504 2.980227 2.945630 2.502402 9 N 2.566571 5.585485 5.343832 4.209703 5.164949 10 N 9.358095 11.606387 12.257037 11.762684 12.730270 11 C 6.846087 6.571203 4.474834 4.009961 3.148697 12 C 6.916766 6.823830 3.006790 4.244661 3.749789 13 C 4.691882 6.152577 2.793240 2.416558 2.486747 14 C 3.363177 4.919028 2.995005 1.377024 1.906902 15 C 3.710365 3.695953 2.425911 2.486927 2.940157 16 C 3.594101 2.338214 3.601278 2.814988 3.169636 17 C 4.681133 1.341161 3.988829 4.145155 4.401928 18 C 5.583329 2.407081 3.564180 5.056470 5.353076 19 C 5.787599 3.575697 2.343607 4.861804 5.129462 20 C 5.116858 4.062777 1.351119 3.806196 4.069383 21 C 2.869497 4.858671 3.274261 2.401521 3.209158 22 C 1.742964 4.996464 4.690433 2.912735 3.870938 23 C 1.715139 5.974088 7.076096 4.522459 5.441033 24 C 2.543879 6.103746 6.663486 4.951392 5.917077 25 C 3.990660 7.098290 7.705513 6.407428 7.375277 26 C 4.709115 8.059102 9.050646 7.373491 8.331935 27 C 6.084174 9.113396 10.087309 8.707560 9.671479 28 C 6.769669 9.319639 9.961066 9.179271 10.147450 29 C 6.299602 8.512452 8.761837 8.431275 9.386572 30 C 4.982639 7.374501 7.552770 7.046338 8.000675 31 C 8.201104 10.566986 11.214912 10.607691 11.575566 32 H 7.357312 6.851186 5.439702 4.589390 3.644416 33 H 7.422558 7.292130 2.745967 4.936088 4.594107 34 H 3.026959 2.593213 4.474844 2.434874 2.788849 35 H 6.186131 2.682910 4.493112 6.019481 6.368923 36 H 3.735969 5.600762 3.074772 3.328689 4.060502 37 H 2.447357 6.567929 8.110735 5.294505 6.158323 38 H 4.436750 8.158570 9.399843 7.228361 8.158721 39 H 6.782927 9.924733 11.107570 9.500474 10.454160 40 H 7.123286 8.925327 8.891470 9.047896 9.983070 41 H 4.915621 6.880246 6.616045 6.597013 7.520510 42 H 5.281413 6.500104 2.262423 3.352329 3.520837 43 H 4.705985 6.982962 3.837470 2.603224 2.706321 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193104 6.625935 6.152855 0.000000 10 N 15.693240 14.242254 13.681133 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821930 15.424070 12 C 1.321297 2.200134 1.341604 7.202012 14.610203 13 C 3.610174 2.432207 1.452574 4.906300 12.358941 14 C 4.482948 2.876429 2.439957 3.780531 11.382290 15 C 4.941096 3.756643 3.294871 3.593191 10.951854 16 C 5.568368 4.251299 4.219067 4.002781 11.078227 17 C 6.191395 5.232390 5.174111 4.760128 11.242291 18 C 6.484461 5.913631 5.553496 4.992477 11.045438 19 C 5.723410 5.400816 4.775232 4.964867 11.291833 20 C 4.792398 4.295017 3.551291 4.490830 11.405492 21 C 5.790024 4.342190 3.767399 2.407426 9.951372 22 C 7.091818 5.398526 5.049790 1.301108 8.877114 23 C 9.195611 7.255017 7.183384 2.306094 7.771034 24 C 9.308321 7.569652 7.258449 1.376635 6.866956 25 C 10.636904 8.983217 8.586845 2.458322 5.391330 26 C 11.812976 10.040191 9.744039 3.736338 4.832209 27 C 13.047814 11.342781 10.980694 4.875521 3.509434 28 C 13.225629 11.695231 11.193602 5.074033 2.595330 29 C 12.193923 10.809536 10.208903 4.227093 3.511473 30 C 10.866860 9.436267 8.869491 2.843551 4.834428 31 C 14.585140 13.101858 12.564240 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575387 16.179216 33 H 2.148496 3.228266 2.129973 7.348368 14.530864 34 H 5.852497 4.212303 4.460745 4.126788 11.210369 35 H 7.532166 6.996747 6.633725 5.386087 10.714017 36 H 6.045077 4.890408 4.045901 2.564177 9.715908 37 H 10.054734 8.032461 8.076550 3.348605 7.733898 38 H 11.852894 9.950630 9.785854 4.090258 5.633898 39 H 13.957024 12.179298 11.879613 5.838732 3.489486 40 H 12.512884 11.286688 10.589100 4.860449 3.493012 41 H 10.091028 8.812220 8.149549 2.474326 5.652045 42 H 3.932234 3.306802 2.067198 4.960436 12.152062 43 H 4.154949 2.790072 2.084566 5.113609 12.451412 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615601 1.517732 0.000000 15 C 4.681852 4.131583 2.686965 1.564595 0.000000 16 C 5.077800 5.052516 3.896768 2.591145 1.482953 17 C 5.836123 5.771493 4.998265 3.828769 2.454961 18 C 6.425271 5.926058 5.313557 4.369466 2.813819 19 C 5.884784 5.003780 4.510201 3.881146 2.424731 20 C 4.918008 3.924888 3.181534 2.682993 1.472790 21 C 5.489367 4.801845 2.599158 1.471908 1.581489 22 C 6.617940 6.182811 3.884371 2.622851 2.681230 23 C 8.507581 8.410320 6.087605 4.796176 4.887158 24 C 8.803449 8.386700 6.042101 4.837582 4.724328 25 C 10.204020 9.658346 7.322132 6.191090 5.954635 26 C 11.289094 10.874199 8.488288 7.335766 7.193653 27 C 12.581453 12.067348 9.695442 8.585974 8.361963 28 C 12.893214 12.179303 9.887170 8.853072 8.485714 29 C 11.962899 11.113520 8.911886 7.937472 7.471516 30 C 10.598372 9.810200 7.585628 6.568567 6.140781 31 C 14.290367 13.516418 11.247604 10.248094 9.841680 32 H 1.080138 3.134247 4.462508 4.878384 5.454756 33 H 3.148375 1.079562 2.878858 4.062268 4.430166 34 H 5.124393 5.452080 4.160405 2.760529 2.221777 35 H 7.493510 6.979367 6.341505 5.358496 3.797324 36 H 5.965619 4.905604 2.759031 2.181997 2.211434 37 H 9.279677 9.333735 7.032238 5.738103 5.863478 38 H 11.218057 10.984455 8.576481 7.390478 7.388053 39 H 13.433163 13.002947 10.602676 9.479149 9.311334 40 H 12.390453 11.395976 9.304447 8.417433 7.853856 41 H 9.922475 9.004656 6.886823 5.943946 5.411288 42 H 4.143976 2.666197 1.086726 2.175073 2.895060 43 H 3.901603 3.177457 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332495 0.000000 21 C 2.640448 3.725284 4.037631 3.619205 2.644906 22 C 3.104460 4.126683 4.620544 4.559297 3.864349 23 C 4.749753 5.577267 6.283844 6.593604 6.128679 24 C 4.828613 5.531297 5.926197 6.116902 5.737511 25 C 6.068901 6.585902 6.784536 7.001877 6.783417 26 C 7.182650 7.699645 8.008492 8.321952 8.109916 27 C 8.373296 8.778749 8.951079 9.268168 9.157093 28 C 8.609049 8.897366 8.840931 9.080509 9.074396 29 C 7.713261 7.962082 7.756816 7.894301 7.917208 30 C 6.403868 6.757170 6.652808 6.765762 6.685288 31 C 9.967009 10.179470 10.037237 10.281474 10.348275 32 H 5.613257 6.302835 7.021074 6.631289 5.766133 33 H 5.521181 6.145579 6.051209 4.955982 3.929539 34 H 1.082010 2.111355 3.399435 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480134 4.377471 4.349922 3.676559 2.713127 37 H 5.576314 6.348216 7.142804 7.558702 7.137745 38 H 7.278282 7.885847 8.377506 8.742641 8.450985 39 H 9.257464 9.672592 9.916351 10.283681 10.164980 40 H 8.175787 8.322895 7.931051 7.993938 8.109383 41 H 5.812466 6.128310 5.869775 5.857790 5.795265 42 H 4.299121 5.240870 5.257939 4.248733 2.947538 43 H 4.684614 5.885938 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032154 2.508934 1.400089 27 C 7.277183 5.973752 4.413338 3.780067 2.421860 28 C 7.448059 6.309129 5.212714 4.271647 2.796002 29 C 6.485981 5.518661 4.950503 3.764364 2.421356 30 C 5.126644 4.133744 3.767913 2.485200 1.399609 31 C 8.826253 7.727455 6.624512 5.707398 4.231768 32 H 6.316480 7.332819 9.050960 9.468567 10.898726 33 H 5.016049 6.466419 8.799974 8.614030 9.790200 34 H 2.971211 3.096391 4.332387 4.714748 6.047619 35 H 4.850395 5.234663 6.645130 6.196278 6.860740 36 H 1.085227 2.126334 4.476437 3.904944 4.939081 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288681 4.841544 2.741225 2.737984 2.161548 39 H 8.219744 6.866713 5.076362 4.654756 3.404988 40 H 6.946439 6.154465 5.889950 4.632262 3.404487 41 H 4.473649 3.736781 4.030950 2.675085 2.145756 42 H 2.759265 4.155368 6.491049 6.216741 7.364356 43 H 3.070924 4.102890 6.084189 6.130027 7.410168 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786153 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925188 13.244527 13.626104 12.746478 11.371691 33 H 11.060853 12.184977 12.180627 11.044750 9.796986 34 H 7.017616 8.281343 8.690361 7.937563 6.609344 35 H 8.038216 8.858703 8.655775 7.581712 6.610498 36 H 6.244452 7.311358 7.309763 6.235529 4.948754 37 H 2.926239 4.256595 5.285913 5.303285 4.303235 38 H 1.084525 2.131928 3.385363 3.870513 3.400482 39 H 2.147729 1.084041 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609023 9.726998 9.768406 8.695796 7.430428 43 H 8.481483 9.702595 9.978564 9.090952 7.778194 31 32 33 34 35 31 C 0.000000 32 H 15.036656 0.000000 33 H 13.469529 4.163366 0.000000 34 H 10.079680 5.524256 6.068540 0.000000 35 H 9.762630 8.060119 7.049513 4.189892 0.000000 36 H 8.627190 6.889809 4.887919 3.980459 5.092424 37 H 6.626446 9.743840 9.777980 5.032207 7.444352 38 H 4.584407 11.783614 11.266195 6.953018 8.479447 39 H 2.673774 14.058536 13.157754 9.085244 9.811614 40 H 2.675435 13.216637 11.232021 8.522269 7.679869 41 H 4.599264 10.741103 8.923795 6.170454 5.859670 42 H 11.075182 5.193274 2.573655 4.776636 6.230783 43 H 11.339735 4.807812 3.535398 4.763000 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585214 2.284107 0.000000 39 H 8.302916 4.712427 2.456400 0.000000 40 H 6.564850 6.320954 4.954605 4.299223 0.000000 41 H 4.165122 4.771865 4.293353 4.954500 2.479074 42 H 2.498140 7.499387 8.825808 10.684654 8.971267 43 H 3.209684 6.966420 8.491389 10.557115 9.544193 41 42 43 41 H 0.000000 42 H 6.631352 0.000000 43 H 7.174268 1.778603 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): 0.3240878 0.0641934 0.0618321 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 2862.2134986748 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 = 2862.1794064532 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2927 931. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2787 1350. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001148 -0.000000205 0.000000087 2 9 -0.000000276 -0.000001787 -0.000000001 3 9 -0.000001270 0.000000739 -0.000000040 4 8 0.000000973 0.000000352 0.000000009 5 1 0.000001081 0.000000494 0.000000151 6 7 -0.000000008 0.000001392 0.000000014 7 7 0.000000840 0.000000922 0.000000086 8 7 0.000000215 0.000001351 -0.000000055 9 7 0.000000145 -0.000000011 0.000000041 10 7 -0.000000815 -0.000001013 0.000000023 11 6 0.000000657 0.000001037 -0.000000019 12 6 -0.000000301 0.000001530 -0.000000047 13 6 0.000000233 0.000001361 -0.000000043 14 6 0.000000230 0.000000570 -0.000000072 15 6 -0.000000212 0.000000229 -0.000000053 16 6 -0.000000007 -0.000000687 0.000000013 17 6 -0.000000505 -0.000001292 0.000000009 18 6 -0.000001182 -0.000000920 -0.000000103 19 6 -0.000001175 -0.000000494 -0.000000045 20 6 -0.000000939 0.000000264 -0.000000159 21 6 -0.000000013 0.000000481 0.000000117 22 6 0.000000375 0.000000071 -0.000000022 23 6 0.000001078 -0.000000474 0.000000069 24 6 0.000000443 -0.000000398 0.000000060 25 6 0.000000208 -0.000000480 0.000000006 26 6 0.000000582 -0.000000731 0.000000081 27 6 0.000000342 -0.000000751 0.000000059 28 6 -0.000000349 -0.000000733 0.000000084 29 6 -0.000000760 -0.000000603 0.000000065 30 6 -0.000000474 -0.000000374 -0.000000008 31 6 -0.000000555 -0.000001019 -0.000000247 32 1 0.000000951 0.000000814 0.000000049 33 1 -0.000000729 0.000001784 -0.000000100 34 1 0.000000536 -0.000000756 0.000000038 35 1 -0.000001577 -0.000001387 -0.000000044 36 1 -0.000000390 0.000000782 -0.000000052 37 1 0.000001496 -0.000000765 0.000000116 38 1 0.000001140 -0.000000793 0.000000081 39 1 0.000000681 -0.000001045 0.000000039 40 1 -0.000001265 -0.000000477 -0.000000091 41 1 -0.000000797 -0.000000207 -0.000000057 42 1 -0.000000328 0.000001544 -0.000000059 43 1 0.000000576 0.000001680 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001787 RMS 0.000000700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000072 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 26 56 DE= 4.00D-11 DEPred=-5.03D-12 R=-7.95D+00 Trust test=-7.95D+00 RLast= 1.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00154 0.00221 0.00363 0.00899 0.01233 Eigenvalues --- 0.01262 0.01548 0.01587 0.01694 0.01811 Eigenvalues --- 0.01862 0.01902 0.01960 0.02053 0.02099 Eigenvalues --- 0.02120 0.02153 0.02159 0.02178 0.02199 Eigenvalues --- 0.02213 0.02232 0.02252 0.02279 0.02389 Eigenvalues --- 0.02488 0.02535 0.02556 0.02607 0.02778 Eigenvalues --- 0.03129 0.03531 0.04668 0.05120 0.05533 Eigenvalues --- 0.05755 0.05813 0.06427 0.06893 0.07217 Eigenvalues --- 0.07658 0.08096 0.09244 0.10577 0.12441 Eigenvalues --- 0.12744 0.14430 0.15697 0.15851 0.15892 Eigenvalues --- 0.15979 0.16001 0.16006 0.16011 0.16091 Eigenvalues --- 0.16409 0.17481 0.18467 0.19645 0.20953 Eigenvalues --- 0.21992 0.22378 0.22873 0.22913 0.23840 Eigenvalues --- 0.24165 0.24382 0.24511 0.24893 0.25000 Eigenvalues --- 0.25176 0.25508 0.25929 0.27047 0.27812 Eigenvalues --- 0.29483 0.29941 0.30894 0.31415 0.32548 Eigenvalues --- 0.33149 0.33584 0.34300 0.34621 0.34898 Eigenvalues --- 0.34989 0.35157 0.35266 0.35311 0.35404 Eigenvalues --- 0.35425 0.35492 0.35551 0.35807 0.36030 Eigenvalues --- 0.36120 0.36254 0.36469 0.40088 0.42136 Eigenvalues --- 0.42495 0.42739 0.44105 0.45827 0.46329 Eigenvalues --- 0.46615 0.47710 0.48084 0.48771 0.49921 Eigenvalues --- 0.50684 0.50953 0.51107 0.52807 0.53506 Eigenvalues --- 0.54092 0.56701 0.57446 0.58572 0.60574 Eigenvalues --- 0.64439 0.67548 1.28322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.11860664D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53512203D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 0.00000 0.00000 3.29373 R2 3.24114 0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55324 R5 1.84779 -0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 -0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 -0.00000 0.00000 -0.00001 -0.00001 2.95665 R22 2.78150 0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80238 0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 -0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 -0.00000 0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 0.00000 0.00000 0.00000 0.00000 2.74417 R29 2.54469 0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 -0.00000 0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 -0.00000 0.00000 -0.00000 -0.00000 2.79108 R33 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 -0.00000 0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04945 R41 2.64438 -0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 -0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 -0.00000 0.00000 0.00000 0.00000 1.55291 A2 1.86620 -0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 -0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 -0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 -0.00000 0.00000 0.00000 0.00000 2.21126 A14 2.14420 0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90441 -0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 -0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A20 1.90840 0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 0.00000 0.00000 0.00000 0.00000 1.97400 A22 2.01215 -0.00000 0.00000 0.00000 0.00000 2.01216 A23 2.00480 -0.00000 0.00000 -0.00000 -0.00000 2.00479 A24 2.11732 -0.00000 0.00000 -0.00000 -0.00000 2.11732 A25 2.10779 -0.00000 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0.00000 0.00000 0.00000 -0.00717 D96 3.13519 -0.00000 0.00000 0.00000 0.00000 3.13519 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 0.00000 0.00000 3.12396 D100 -0.01126 0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 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 0.000045 0.000004 NO Predicted change in Energy=-3.377960D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675897 5.266893 7.282209 2 9 0 -1.112129 8.030593 3.892181 3 9 0 3.895885 9.710008 3.958710 4 8 0 3.114755 5.646242 4.846715 5 1 0 3.306570 5.419897 3.915005 6 7 0 5.274144 7.430709 0.935008 7 7 0 4.410559 6.014497 2.459459 8 7 0 4.980461 7.078955 3.073806 9 7 0 2.050500 7.512692 8.466837 10 7 0 -0.484079 9.387341 15.401959 11 6 0 4.610312 6.276136 1.179794 12 6 0 5.484053 7.909613 2.148439 13 6 0 4.949449 7.185179 4.522159 14 6 0 3.544668 6.939826 5.041682 15 6 0 2.434294 8.036713 4.932820 16 6 0 1.071776 7.565196 4.585877 17 6 0 0.122025 8.444046 4.215653 18 6 0 0.362410 9.864340 4.399285 19 6 0 1.649992 10.255198 4.347592 20 6 0 2.671500 9.404778 4.441656 21 6 0 3.085464 7.562584 6.293808 22 6 0 2.306273 6.890317 7.353235 23 6 0 1.026347 5.483239 8.854780 24 6 0 1.324855 6.728210 9.334682 25 6 0 0.937748 7.281972 10.646723 26 6 0 0.400367 6.469929 11.652733 27 6 0 0.030962 7.006641 12.875475 28 6 0 0.201156 8.375235 13.112455 29 6 0 0.743983 9.195411 12.117835 30 6 0 1.108048 8.648372 10.897433 31 6 0 -0.177850 8.935523 14.378890 32 1 0 4.264442 5.609101 0.403820 33 1 0 5.980222 8.834835 2.399904 34 1 0 0.846361 6.508833 4.649367 35 1 0 -0.458794 10.489121 4.744722 36 1 0 3.720657 8.340049 6.705871 37 1 0 0.459320 4.694709 9.327228 38 1 0 0.277522 5.404656 11.490569 39 1 0 -0.383064 6.371204 13.650038 40 1 0 0.876485 10.255177 12.304079 41 1 0 1.529358 9.276662 10.121862 42 1 0 5.323194 8.167844 4.797223 43 1 0 5.598901 6.417519 4.951424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186850 0.000000 3 F 5.976225 5.282524 0.000000 4 O 2.854094 4.945989 4.232365 0.000000 5 H 3.744405 5.132364 4.330619 0.977808 0.000000 6 N 7.610285 7.063229 4.029587 4.811312 4.098182 7 N 5.594301 6.051233 4.021125 2.741115 1.921186 8 N 5.649281 6.220531 2.980235 2.945629 2.502399 9 N 2.566571 5.585510 5.343862 4.209699 5.164948 10 N 9.358094 11.606473 12.257086 11.762679 12.730269 11 C 6.846081 6.571262 4.474847 4.009958 3.148693 12 C 6.916763 6.823847 3.006789 4.244657 3.749783 13 C 4.691891 6.152587 2.793248 2.416561 2.486747 14 C 3.363179 4.919033 2.995011 1.377025 1.906903 15 C 3.710350 3.695955 2.425913 2.486924 2.940160 16 C 3.594073 2.338215 3.601271 2.814992 3.169651 17 C 4.681088 1.341160 3.988823 4.145163 4.401954 18 C 5.583280 2.407082 3.564179 5.056475 5.353100 19 C 5.787559 3.575693 2.343607 4.861803 5.129476 20 C 5.116841 4.062776 1.351119 3.806198 4.069393 21 C 2.869497 4.858666 3.274278 2.401521 3.209159 22 C 1.742964 4.996458 4.690450 2.912732 3.870937 23 C 1.715138 5.974067 7.076110 4.522456 5.441030 24 C 2.543879 6.103762 6.663512 4.951388 5.917075 25 C 3.990660 7.098329 7.705548 6.407423 7.375275 26 C 4.709114 8.059125 9.050677 7.373483 8.331928 27 C 6.084173 9.113436 10.087345 8.707552 9.671473 28 C 6.769669 9.319708 9.961109 9.179266 10.147448 29 C 6.299603 8.512540 8.761885 8.431272 9.386575 30 C 4.982640 7.374577 7.552814 7.046336 8.000679 31 C 8.201103 10.567064 11.214959 10.607685 11.575565 32 H 7.357303 6.851262 5.439717 4.589387 3.644412 33 H 7.422556 7.292128 2.745954 4.936083 4.594100 34 H 3.026946 2.593215 4.474833 2.434876 2.788853 35 H 6.186066 2.682915 4.493113 6.019480 6.368944 36 H 3.735974 5.600753 3.074799 3.328689 4.060504 37 H 2.447357 6.567900 8.110746 5.294502 6.158319 38 H 4.436747 8.158565 9.399868 7.228351 8.158710 39 H 6.782925 9.924761 11.107604 9.500464 10.454151 40 H 7.123287 8.925435 8.891522 9.047895 9.983076 41 H 4.915623 6.880339 6.616093 6.597015 7.520518 42 H 5.281424 6.500101 2.262429 3.352331 3.520836 43 H 4.706003 6.982974 3.837477 2.603231 2.706325 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193110 6.625939 6.152853 0.000000 10 N 15.693253 14.242257 13.681126 7.618025 0.000000 11 C 1.354117 1.321324 2.090169 7.821938 15.424084 12 C 1.321297 2.200134 1.341603 7.202013 14.610204 13 C 3.610174 2.432207 1.452574 4.906288 12.358916 14 C 4.482948 2.876435 2.439958 3.780530 11.382288 15 C 4.941102 3.756661 3.294875 3.593212 10.951893 16 C 5.568378 4.251329 4.219077 4.002813 11.078290 17 C 6.191430 5.232442 5.174137 4.760148 11.242358 18 C 6.484513 5.913690 5.553527 4.992482 11.045493 19 C 5.723455 5.400863 4.775256 4.964869 11.291876 20 C 4.792419 4.295049 3.551305 4.490848 11.405535 21 C 5.790030 4.342198 3.767403 2.407425 9.951371 22 C 7.091820 5.398530 5.049790 1.301108 8.877114 23 C 9.195608 7.255016 7.183383 2.306094 7.771033 24 C 9.308324 7.569653 7.258446 1.376636 6.866955 25 C 10.636910 8.983218 8.586840 2.458323 5.391330 26 C 11.812977 10.040187 9.744033 3.736338 4.832208 27 C 13.047817 11.342778 10.980688 4.875521 3.509433 28 C 13.225639 11.695233 11.193595 5.074033 2.595329 29 C 12.193939 10.809543 10.208898 4.227092 3.511473 30 C 10.866875 9.436275 8.869487 2.843550 4.834428 31 C 14.585151 13.101860 12.564233 6.476291 1.159563 32 H 2.149399 2.100321 3.130811 8.575398 16.179238 33 H 2.148496 3.228266 2.129972 7.348365 14.530860 34 H 5.852485 4.212312 4.460742 4.126835 11.210447 35 H 7.532223 6.996806 6.633754 5.386078 10.714069 36 H 6.045087 4.890416 4.045907 2.564166 9.715893 37 H 10.054729 8.032458 8.076549 3.348605 7.733896 38 H 11.852890 9.950621 9.785848 4.090259 5.633896 39 H 13.957025 12.179291 11.879605 5.838733 3.489485 40 H 12.512904 11.286700 10.589096 4.860448 3.493013 41 H 10.091047 8.812234 8.149548 2.474325 5.652044 42 H 3.932235 3.306803 2.067199 4.960426 12.152038 43 H 4.154951 2.790067 2.084566 5.113579 12.451352 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538730 0.000000 14 C 4.060820 3.615599 1.517733 0.000000 15 C 4.681868 4.131581 2.686961 1.564590 0.000000 16 C 5.077826 5.052516 3.896771 2.591147 1.482955 17 C 5.836180 5.771511 4.998272 3.828771 2.454962 18 C 6.425340 5.926086 5.313561 4.369465 2.813820 19 C 5.884842 5.003805 4.510200 3.881140 2.424726 20 C 4.918042 3.924897 3.181534 2.682991 1.472790 21 C 5.489376 4.801848 2.599157 1.471909 1.581489 22 C 6.617944 6.182810 3.884368 2.622851 2.681235 23 C 8.507579 8.410318 6.087605 4.796176 4.887158 24 C 8.803453 8.386699 6.042092 4.837582 4.724343 25 C 10.204027 9.658346 7.322118 6.191089 5.954660 26 C 11.289094 10.874197 8.488276 7.335764 7.193671 27 C 12.581456 12.067347 9.695426 8.585972 8.361987 28 C 12.893225 12.179304 9.887149 8.853070 8.485749 29 C 11.962918 11.113523 8.911862 7.937471 7.471557 30 C 10.598390 9.810203 7.585606 6.568567 6.140819 31 C 14.290380 13.516418 11.247579 10.248092 9.841717 32 H 1.080138 3.134247 4.462507 4.878388 5.454777 33 H 3.148375 1.079562 2.878858 4.062262 4.430155 34 H 5.124393 5.452065 4.160404 2.760531 2.221778 35 H 7.493583 6.979397 6.341504 5.358488 3.797321 36 H 5.965630 4.905611 2.759031 2.181999 2.211436 37 H 9.279673 9.333733 7.032240 5.738103 5.863475 38 H 11.218049 10.984451 8.576475 7.390476 7.388062 39 H 13.433162 13.002944 10.602662 9.479146 9.311354 40 H 12.390477 11.395980 9.304418 8.417432 7.853904 41 H 9.922500 9.004660 6.886799 5.943947 5.411334 42 H 4.143977 2.666198 1.086727 2.175072 2.895051 43 H 3.901600 3.177461 1.093324 2.121515 3.554838 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413313 1.452151 0.000000 19 C 2.761744 2.373261 1.346593 0.000000 20 C 2.442126 2.733845 2.354759 1.332494 0.000000 21 C 2.640450 3.725276 4.037614 3.619186 2.644903 22 C 3.104466 4.126673 4.620523 4.559278 3.864349 23 C 4.749751 5.577246 6.283812 6.593578 6.128675 24 C 4.828637 5.531306 5.926192 6.116897 5.737523 25 C 6.068940 6.585931 6.784550 7.001887 6.783440 26 C 7.182677 7.699661 8.008494 8.321954 8.109933 27 C 8.373333 8.778778 8.951095 9.268181 9.157118 28 C 8.609104 8.897420 8.840971 9.080540 9.074432 29 C 7.713328 7.962152 7.756873 7.894344 7.917252 30 C 6.403930 6.757232 6.652855 6.765797 6.685327 31 C 9.967068 10.179532 10.037285 10.281512 10.348314 32 H 5.613291 6.302904 7.021158 6.631358 5.766173 33 H 5.521170 6.145579 6.051217 4.955987 3.929533 34 H 1.082010 2.111355 3.399438 3.843455 3.429399 35 H 3.304121 2.190799 1.088143 2.158568 3.326618 36 H 3.480135 4.377460 4.349899 3.676537 2.713125 37 H 5.576307 6.348188 7.142765 7.558672 7.137738 38 H 7.278292 7.885840 8.377488 8.742629 8.450993 39 H 9.257494 9.672612 9.916358 10.283688 10.165001 40 H 8.175865 8.322983 7.931128 7.993997 8.109436 41 H 5.812540 6.128388 5.869839 5.857839 5.795312 42 H 4.299117 5.240865 5.257930 4.248720 2.947527 43 H 4.684619 5.885945 6.293352 5.539519 4.213462 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092760 4.721747 3.032153 2.508934 1.400089 27 C 7.277183 5.973752 4.413336 3.780067 2.421860 28 C 7.448059 6.309130 5.212713 4.271646 2.796001 29 C 6.485981 5.518661 4.950503 3.764364 2.421356 30 C 5.126644 4.133745 3.767914 2.485200 1.399609 31 C 8.826252 7.727455 6.624511 5.707398 4.231767 32 H 6.316490 7.332824 9.050957 9.468573 10.898737 33 H 5.016048 6.466416 8.799972 8.614027 9.790197 34 H 2.971223 3.096413 4.332406 4.714792 6.047676 35 H 4.850367 5.234628 6.645080 6.196257 6.860741 36 H 1.085227 2.126331 4.476436 3.904938 4.939072 37 H 4.931833 3.482612 1.080049 2.210053 2.943449 38 H 6.288682 4.841545 2.741222 2.737984 2.161548 39 H 8.219744 6.866713 5.076360 4.654755 3.404988 40 H 6.946438 6.154464 5.889951 4.632262 3.404487 41 H 4.473648 3.736781 4.030952 2.675085 2.145756 42 H 2.759265 4.155368 6.491053 6.216735 7.364344 43 H 3.070918 4.102881 6.084186 6.130004 7.410132 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720943 2.454474 1.435766 2.455542 3.722436 32 H 11.925190 13.244533 13.626122 12.746505 11.371716 33 H 11.060851 12.184974 12.180624 11.044745 9.796982 34 H 7.017661 8.281398 8.690432 7.937645 6.609421 35 H 8.038202 8.858707 8.655808 7.581765 6.610538 36 H 6.244448 7.311351 7.309750 6.235510 4.948736 37 H 2.926236 4.256593 5.285912 5.303286 4.303237 38 H 1.084525 2.131927 3.385363 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405000 3.871142 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870474 3.394162 2.146468 1.083403 42 H 8.609016 9.726987 9.768386 8.695771 7.430406 43 H 8.481453 9.702557 9.978513 9.090894 7.778142 31 32 33 34 35 31 C 0.000000 32 H 15.036676 0.000000 33 H 13.469525 4.163366 0.000000 34 H 10.079755 5.524261 6.068517 0.000000 35 H 9.762674 8.060210 7.049523 4.189895 0.000000 36 H 8.627176 6.889820 4.887924 3.980470 5.092390 37 H 6.626445 9.743833 9.777977 5.032220 7.444294 38 H 4.584406 11.783605 11.266194 6.953045 8.479411 39 H 2.673774 14.058536 13.157751 9.085291 9.811608 40 H 2.675435 13.216673 11.232016 8.522360 7.679947 41 H 4.599263 10.741137 8.923791 6.170540 5.859730 42 H 11.075159 5.193275 2.573656 4.776632 6.230768 43 H 11.339678 4.807809 3.535404 4.763005 7.301804 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585215 2.284102 0.000000 39 H 8.302912 4.712424 2.456399 0.000000 40 H 6.564828 6.320955 4.954605 4.299223 0.000000 41 H 4.165097 4.771867 4.293353 4.954500 2.479074 42 H 2.498142 7.499392 8.825809 10.684645 8.971235 43 H 3.209674 6.966422 8.491372 10.557081 9.544127 41 42 43 41 H 0.000000 42 H 6.631323 0.000000 43 H 7.174211 1.778603 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): 0.3240859 0.0641932 0.0618320 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 2862.2120698659 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 = 2862.1779776821 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000039 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3299. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2451 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3299. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2495 1722. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 4 cycles NFock= 4 Conv=0.93D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001147 -0.000000162 -0.000000031 2 9 -0.000000406 -0.000001931 0.000000034 3 9 -0.000000975 0.000000890 -0.000000073 4 8 0.000001021 0.000000933 0.000000685 5 1 0.000001234 0.000000254 -0.000000639 6 7 0.000000166 0.000001052 0.000000043 7 7 0.000000686 0.000000938 0.000000274 8 7 0.000000058 0.000000789 -0.000000207 9 7 -0.000000169 -0.000000121 -0.000000045 10 7 -0.000000799 -0.000001059 -0.000000298 11 6 0.000000535 0.000001563 0.000000112 12 6 -0.000000258 0.000001716 0.000000040 13 6 -0.000000057 0.000001258 0.000000133 14 6 0.000000826 0.000000276 -0.000000082 15 6 -0.000001041 0.000000465 0.000000281 16 6 0.000000167 -0.000000829 -0.000000039 17 6 -0.000000182 -0.000000161 -0.000000042 18 6 -0.000001301 -0.000002042 0.000000049 19 6 -0.000001679 0.000000340 -0.000000206 20 6 -0.000000831 -0.000000204 -0.000000142 21 6 0.000000128 0.000000204 -0.000000264 22 6 0.000000311 -0.000000141 0.000000235 23 6 0.000001374 -0.000000473 0.000000167 24 6 0.000000437 -0.000000066 -0.000000068 25 6 0.000000233 -0.000000371 0.000000071 26 6 0.000000678 -0.000000546 0.000000019 27 6 0.000000450 -0.000000875 -0.000000105 28 6 -0.000000309 -0.000000733 -0.000000160 29 6 -0.000000816 -0.000000703 -0.000000071 30 6 -0.000000496 -0.000000608 -0.000000150 31 6 -0.000000728 -0.000000783 0.000000646 32 1 0.000000926 0.000000803 -0.000000017 33 1 -0.000000597 0.000001930 -0.000000192 34 1 0.000000437 -0.000000856 0.000000180 35 1 -0.000001411 -0.000001368 -0.000000178 36 1 -0.000000270 0.000000890 -0.000000077 37 1 0.000001455 -0.000000910 0.000000150 38 1 0.000001179 -0.000000912 0.000000075 39 1 0.000000662 -0.000001071 0.000000207 40 1 -0.000001340 -0.000000342 -0.000000037 41 1 -0.000000821 -0.000000184 -0.000000136 42 1 -0.000000303 0.000001568 -0.000000104 43 1 0.000000680 0.000001578 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002042 RMS 0.000000743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000756 RMS 0.000000136 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 22 26 57 DE= 2.64D-11 DEPred=-3.38D-11 R=-7.81D-01 Trust test=-7.81D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00197 0.00240 0.00340 0.00898 0.01206 Eigenvalues --- 0.01305 0.01549 0.01604 0.01690 0.01810 Eigenvalues --- 0.01862 0.01896 0.01955 0.02038 0.02099 Eigenvalues --- 0.02117 0.02152 0.02160 0.02169 0.02200 Eigenvalues --- 0.02211 0.02232 0.02250 0.02260 0.02386 Eigenvalues --- 0.02486 0.02541 0.02551 0.02608 0.02760 Eigenvalues --- 0.02976 0.03558 0.04681 0.05180 0.05513 Eigenvalues --- 0.05707 0.05810 0.06403 0.06875 0.07288 Eigenvalues --- 0.07750 0.08063 0.09234 0.10624 0.12553 Eigenvalues --- 0.12862 0.14257 0.15712 0.15848 0.15889 Eigenvalues --- 0.15989 0.16003 0.16009 0.16015 0.16088 Eigenvalues --- 0.16367 0.17557 0.18574 0.19661 0.20946 Eigenvalues --- 0.21991 0.22502 0.22858 0.22925 0.23826 Eigenvalues --- 0.24198 0.24419 0.24502 0.24896 0.24995 Eigenvalues --- 0.25216 0.25462 0.25925 0.26958 0.27639 Eigenvalues --- 0.29434 0.29997 0.30774 0.31370 0.32568 Eigenvalues --- 0.32937 0.33333 0.34297 0.34723 0.34851 Eigenvalues --- 0.34968 0.35176 0.35260 0.35313 0.35403 Eigenvalues --- 0.35426 0.35500 0.35578 0.35815 0.36028 Eigenvalues --- 0.36118 0.36307 0.36414 0.40195 0.42299 Eigenvalues --- 0.42502 0.43208 0.43622 0.45834 0.46403 Eigenvalues --- 0.46623 0.47666 0.48151 0.48841 0.49911 Eigenvalues --- 0.50723 0.50845 0.51044 0.52843 0.53597 Eigenvalues --- 0.54037 0.56690 0.57454 0.58492 0.60428 Eigenvalues --- 0.64371 0.67867 1.28358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-2.24791146D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97055512D-03 Quartic linear search produced a step of -0.66098. Iteration 1 RMS(Cart)= 0.00003043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 -0.00000 -0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55324 0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 -0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 -0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86810 -0.00000 -0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 0.00000 -0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95665 0.00000 0.00001 0.00000 0.00001 2.95666 R22 2.78150 0.00000 -0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 -0.00000 -0.00000 -0.00000 -0.00000 2.80238 R24 2.78317 0.00000 -0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 -0.00000 -0.00000 0.00000 -0.00000 2.98858 R26 2.54340 0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74417 -0.00000 -0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54469 R30 2.05629 -0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79108 0.00000 0.00000 0.00000 0.00000 2.79109 R33 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 -0.00000 -0.00000 0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 -0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04945 0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 0.00000 -0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 -0.00000 -0.00000 0.00000 -0.00000 1.55291 A2 1.86620 0.00000 -0.00000 0.00000 0.00000 1.86620 A3 1.79354 0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 -0.00000 -0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 -0.00000 -0.00000 0.00000 -0.00000 2.27901 A8 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 -0.00000 -0.00000 0.00000 -0.00000 2.15754 A11 2.12359 -0.00000 -0.00000 -0.00000 -0.00000 2.12358 A12 1.92772 -0.00000 -0.00000 -0.00000 -0.00000 1.92772 A13 2.21126 -0.00000 -0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 -0.00000 -0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 -0.00000 -0.00000 0.00000 0.00000 1.88721 A17 1.90441 0.00000 -0.00000 -0.00000 -0.00000 1.90440 A18 1.95828 0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 0.00000 -0.00000 0.00000 -0.00000 1.87749 A20 1.90840 -0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 -0.00000 -0.00000 -0.00000 -0.00000 1.97400 A22 2.01216 -0.00000 -0.00000 -0.00000 -0.00000 2.01215 A23 2.00479 0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11732 0.00000 0.00000 -0.00000 0.00000 2.11732 A25 2.10779 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0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000001 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=-4.760351D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675939 5.266868 7.282229 2 9 0 -1.112112 8.030598 3.892200 3 9 0 3.895914 9.710005 3.958759 4 8 0 3.114756 5.646234 4.846708 5 1 0 3.306560 5.419897 3.914994 6 7 0 5.274099 7.430741 0.934996 7 7 0 4.410527 6.014512 2.459438 8 7 0 4.980447 7.078956 3.073792 9 7 0 2.050515 7.512679 8.466842 10 7 0 -0.484133 9.387371 15.401927 11 6 0 4.610261 6.276170 1.179775 12 6 0 5.484030 7.909625 2.148431 13 6 0 4.949456 7.185160 4.522147 14 6 0 3.544680 6.939812 5.041684 15 6 0 2.434308 8.036710 4.932843 16 6 0 1.071788 7.565197 4.585905 17 6 0 0.122043 8.444049 4.215669 18 6 0 0.362432 9.864341 4.399291 19 6 0 1.650017 10.255201 4.347605 20 6 0 2.671519 9.404775 4.441682 21 6 0 3.085491 7.562564 6.293818 22 6 0 2.306301 6.890298 7.353246 23 6 0 1.026380 5.483219 8.854796 24 6 0 1.324873 6.728198 9.334689 25 6 0 0.937752 7.281968 10.646723 26 6 0 0.400375 6.469929 11.652738 27 6 0 0.030955 7.006649 12.875472 28 6 0 0.201130 8.375247 13.112439 29 6 0 0.743952 9.195420 12.117813 30 6 0 1.108032 8.648373 10.897419 31 6 0 -0.177891 8.935544 14.378865 32 1 0 4.264374 5.609149 0.403795 33 1 0 5.980210 8.834840 2.399901 34 1 0 0.846366 6.508836 4.649406 35 1 0 -0.458773 10.489129 4.744713 36 1 0 3.720693 8.340022 6.705879 37 1 0 0.459356 4.694688 9.327246 38 1 0 0.277545 5.404652 11.490584 39 1 0 -0.383067 6.371216 13.650040 40 1 0 0.876440 10.255190 12.304046 41 1 0 1.529338 9.276660 10.121843 42 1 0 5.323214 8.167816 4.797220 43 1 0 5.598906 6.417486 4.951392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186880 0.000000 3 F 5.976221 5.282534 0.000000 4 O 2.854098 4.945977 4.232363 0.000000 5 H 3.744411 5.132343 4.330622 0.977809 0.000000 6 N 7.610287 7.063184 4.029588 4.811311 4.098181 7 N 5.594305 6.051194 4.021127 2.741114 1.921185 8 N 5.649282 6.220506 2.980235 2.945628 2.502398 9 N 2.566571 5.585500 5.343833 4.209703 5.164951 10 N 9.358095 11.606421 12.257038 11.762684 12.730272 11 C 6.846085 6.571211 4.474849 4.009957 3.148692 12 C 6.916763 6.823815 3.006787 4.244655 3.749783 13 C 4.691888 6.152577 2.793242 2.416559 2.486744 14 C 3.363179 4.919028 2.995006 1.377024 1.906902 15 C 3.710359 3.695953 2.425912 2.486927 2.940162 16 C 3.594090 2.338214 3.601277 2.814987 3.169643 17 C 4.681117 1.341161 3.988828 4.145155 4.401937 18 C 5.583314 2.407081 3.564180 5.056471 5.353085 19 C 5.787586 3.575697 2.343607 4.861804 5.129469 20 C 5.116851 4.062777 1.351119 3.806197 4.069390 21 C 2.869497 4.858672 3.274262 2.401521 3.209159 22 C 1.742964 4.996466 4.690433 2.912735 3.870940 23 C 1.715139 5.974081 7.076095 4.522461 5.441036 24 C 2.543879 6.103755 6.663486 4.951393 5.917079 25 C 3.990660 7.098308 7.705514 6.407428 7.375279 26 C 4.709115 8.059110 9.050647 7.373491 8.331936 27 C 6.084174 9.113411 10.087309 8.707560 9.671481 28 C 6.769670 9.319667 9.961067 9.179271 10.147452 29 C 6.299603 8.512491 8.761839 8.431275 9.386574 30 C 4.982639 7.374536 7.552771 7.046338 8.000678 31 C 8.201105 10.567017 11.214914 10.607690 11.575568 32 H 7.357310 6.851203 5.439720 4.589387 3.644412 33 H 7.422554 7.292105 2.745950 4.936082 4.594100 34 H 3.026951 2.593214 4.474843 2.434872 2.788854 35 H 6.186113 2.682910 4.493112 6.019481 6.368932 36 H 3.735971 5.600763 3.074772 3.328689 4.060503 37 H 2.447357 6.567918 8.110733 5.294507 6.158326 38 H 4.436749 8.158565 9.399843 7.228362 8.158722 39 H 6.782927 9.924742 11.107570 9.500474 10.454161 40 H 7.123286 8.925374 8.891472 9.047896 9.983073 41 H 4.915621 6.880290 6.616047 6.597014 7.520513 42 H 5.281420 6.500101 2.262421 3.352329 3.520835 43 H 4.705996 6.982963 3.837471 2.603226 2.706318 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193102 6.625939 6.152854 0.000000 10 N 15.693238 14.242257 13.681130 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821931 15.424073 12 C 1.321297 2.200134 1.341604 7.202008 14.610197 13 C 3.610174 2.432207 1.452574 4.906297 12.358933 14 C 4.482944 2.876433 2.439957 3.780531 11.382289 15 C 4.941092 3.756655 3.294873 3.593196 10.951863 16 C 5.568359 4.251312 4.219067 4.002792 11.078246 17 C 6.191388 5.232408 5.174114 4.760140 11.242316 18 C 6.484460 5.913652 5.553502 4.992486 11.045459 19 C 5.723412 5.400836 4.775238 4.964871 11.291844 20 C 4.792398 4.295035 3.551296 4.490834 11.405499 21 C 5.790022 4.342195 3.767400 2.407425 9.951371 22 C 7.091815 5.398530 5.049790 1.301108 8.877114 23 C 9.195607 7.255020 7.183385 2.306094 7.771034 24 C 9.308318 7.569655 7.258449 1.376635 6.866956 25 C 10.636901 8.983220 8.586843 2.458322 5.391330 26 C 11.812973 10.040193 9.744039 3.736338 4.832209 27 C 13.047811 11.342784 10.980694 4.875521 3.509434 28 C 13.225627 11.695234 11.193599 5.074033 2.595330 29 C 12.193921 10.809539 10.208899 4.227092 3.511473 30 C 10.866858 9.436271 8.869488 2.843550 4.834428 31 C 14.585138 13.101860 12.564237 6.476292 1.159563 32 H 2.149399 2.100321 3.130811 8.575391 16.179222 33 H 2.148496 3.228267 2.129973 7.348360 14.530853 34 H 5.852484 4.212310 4.460742 4.126802 11.210392 35 H 7.532165 6.996768 6.633730 5.386096 10.714043 36 H 6.045077 4.890412 4.045902 2.564173 9.715902 37 H 10.054730 8.032463 8.076552 3.348605 7.733899 38 H 11.852891 9.950631 9.785856 4.090259 5.633898 39 H 13.957022 12.179300 11.879613 5.838733 3.489487 40 H 12.512882 11.286692 10.589095 4.860448 3.493012 41 H 10.091026 8.812225 8.149545 2.474324 5.652044 42 H 3.932234 3.306802 2.067198 4.960433 12.152053 43 H 4.154951 2.790066 2.084566 5.113601 12.451395 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480340 2.538730 0.000000 14 C 4.060817 3.615596 1.517732 0.000000 15 C 4.681858 4.131574 2.686965 1.564595 0.000000 16 C 5.077805 5.052503 3.896768 2.591145 1.482953 17 C 5.836134 5.771481 4.998265 3.828769 2.454961 18 C 6.425287 5.926049 5.313558 4.369466 2.813820 19 C 5.884801 5.003774 4.510202 3.881146 2.424730 20 C 4.918021 3.924881 3.181535 2.682993 1.472789 21 C 5.489369 4.801841 2.599157 1.471908 1.581489 22 C 6.617940 6.182807 3.884371 2.622852 2.681231 23 C 8.507580 8.410316 6.087608 4.796177 4.887156 24 C 8.803450 8.386696 6.042100 4.837583 4.724331 25 C 10.204022 9.658342 7.322129 6.191090 5.954640 26 C 11.289094 10.874196 8.488287 7.335767 7.193656 27 C 12.581454 12.067345 9.695440 8.585974 8.361967 28 C 12.893216 12.179298 9.887164 8.853071 8.485722 29 C 11.962903 11.113514 8.911877 7.937470 7.471526 30 C 10.598376 9.810194 7.585620 6.568566 6.140791 31 C 14.290369 13.516412 11.247596 10.248094 9.841688 32 H 1.080138 3.134247 4.462507 4.878385 5.454765 33 H 3.148375 1.079562 2.878859 4.062261 4.430150 34 H 5.124391 5.452065 4.160403 2.760528 2.221777 35 H 7.493525 6.979358 6.341506 5.358496 3.797324 36 H 5.965622 4.905602 2.759031 2.181997 2.211435 37 H 9.279676 9.333732 7.032242 5.738105 5.863474 38 H 11.218055 10.984453 8.576484 7.390480 7.388053 39 H 13.433163 13.002944 10.602676 9.479150 9.311337 40 H 12.390458 11.395968 9.304435 8.417430 7.853868 41 H 9.922480 9.004648 6.886812 5.943944 5.411300 42 H 4.143976 2.666197 1.086726 2.175073 2.895058 43 H 3.901600 3.177462 1.093324 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640449 3.725284 4.037630 3.619202 2.644905 22 C 3.104463 4.126684 4.620542 4.559294 3.864348 23 C 4.749750 5.577260 6.283835 6.593595 6.128675 24 C 4.828620 5.531302 5.926199 6.116901 5.737511 25 C 6.068913 6.585914 6.784545 7.001880 6.783420 26 C 7.182656 7.699650 8.008494 8.321950 8.109917 27 C 8.373305 8.778758 8.951085 9.268169 9.157096 28 C 8.609066 8.897387 8.840948 9.080518 9.074402 29 C 7.713284 7.962110 7.756841 7.894315 7.917217 30 C 6.403889 6.757196 6.652831 6.765775 6.685295 31 C 9.967027 10.179493 10.037256 10.281484 10.348281 32 H 5.613267 6.302852 7.021096 6.631311 5.766150 33 H 5.521160 6.145556 6.051187 4.955961 3.929521 34 H 1.082010 2.111355 3.399436 3.843460 3.429401 35 H 3.304122 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377471 4.349921 3.676557 2.713126 37 H 5.576309 6.348205 7.142790 7.558691 7.137739 38 H 7.278281 7.885842 8.377498 8.742634 8.450983 39 H 9.257470 9.672597 9.916353 10.283680 10.164981 40 H 8.175814 8.322932 7.931086 7.993959 8.109395 41 H 5.812493 6.128345 5.869807 5.857810 5.795276 42 H 4.299119 5.240867 5.257937 4.248730 2.947535 43 H 4.684614 5.885938 6.293352 5.539525 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092760 4.721747 3.032154 2.508934 1.400089 27 C 7.277183 5.973752 4.413337 3.780067 2.421860 28 C 7.448058 6.309130 5.212714 4.271647 2.796002 29 C 6.485980 5.518661 4.950503 3.764364 2.421356 30 C 5.126643 4.133744 3.767914 2.485200 1.399609 31 C 8.826252 7.727455 6.624512 5.707398 4.231768 32 H 6.316484 7.332821 9.050960 9.468569 10.898729 33 H 5.016042 6.466412 8.799970 8.614023 9.790193 34 H 2.971214 3.096397 4.332389 4.714760 6.047635 35 H 4.850394 5.234661 6.645118 6.196279 6.860750 36 H 1.085227 2.126333 4.476437 3.904942 4.939078 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288682 4.841545 2.741224 2.737984 2.161548 39 H 8.219745 6.866714 5.076361 4.654756 3.404988 40 H 6.946437 6.154464 5.889950 4.632262 3.404487 41 H 4.473646 3.736780 4.030951 2.675085 2.145756 42 H 2.759265 4.155369 6.491053 6.216740 7.364353 43 H 3.070922 4.102889 6.084193 6.130023 7.410160 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455542 3.722436 32 H 11.925189 13.244530 13.626110 12.746486 11.371698 33 H 11.060848 12.184971 12.180618 11.044738 9.796975 34 H 7.017626 8.281357 8.690382 7.937589 6.609368 35 H 8.038216 8.858710 8.655796 7.581743 6.610526 36 H 6.244452 7.311356 7.309759 6.235521 4.948746 37 H 2.926238 4.256595 5.285913 5.303286 4.303237 38 H 1.084525 2.131928 3.385363 3.870513 3.400482 39 H 2.147729 1.084041 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609024 9.726997 9.768400 8.695786 7.430419 43 H 8.481480 9.702589 9.978551 9.090934 7.778177 31 32 33 34 35 31 C 0.000000 32 H 15.036662 0.000000 33 H 13.469519 4.163366 0.000000 34 H 10.079702 5.524258 6.068519 0.000000 35 H 9.762654 8.060142 7.049491 4.189893 0.000000 36 H 8.627185 6.889812 4.887915 3.980462 5.092423 37 H 6.626447 9.743838 9.777976 5.032206 7.444335 38 H 4.584407 11.783612 11.266193 6.953021 8.479437 39 H 2.673774 14.058536 13.157750 9.085254 9.811615 40 H 2.675435 13.216647 11.232006 8.522299 7.679911 41 H 4.599264 10.741113 8.923781 6.170483 5.859710 42 H 11.075175 5.193275 2.573656 4.776634 6.230781 43 H 11.339720 4.807808 3.535407 4.763000 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549446 0.000000 38 H 6.585216 2.284105 0.000000 39 H 8.302916 4.712427 2.456400 0.000000 40 H 6.564840 6.320956 4.954605 4.299223 0.000000 41 H 4.165110 4.771867 4.293353 4.954500 2.479074 42 H 2.498141 7.499392 8.825814 10.684655 8.971253 43 H 3.209681 6.966427 8.491393 10.557112 9.544170 41 42 43 41 H 0.000000 42 H 6.631338 0.000000 43 H 7.174247 1.778603 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): 0.3240872 0.0641934 0.0618321 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 2862.2131763205 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 = 2862.1790841098 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000008 0.000005 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000030 -0.000010 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 799. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2292 1539. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 799. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1272 227. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.33D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001158 -0.000000274 0.000000049 2 9 -0.000000281 -0.000001814 0.000000034 3 9 -0.000000982 0.000000819 -0.000000224 4 8 0.000001030 0.000000492 0.000000168 5 1 0.000001049 0.000000432 -0.000000043 6 7 0.000000055 0.000001281 -0.000000114 7 7 0.000000679 0.000001054 -0.000000027 8 7 0.000000081 0.000001315 0.000000060 9 7 -0.000000010 0.000000014 0.000000025 10 7 -0.000000816 -0.000001073 -0.000000086 11 6 0.000000596 0.000001049 -0.000000004 12 6 -0.000000075 0.000001452 -0.000000008 13 6 0.000000086 0.000001309 0.000000105 14 6 0.000000401 0.000000699 0.000000079 15 6 -0.000000340 -0.000000126 0.000000077 16 6 0.000000055 -0.000000614 0.000000015 17 6 -0.000000450 -0.000000946 -0.000000052 18 6 -0.000001139 -0.000001068 -0.000000029 19 6 -0.000001720 -0.000000243 -0.000000165 20 6 -0.000000951 0.000000099 0.000000066 21 6 0.000000040 0.000000408 -0.000000184 22 6 0.000000333 0.000000094 0.000000049 23 6 0.000001162 -0.000000500 0.000000117 24 6 0.000000479 -0.000000298 0.000000021 25 6 0.000000184 -0.000000486 0.000000050 26 6 0.000000637 -0.000000693 0.000000015 27 6 0.000000390 -0.000000921 0.000000016 28 6 -0.000000320 -0.000000786 -0.000000092 29 6 -0.000000762 -0.000000507 -0.000000096 30 6 -0.000000482 -0.000000433 -0.000000031 31 6 -0.000000635 -0.000000834 0.000000168 32 1 0.000000958 0.000000842 0.000000051 33 1 -0.000000666 0.000001799 -0.000000089 34 1 0.000000514 -0.000000768 0.000000025 35 1 -0.000001420 -0.000001477 -0.000000033 36 1 -0.000000383 0.000000829 -0.000000040 37 1 0.000001526 -0.000000811 0.000000131 38 1 0.000001164 -0.000000797 0.000000115 39 1 0.000000695 -0.000001066 0.000000110 40 1 -0.000001303 -0.000000444 -0.000000075 41 1 -0.000000833 -0.000000198 -0.000000061 42 1 -0.000000323 0.000001515 -0.000000071 43 1 0.000000620 0.000001675 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001814 RMS 0.000000702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000061 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 22 26 58 DE= -5.00D-11 DEPred=-4.76D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00166 0.00208 0.00319 0.00888 0.01205 Eigenvalues --- 0.01254 0.01525 0.01632 0.01668 0.01809 Eigenvalues --- 0.01867 0.01897 0.01958 0.02025 0.02097 Eigenvalues --- 0.02116 0.02153 0.02157 0.02166 0.02200 Eigenvalues --- 0.02210 0.02221 0.02242 0.02255 0.02379 Eigenvalues --- 0.02476 0.02534 0.02543 0.02614 0.02741 Eigenvalues --- 0.03037 0.03551 0.04429 0.05255 0.05520 Eigenvalues --- 0.05759 0.05813 0.06407 0.06884 0.07289 Eigenvalues --- 0.07699 0.08096 0.09242 0.10655 0.12583 Eigenvalues --- 0.12927 0.14156 0.15735 0.15852 0.15896 Eigenvalues --- 0.15992 0.16003 0.16009 0.16027 0.16107 Eigenvalues --- 0.16358 0.17528 0.18606 0.19662 0.21031 Eigenvalues --- 0.21993 0.22506 0.22850 0.22924 0.23824 Eigenvalues --- 0.24183 0.24402 0.24527 0.24882 0.24990 Eigenvalues --- 0.25170 0.25442 0.25921 0.26878 0.27660 Eigenvalues --- 0.29945 0.30018 0.31004 0.31322 0.32534 Eigenvalues --- 0.33089 0.33482 0.34349 0.34675 0.34864 Eigenvalues --- 0.34972 0.35174 0.35278 0.35315 0.35405 Eigenvalues --- 0.35427 0.35501 0.35595 0.35820 0.36032 Eigenvalues --- 0.36151 0.36373 0.36625 0.40317 0.42332 Eigenvalues --- 0.42493 0.43165 0.43867 0.45833 0.46572 Eigenvalues --- 0.46734 0.47759 0.48185 0.49110 0.50024 Eigenvalues --- 0.50800 0.51007 0.51187 0.52960 0.53598 Eigenvalues --- 0.54047 0.56694 0.57546 0.58488 0.60514 Eigenvalues --- 0.64381 0.68021 1.28400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-5.26622828D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82503 0.17497 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 -0.00000 0.00000 3.29372 R2 3.24114 0.00000 -0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 -0.00000 0.00000 -0.00000 2.53443 R4 2.55325 0.00000 -0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 -0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 -0.00000 0.00000 -0.00000 2.49694 R11 2.53526 0.00000 -0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 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0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 0.00000 -0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 -0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.614766D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675962 5.266858 7.282237 2 9 0 -1.112121 8.030605 3.892232 3 9 0 3.895907 9.709997 3.958737 4 8 0 3.114756 5.646232 4.846706 5 1 0 3.306545 5.419901 3.914987 6 7 0 5.274121 7.430737 0.934993 7 7 0 4.410501 6.014528 2.459427 8 7 0 4.980444 7.078957 3.073786 9 7 0 2.050513 7.512680 8.466839 10 7 0 -0.484152 9.387379 15.401915 11 6 0 4.610251 6.276183 1.179765 12 6 0 5.484056 7.909613 2.148430 13 6 0 4.949455 7.185157 4.522142 14 6 0 3.544679 6.939810 5.041682 15 6 0 2.434309 8.036708 4.932844 16 6 0 1.071785 7.565198 4.585914 17 6 0 0.122038 8.444052 4.215691 18 6 0 0.362432 9.864344 4.399315 19 6 0 1.650016 10.255199 4.347615 20 6 0 2.671519 9.404772 4.441679 21 6 0 3.085495 7.562562 6.293817 22 6 0 2.306306 6.890295 7.353246 23 6 0 1.026401 5.483210 8.854803 24 6 0 1.324879 6.728195 9.334689 25 6 0 0.937752 7.281968 10.646720 26 6 0 0.400376 6.469929 11.652737 27 6 0 0.030952 7.006652 12.875469 28 6 0 0.201121 8.375252 13.112431 29 6 0 0.743940 9.195424 12.117803 30 6 0 1.108025 8.648374 10.897412 31 6 0 -0.177905 8.935551 14.378856 32 1 0 4.264352 5.609172 0.403782 33 1 0 5.980258 8.834816 2.399905 34 1 0 0.846362 6.508837 4.649415 35 1 0 -0.458768 10.489132 4.744750 36 1 0 3.720699 8.340019 6.705877 37 1 0 0.459387 4.694675 9.327258 38 1 0 0.277551 5.404652 11.490586 39 1 0 -0.383068 6.371219 13.650038 40 1 0 0.876422 10.255195 12.304034 41 1 0 1.529329 9.276661 10.121835 42 1 0 5.323214 8.167813 4.797216 43 1 0 5.598904 6.417482 4.951385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186891 0.000000 3 F 5.976228 5.282530 0.000000 4 O 2.854096 4.945982 4.232361 0.000000 5 H 3.744409 5.132339 4.330611 0.977809 0.000000 6 N 7.610297 7.063227 4.029582 4.811322 4.098192 7 N 5.594301 6.051185 4.021098 2.741113 1.921186 8 N 5.649280 6.220517 2.980223 2.945631 2.502403 9 N 2.566571 5.585475 5.343844 4.209703 5.164949 10 N 9.358096 11.606377 12.257052 11.762685 12.730270 11 C 6.846090 6.571226 4.474824 4.009963 3.148699 12 C 6.916770 6.823858 3.006794 4.244665 3.749793 13 C 4.691881 6.152582 2.793243 2.416558 2.486749 14 C 3.363177 4.919030 2.995007 1.377024 1.906901 15 C 3.710365 3.695954 2.425912 2.486927 2.940155 16 C 3.594099 2.338214 3.601275 2.814990 3.169636 17 C 4.681127 1.341161 3.988826 4.145159 4.401931 18 C 5.583321 2.407081 3.564180 5.056472 5.353078 19 C 5.787592 3.575695 2.343608 4.861804 5.129460 20 C 5.116858 4.062777 1.351119 3.806196 4.069381 21 C 2.869497 4.858668 3.274270 2.401522 3.209157 22 C 1.742964 4.996456 4.690442 2.912735 3.870938 23 C 1.715139 5.974078 7.076105 4.522459 5.441033 24 C 2.543880 6.103735 6.663497 4.951393 5.917077 25 C 3.990660 7.098278 7.705526 6.407428 7.375277 26 C 4.709115 8.059082 9.050658 7.373492 8.331935 27 C 6.084174 9.113377 10.087322 8.707560 9.671480 28 C 6.769670 9.319628 9.961080 9.179271 10.147450 29 C 6.299603 8.512450 8.761852 8.431274 9.386571 30 C 4.982639 7.374499 7.552784 7.046337 8.000675 31 C 8.201105 10.566975 11.214927 10.607691 11.575566 32 H 7.357315 6.851209 5.439689 4.589392 3.644417 33 H 7.422564 7.292162 2.745982 4.936092 4.594111 34 H 3.026962 2.593214 4.474840 2.434876 2.788847 35 H 6.186118 2.682912 4.493113 6.019481 6.368924 36 H 3.735969 5.600757 3.074787 3.328689 4.060503 37 H 2.447357 6.567920 8.110743 5.294505 6.158322 38 H 4.436749 8.158542 9.399854 7.228363 8.158722 39 H 6.782927 9.924710 11.107582 9.500475 10.454160 40 H 7.123287 8.925330 8.891485 9.047895 9.983069 41 H 4.915622 6.880253 6.616060 6.597013 7.520509 42 H 5.281413 6.500105 2.262429 3.352329 3.520838 43 H 4.705984 6.982967 3.837474 2.603225 2.706326 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193110 6.625934 6.152855 0.000000 10 N 15.693246 14.242252 13.681132 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821932 15.424073 12 C 1.321297 2.200134 1.341604 7.202018 14.610208 13 C 3.610174 2.432208 1.452575 4.906299 12.358937 14 C 4.482953 2.876427 2.439958 3.780531 11.382289 15 C 4.941107 3.756639 3.294873 3.593191 10.951857 16 C 5.568386 4.251299 4.219072 4.002779 11.078229 17 C 6.191425 5.232395 5.174122 4.760119 11.242284 18 C 6.484494 5.913637 5.553507 4.992463 11.045424 19 C 5.723435 5.400817 4.775239 4.964858 11.291826 20 C 4.792411 4.295013 3.551293 4.490832 11.405495 21 C 5.790031 4.342188 3.767400 2.407426 9.951371 22 C 7.091824 5.398525 5.049790 1.301108 8.877114 23 C 9.195617 7.255016 7.183385 2.306094 7.771035 24 C 9.308328 7.569650 7.258450 1.376635 6.866956 25 C 10.636911 8.983215 8.586845 2.458322 5.391331 26 C 11.812983 10.040191 9.744040 3.736339 4.832209 27 C 13.047820 11.342781 10.980695 4.875521 3.509434 28 C 13.225636 11.695229 11.193601 5.074033 2.595330 29 C 12.193929 10.809533 10.208900 4.227092 3.511474 30 C 10.866867 9.436264 8.869488 2.843549 4.834429 31 C 14.585146 13.101856 12.564239 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575389 16.179219 33 H 2.148496 3.228266 2.129973 7.348376 14.530870 34 H 5.852510 4.212300 4.460748 4.126791 11.210376 35 H 7.532200 6.996753 6.633735 5.386065 10.713994 36 H 6.045082 4.890406 4.045901 2.564176 9.715905 37 H 10.054740 8.032460 8.076550 3.348605 7.733900 38 H 11.852902 9.950631 9.785858 4.090260 5.633897 39 H 13.957031 12.179298 11.879615 5.838733 3.489487 40 H 12.512889 11.286685 10.589096 4.860447 3.493012 41 H 10.091034 8.812216 8.149545 2.474323 5.652045 42 H 3.932233 3.306802 2.067198 4.960434 12.152057 43 H 4.154945 2.790077 2.084567 5.113605 12.451403 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060818 3.615606 1.517732 0.000000 15 C 4.681856 4.131595 2.686964 1.564594 0.000000 16 C 5.077809 5.052533 3.896770 2.591146 1.482954 17 C 5.836142 5.771519 4.998268 3.828770 2.454961 18 C 6.425291 5.926086 5.313559 4.369465 2.813819 19 C 5.884797 5.003803 4.510201 3.881144 2.424729 20 C 4.918011 3.924902 3.181534 2.682993 1.472790 21 C 5.489369 4.801851 2.599156 1.471908 1.581488 22 C 6.617942 6.182816 3.884370 2.622852 2.681230 23 C 8.507584 8.410324 6.087604 4.796176 4.887158 24 C 8.803452 8.386705 6.042100 4.837583 4.724329 25 C 10.204023 9.658352 7.322130 6.191090 5.954637 26 C 11.289097 10.874205 8.488289 7.335767 7.193653 27 C 12.581456 12.067354 9.695442 8.585975 8.361963 28 C 12.893217 12.179308 9.887167 8.853072 8.485717 29 C 11.962901 11.113524 8.911880 7.937470 7.471520 30 C 10.598375 9.810204 7.585622 6.568566 6.140785 31 C 14.290370 13.516422 11.247600 10.248094 9.841683 32 H 1.080138 3.134247 4.462508 4.878385 5.454758 33 H 3.148375 1.079562 2.878857 4.062275 4.430182 34 H 5.124398 5.452092 4.160406 2.760530 2.221778 35 H 7.493531 6.979395 6.341504 5.358492 3.797322 36 H 5.965621 4.905609 2.759030 2.181998 2.211435 37 H 9.279681 9.333740 7.032236 5.738103 5.863478 38 H 11.218061 10.984463 8.576485 7.390481 7.388052 39 H 13.433167 13.002953 10.602678 9.479150 9.311334 40 H 12.390455 11.395979 9.304438 8.417430 7.853861 41 H 9.922478 9.004658 6.886814 5.943944 5.411294 42 H 4.143975 2.666196 1.086727 2.175073 2.895058 43 H 3.901604 3.177452 1.093324 2.121514 3.554842 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452149 0.000000 19 C 2.761747 2.373263 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332494 0.000000 21 C 2.640448 3.725280 4.037624 3.619198 2.644906 22 C 3.104458 4.126675 4.620533 4.559289 3.864350 23 C 4.749752 5.577259 6.283833 6.593597 6.128680 24 C 4.828612 5.531287 5.926183 6.116893 5.737512 25 C 6.068900 6.585892 6.784521 7.001868 6.783419 26 C 7.182645 7.699629 8.008471 8.321939 8.109916 27 C 8.373292 8.778734 8.951059 9.268156 9.157094 28 C 8.609050 8.897358 8.840916 9.080501 9.074399 29 C 7.713266 7.962080 7.756807 7.894297 7.917213 30 C 6.403873 6.757168 6.652800 6.765758 6.685293 31 C 9.967010 10.179463 10.037223 10.281467 10.348278 32 H 5.613265 6.302853 7.021093 6.631299 5.766135 33 H 5.521202 6.145610 6.051243 4.956012 3.929561 34 H 1.082010 2.111355 3.399436 3.843459 3.429401 35 H 3.304121 2.190797 1.088143 2.158567 3.326617 36 H 3.480134 4.377466 4.349913 3.676553 2.713129 37 H 5.576313 6.348209 7.142793 7.558695 7.137746 38 H 7.278273 7.885826 8.377481 8.742626 8.450984 39 H 9.257457 9.672573 9.916328 10.283667 10.164980 40 H 8.175795 8.322898 7.931048 7.993938 8.109390 41 H 5.812476 6.128316 5.869775 5.857792 5.795272 42 H 4.299121 5.240870 5.257937 4.248730 2.947535 43 H 4.684616 5.885941 6.293352 5.539524 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092760 4.721747 3.032154 2.508934 1.400089 27 C 7.277184 5.973752 4.413337 3.780067 2.421860 28 C 7.448059 6.309129 5.212714 4.271647 2.796002 29 C 6.485980 5.518661 4.950504 3.764364 2.421356 30 C 5.126643 4.133743 3.767914 2.485200 1.399609 31 C 8.826252 7.727455 6.624513 5.707399 4.231768 32 H 6.316482 7.332821 9.050964 9.468569 10.898729 33 H 5.016058 6.466427 8.799981 8.614037 9.790208 34 H 2.971213 3.096393 4.332391 4.714752 6.047623 35 H 4.850383 5.234646 6.645112 6.196255 6.860715 36 H 1.085227 2.126334 4.476436 3.904944 4.939080 37 H 4.931833 3.482611 1.080050 2.210054 2.943451 38 H 6.288683 4.841546 2.741223 2.737984 2.161548 39 H 8.219745 6.866714 5.076361 4.654756 3.404988 40 H 6.946437 6.154463 5.889951 4.632262 3.404487 41 H 4.473646 3.736779 4.030952 2.675085 2.145756 42 H 2.759263 4.155367 6.491048 6.216739 7.364354 43 H 3.070922 4.102888 6.084186 6.130024 7.410164 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925191 13.244530 13.626107 12.746482 11.371694 33 H 11.060862 12.184985 12.180634 11.044755 9.796992 34 H 7.017616 8.281344 8.690367 7.937573 6.609353 35 H 8.038184 8.858672 8.655751 7.581695 6.610482 36 H 6.244454 7.311359 7.309762 6.235524 4.948749 37 H 2.926237 4.256595 5.285914 5.303288 4.303238 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609025 9.726999 9.768402 8.695789 7.430421 43 H 8.481483 9.702593 9.978557 9.090940 7.778182 31 32 33 34 35 31 C 0.000000 32 H 15.036659 0.000000 33 H 13.469535 4.163366 0.000000 34 H 10.079686 5.524260 6.068555 0.000000 35 H 9.762606 8.060141 7.049547 4.189893 0.000000 36 H 8.627188 6.889810 4.887926 3.980462 5.092410 37 H 6.626448 9.743843 9.777986 5.032211 7.444335 38 H 4.584407 11.783617 11.266205 6.953013 8.479411 39 H 2.673774 14.058539 13.157763 9.085243 9.811579 40 H 2.675435 13.216640 11.232025 8.522282 7.679858 41 H 4.599264 10.741107 8.923800 6.170468 5.859664 42 H 11.075178 5.193273 2.573655 4.776636 6.230778 43 H 11.339727 4.807815 3.535390 4.763002 7.301809 36 37 38 39 40 36 H 0.000000 37 H 5.549444 0.000000 38 H 6.585218 2.284102 0.000000 39 H 8.302918 4.712426 2.456399 0.000000 40 H 6.564844 6.320957 4.954605 4.299223 0.000000 41 H 4.165114 4.771869 4.293353 4.954500 2.479074 42 H 2.498139 7.499386 8.825814 10.684656 8.971256 43 H 3.209680 6.966417 8.491395 10.557116 9.544177 41 42 43 41 H 0.000000 42 H 6.631341 0.000000 43 H 7.174253 1.778603 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): 0.3240876 0.0641934 0.0618321 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 2862.2132802789 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 = 2862.1791880638 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000017 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1219 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1767 1275. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001166 -0.000000150 0.000000030 2 9 -0.000000383 -0.000001832 -0.000000048 3 9 -0.000001260 0.000000760 0.000000057 4 8 0.000000911 0.000000425 -0.000000056 5 1 0.000001101 0.000000432 0.000000176 6 7 -0.000000104 0.000001527 -0.000000224 7 7 0.000001066 0.000001003 0.000000109 8 7 0.000000193 0.000001207 -0.000000071 9 7 0.000000176 -0.000000076 0.000000001 10 7 -0.000000773 -0.000001065 -0.000000102 11 6 0.000000608 0.000000952 0.000000193 12 6 -0.000000371 0.000001490 0.000000143 13 6 0.000000208 0.000001361 -0.000000154 14 6 0.000000356 0.000000669 -0.000000083 15 6 -0.000000389 0.000000146 -0.000000158 16 6 -0.000000007 -0.000000643 0.000000082 17 6 -0.000000272 -0.000001238 0.000000137 18 6 -0.000001428 -0.000001181 -0.000000192 19 6 -0.000001055 -0.000000147 -0.000000086 20 6 -0.000000793 -0.000000010 -0.000000082 21 6 -0.000000097 0.000000416 0.000000112 22 6 0.000000436 0.000000077 0.000000052 23 6 0.000001050 -0.000000482 0.000000029 24 6 0.000000486 -0.000000300 0.000000103 25 6 0.000000205 -0.000000467 0.000000032 26 6 0.000000690 -0.000000710 -0.000000010 27 6 0.000000339 -0.000000981 0.000000047 28 6 -0.000000266 -0.000000844 -0.000000154 29 6 -0.000000693 -0.000000451 -0.000000123 30 6 -0.000000534 -0.000000486 -0.000000098 31 6 -0.000000753 -0.000000768 0.000000333 32 1 0.000000950 0.000000817 0.000000009 33 1 -0.000000751 0.000001858 -0.000000099 34 1 0.000000539 -0.000000689 0.000000075 35 1 -0.000001559 -0.000001354 -0.000000111 36 1 -0.000000400 0.000000782 -0.000000067 37 1 0.000001461 -0.000000783 0.000000125 38 1 0.000001161 -0.000000800 0.000000099 39 1 0.000000683 -0.000001043 0.000000115 40 1 -0.000001306 -0.000000428 -0.000000051 41 1 -0.000000826 -0.000000200 -0.000000064 42 1 -0.000000336 0.000001535 -0.000000054 43 1 0.000000569 0.000001672 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001858 RMS 0.000000708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000434 RMS 0.000000101 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 22 26 59 DE= 8.19D-12 DEPred=-1.61D-11 R=-5.07D-01 Trust test=-5.07D-01 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00107 0.00227 0.00474 0.00776 0.01144 Eigenvalues --- 0.01247 0.01516 0.01609 0.01679 0.01809 Eigenvalues --- 0.01865 0.01886 0.01943 0.01963 0.02098 Eigenvalues --- 0.02112 0.02150 0.02153 0.02167 0.02201 Eigenvalues --- 0.02201 0.02216 0.02243 0.02253 0.02390 Eigenvalues --- 0.02473 0.02530 0.02568 0.02620 0.02739 Eigenvalues --- 0.02963 0.03609 0.04256 0.05196 0.05559 Eigenvalues --- 0.05799 0.05966 0.06458 0.06888 0.07553 Eigenvalues --- 0.07763 0.08093 0.09244 0.10458 0.12488 Eigenvalues --- 0.13226 0.14399 0.15611 0.15846 0.15914 Eigenvalues --- 0.15994 0.16003 0.16009 0.16035 0.16083 Eigenvalues --- 0.16312 0.17392 0.18601 0.19866 0.20979 Eigenvalues --- 0.22000 0.22631 0.22901 0.23036 0.23818 Eigenvalues --- 0.24244 0.24352 0.24510 0.24889 0.24984 Eigenvalues --- 0.25313 0.25575 0.25940 0.27056 0.27481 Eigenvalues --- 0.28893 0.30037 0.30535 0.31449 0.32570 Eigenvalues --- 0.33070 0.33373 0.34342 0.34693 0.34848 Eigenvalues --- 0.34976 0.35160 0.35277 0.35311 0.35405 Eigenvalues --- 0.35428 0.35502 0.35595 0.35833 0.36028 Eigenvalues --- 0.36067 0.36404 0.36904 0.40459 0.42411 Eigenvalues --- 0.42501 0.43480 0.43834 0.45832 0.46645 Eigenvalues --- 0.46798 0.47855 0.48235 0.48759 0.50361 Eigenvalues --- 0.50558 0.51061 0.51221 0.52803 0.53677 Eigenvalues --- 0.54071 0.56771 0.57385 0.58471 0.60521 Eigenvalues --- 0.64408 0.68770 1.28483 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.59319240D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.07283812D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007090 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55324 R5 1.84779 -0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 -0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 -0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 -0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 -0.00000 0.00000 -0.00000 -0.00000 2.05361 R20 2.06608 0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95665 -0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80238 -0.00000 0.00000 -0.00000 -0.00000 2.80238 R24 2.78317 -0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 0.00000 0.00000 -0.00001 -0.00001 2.98857 R26 2.54340 -0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 -0.00000 0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 -0.00000 0.00000 0.00000 0.00000 2.79109 R33 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 0.00000 0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 -0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 -0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04945 R41 2.64438 0.00000 0.00000 0.00000 0.00000 2.64439 R42 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 0.00000 0.00000 0.00000 0.00000 2.64334 R44 2.71321 0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 -0.00000 0.00000 0.00000 0.00000 1.55292 A2 1.86619 0.00000 0.00000 -0.00000 -0.00000 1.86619 A3 1.79354 -0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 -0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 -0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 0.00000 0.00000 -0.00000 -0.00000 2.12358 A12 1.92772 0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 -0.00000 0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90441 0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 -0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 -0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01216 0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 -0.00000 0.00000 -0.00000 -0.00000 2.00480 A24 2.11732 -0.00000 0.00000 0.00000 0.00000 2.11733 A25 2.10779 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-0.00000 -0.00000 -0.00717 D96 3.13519 -0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 0.00000 -0.00000 -0.00000 -0.01127 D101 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 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 0.000071 0.000004 NO Predicted change in Energy=-5.692733D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675830 5.266914 7.282197 2 9 0 -1.112101 8.030566 3.892058 3 9 0 3.895908 9.710011 3.958761 4 8 0 3.114747 5.646245 4.846719 5 1 0 3.306563 5.419907 3.915005 6 7 0 5.274153 7.430724 0.935034 7 7 0 4.410559 6.014506 2.459472 8 7 0 4.980463 7.078958 3.073827 9 7 0 2.050485 7.512692 8.466845 10 7 0 -0.484003 9.387321 15.402003 11 6 0 4.610315 6.276153 1.179809 12 6 0 5.484057 7.909624 2.148467 13 6 0 4.949446 7.185175 4.522181 14 6 0 3.544661 6.939826 5.041694 15 6 0 2.434284 8.036717 4.932823 16 6 0 1.071779 7.565190 4.585846 17 6 0 0.122039 8.444030 4.215569 18 6 0 0.362410 9.864326 4.399186 19 6 0 1.649993 10.255190 4.347535 20 6 0 2.671502 9.404778 4.441652 21 6 0 3.085441 7.562586 6.293812 22 6 0 2.306241 6.890322 7.353235 23 6 0 1.026289 5.483257 8.854773 24 6 0 1.324828 6.728217 9.334685 25 6 0 0.937741 7.281974 10.646735 26 6 0 0.400393 6.469922 11.652756 27 6 0 0.031009 7.006629 12.875506 28 6 0 0.201191 8.375225 13.112483 29 6 0 0.743984 9.195409 12.117850 30 6 0 1.108029 8.648376 10.897441 31 6 0 -0.177792 8.935508 14.378927 32 1 0 4.264448 5.609122 0.403830 33 1 0 5.980228 8.834844 2.399936 34 1 0 0.846362 6.508829 4.649351 35 1 0 -0.458809 10.489111 4.744580 36 1 0 3.720634 8.340048 6.705880 37 1 0 0.459244 4.694735 9.327215 38 1 0 0.277562 5.404647 11.490593 39 1 0 -0.382990 6.371186 13.650079 40 1 0 0.876477 10.255177 12.304092 41 1 0 1.529314 9.276672 10.121861 42 1 0 5.323195 8.167836 4.797250 43 1 0 5.598890 6.417510 4.951446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186846 0.000000 3 F 5.976210 5.282532 0.000000 4 O 2.854108 4.945969 4.232361 0.000000 5 H 3.744420 5.132315 4.330616 0.977810 0.000000 6 N 7.610288 7.063146 4.029594 4.811307 4.098173 7 N 5.594311 6.051163 4.021131 2.741111 1.921180 8 N 5.649290 6.220482 2.980236 2.945625 2.502394 9 N 2.566569 5.585590 5.343839 4.209703 5.164952 10 N 9.358092 11.606642 12.257061 11.762682 12.730275 11 C 6.846087 6.571172 4.474855 4.009954 3.148686 12 C 6.916768 6.823784 3.006788 4.244652 3.749776 13 C 4.691905 6.152568 2.793238 2.416558 2.486745 14 C 3.363186 4.919025 2.995003 1.377024 1.906901 15 C 3.710339 3.695954 2.425913 2.486926 2.940157 16 C 3.594059 2.338215 3.601277 2.814982 3.169626 17 C 4.681084 1.341161 3.988828 4.145149 4.401916 18 C 5.583281 2.407081 3.564183 5.056467 5.353068 19 C 5.787557 3.575692 2.343609 4.861797 5.129452 20 C 5.116833 4.062778 1.351119 3.806195 4.069381 21 C 2.869498 4.858681 3.274257 2.401521 3.209158 22 C 1.742963 4.996495 4.690431 2.912737 3.870942 23 C 1.715140 5.974114 7.076094 4.522469 5.441045 24 C 2.543878 6.103844 6.663491 4.951395 5.917083 25 C 3.990658 7.098443 7.705525 6.407429 7.375282 26 C 4.709113 8.059260 9.050655 7.373486 8.331935 27 C 6.084172 9.113587 10.087322 8.707555 9.671479 28 C 6.769667 9.319858 9.961085 9.179270 10.147455 29 C 6.299600 8.512671 8.761859 8.431278 9.386581 30 C 4.982637 7.374689 7.552789 7.046343 8.000686 31 C 8.201102 10.567226 11.214934 10.607689 11.575571 32 H 7.357308 6.851160 5.439728 4.589384 3.644406 33 H 7.422563 7.292079 2.745950 4.936080 4.594095 34 H 3.026921 2.593213 4.474842 2.434867 2.788836 35 H 6.186076 2.682914 4.493114 6.019477 6.368914 36 H 3.735976 5.600777 3.074766 3.328687 4.060500 37 H 2.447359 6.567939 8.110731 5.294517 6.158337 38 H 4.436747 8.158698 9.399845 7.228351 8.158714 39 H 6.782925 9.924924 11.107582 9.500466 10.454157 40 H 7.123284 8.925562 8.891497 9.047902 9.983083 41 H 4.915620 6.880428 6.616068 6.597024 7.520526 42 H 5.281438 6.500096 2.262414 3.352330 3.520835 43 H 4.706025 6.982955 3.837465 2.603226 2.706323 6 7 8 9 10 6 N 0.000000 7 N 2.252860 0.000000 8 N 2.187333 1.354726 0.000000 9 N 8.193102 6.625937 6.152848 0.000000 10 N 15.693241 14.242252 13.681113 7.618024 0.000000 11 C 1.354115 1.321325 2.090170 7.821934 15.424080 12 C 1.321297 2.200134 1.341604 7.202004 14.610186 13 C 3.610173 2.432208 1.452575 4.906283 12.358897 14 C 4.482943 2.876433 2.439956 3.780529 11.382283 15 C 4.941093 3.756656 3.294874 3.593217 10.951907 16 C 5.568344 4.251299 4.219056 4.002846 11.078352 17 C 6.191363 5.232387 5.174097 4.760215 11.242482 18 C 6.484442 5.913638 5.553491 4.992557 11.045630 19 C 5.723400 5.400825 4.775229 4.964917 11.291962 20 C 4.792395 4.295032 3.551293 4.490860 11.405561 21 C 5.790022 4.342195 3.767401 2.407425 9.951368 22 C 7.091815 5.398530 5.049790 1.301108 8.877113 23 C 9.195610 7.255025 7.183390 2.306095 7.771031 24 C 9.308319 7.569654 7.258445 1.376636 6.866954 25 C 10.636903 8.983218 8.586835 2.458322 5.391329 26 C 11.812968 10.040184 9.744023 3.736335 4.832208 27 C 13.047807 11.342774 10.980676 4.875518 3.509434 28 C 13.225630 11.695230 11.193586 5.074032 2.595329 29 C 12.193930 10.809542 10.208892 4.227094 3.511473 30 C 10.866867 9.436275 8.869484 2.843554 4.834428 31 C 14.585140 13.101855 12.564221 6.476290 1.159563 32 H 2.149399 2.100321 3.130811 8.575396 16.179239 33 H 2.148495 3.228267 2.129975 7.348357 14.530838 34 H 5.852467 4.212294 4.460730 4.126853 11.210492 35 H 7.532146 6.996754 6.633720 5.386175 10.714254 36 H 6.045077 4.890412 4.045903 2.564159 9.715879 37 H 10.054734 8.032470 8.076559 3.348606 7.733895 38 H 11.852879 9.950615 9.785834 4.090252 5.633897 39 H 13.957014 12.179286 11.879591 5.838728 3.489487 40 H 12.512896 11.286699 10.589092 4.860451 3.493012 41 H 10.091042 8.812236 8.149549 2.474332 5.652043 42 H 3.932233 3.306802 2.067198 4.960421 12.152016 43 H 4.154952 2.790068 2.084567 5.113574 12.451326 11 12 13 14 15 11 C 0.000000 12 C 2.090442 0.000000 13 C 3.480342 2.538730 0.000000 14 C 4.060817 3.615594 1.517732 0.000000 15 C 4.681860 4.131574 2.686966 1.564596 0.000000 16 C 5.077789 5.052489 3.896763 2.591143 1.482953 17 C 5.836108 5.771459 4.998259 3.828768 2.454962 18 C 6.425268 5.926033 5.313556 4.369467 2.813821 19 C 5.884788 5.003761 4.510197 3.881142 2.424727 20 C 4.918019 3.924876 3.181533 2.682992 1.472791 21 C 5.489370 4.801841 2.599160 1.471908 1.581485 22 C 6.617942 6.182806 3.884371 2.622853 2.681233 23 C 8.507585 8.410320 6.087614 4.796182 4.887157 24 C 8.803453 8.386693 6.042091 4.837583 4.724346 25 C 10.204026 9.658337 7.322110 6.191088 5.954667 26 C 11.289092 10.874184 8.488260 7.335759 7.193681 27 C 12.581453 12.067331 9.695408 8.585967 8.361999 28 C 12.893222 12.179289 9.887134 8.853067 8.485760 29 C 11.962914 11.113511 8.911854 7.937470 7.471566 30 C 10.598387 9.810194 7.585603 6.568568 6.140826 31 C 14.290376 13.516401 11.247563 10.248089 9.841729 32 H 1.080138 3.134248 4.462508 4.878386 5.454768 33 H 3.148375 1.079562 2.878861 4.062261 4.430151 34 H 5.124373 5.452050 4.160398 2.760527 2.221778 35 H 7.493506 6.979342 6.341504 5.358496 3.797323 36 H 5.965623 4.905603 2.759031 2.181996 2.211433 37 H 9.279682 9.333738 7.032251 5.738111 5.863472 38 H 11.218046 10.984435 8.576453 7.390468 7.388071 39 H 13.433159 13.002926 10.602640 9.479139 9.311368 40 H 12.390474 11.395970 9.304415 8.417434 7.853912 41 H 9.922498 9.004655 6.886804 5.943952 5.411337 42 H 4.143977 2.666196 1.086726 2.175074 2.895061 43 H 3.901603 3.177465 1.093324 2.121513 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345910 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761743 2.373259 1.346593 0.000000 20 C 2.442128 2.733846 2.354760 1.332494 0.000000 21 C 2.640452 3.725291 4.037637 3.619202 2.644903 22 C 3.104478 4.126706 4.620561 4.559302 3.864352 23 C 4.749764 5.577282 6.283850 6.593599 6.128678 24 C 4.828667 5.531371 5.926262 6.116939 5.737532 25 C 6.068982 6.586019 6.784646 7.001945 6.783456 26 C 7.182728 7.699762 8.008601 8.322019 8.109952 27 C 8.373390 8.778891 8.951216 9.268255 9.157140 28 C 8.609159 8.897532 8.841095 9.080617 9.074454 29 C 7.713375 7.962251 7.756986 7.894415 7.917271 30 C 6.403970 6.757318 6.652954 6.765858 6.685342 31 C 9.967127 10.179651 10.037418 10.281594 10.348339 32 H 5.613251 6.302825 7.021077 6.631299 5.766150 33 H 5.521149 6.145538 6.051174 4.955952 3.929516 34 H 1.082010 2.111354 3.399435 3.843454 3.429402 35 H 3.304121 2.190798 1.088143 2.158567 3.326619 36 H 3.480141 4.377482 4.349935 3.676563 2.713126 37 H 5.576315 6.348217 7.142795 7.558688 7.137738 38 H 7.278342 7.885938 8.377589 8.742689 8.451010 39 H 9.257555 9.672731 9.916485 10.283766 10.165024 40 H 8.175910 8.323079 7.931240 7.994069 8.109455 41 H 5.812570 6.128458 5.869924 5.857892 5.795323 42 H 4.299118 5.240865 5.257940 4.248730 2.947534 43 H 4.684610 5.885933 6.293351 5.539521 4.213462 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888732 2.423371 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862025 3.587941 2.540541 1.475790 0.000000 26 C 6.092755 4.721744 3.032154 2.508934 1.400089 27 C 7.277179 5.973749 4.413336 3.780065 2.421859 28 C 7.448057 6.309129 5.212711 4.271645 2.796001 29 C 6.485981 5.518662 4.950500 3.764363 2.421355 30 C 5.126645 4.133746 3.767911 2.485200 1.399610 31 C 8.826249 7.727454 6.624509 5.707397 4.231767 32 H 6.316484 7.332822 9.050964 9.468574 10.898738 33 H 5.016044 6.466414 8.799975 8.614021 9.790187 34 H 2.971217 3.096414 4.332407 4.714808 6.047703 35 H 4.850400 5.234679 6.645132 6.196350 6.860868 36 H 1.085227 2.126330 4.476438 3.904933 4.939063 37 H 4.931836 3.482613 1.080049 2.210054 2.943449 38 H 6.288674 4.841539 2.741226 2.737982 2.161548 39 H 8.219739 6.866710 5.076361 4.654755 3.404988 40 H 6.946440 6.154467 5.889947 4.632262 3.404486 41 H 4.473654 3.736786 4.030948 2.675086 2.145757 42 H 2.759270 4.155372 6.491060 6.216732 7.364335 43 H 3.070924 4.102887 6.084199 6.130002 7.410123 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423456 1.398793 0.000000 30 C 2.411827 2.787122 2.409020 1.386064 0.000000 31 C 3.720943 2.454475 1.435766 2.455542 3.722435 32 H 11.925192 13.244536 13.626123 12.746505 11.371715 33 H 11.060835 12.184955 12.180606 11.044732 9.796973 34 H 7.017698 8.281439 8.690471 7.937675 6.609445 35 H 8.038345 8.858869 8.655975 7.581918 6.610671 36 H 6.244433 7.311335 7.309738 6.235504 4.948732 37 H 2.926241 4.256595 5.285910 5.303281 4.303232 38 H 1.084525 2.131927 3.385364 3.870514 3.400483 39 H 2.147729 1.084041 2.155562 3.405001 3.871143 40 H 3.870278 3.405055 2.154931 1.084135 2.148044 41 H 3.390567 3.870475 3.394162 2.146467 1.083402 42 H 8.608998 9.726965 9.768369 8.695762 7.430402 43 H 8.481430 9.702530 9.978493 9.090885 7.778139 31 32 33 34 35 31 C 0.000000 32 H 15.036677 0.000000 33 H 13.469505 4.163366 0.000000 34 H 10.079797 5.524240 6.068508 0.000000 35 H 9.762852 8.060122 7.049479 4.189891 0.000000 36 H 8.627163 6.889813 4.887918 3.980467 5.092437 37 H 6.626443 9.743843 9.777983 5.032218 7.444337 38 H 4.584407 11.783607 11.266175 6.953082 8.479546 39 H 2.673775 14.058539 13.157730 9.085338 9.811777 40 H 2.675434 13.216672 11.232005 8.522388 7.680100 41 H 4.599262 10.741136 8.923787 6.170555 5.859845 42 H 11.075139 5.193275 2.573656 4.776632 6.230784 43 H 11.339654 4.807810 3.535410 4.762996 7.301812 36 37 38 39 40 36 H 0.000000 37 H 5.549447 0.000000 38 H 6.585196 2.284117 0.000000 39 H 8.302894 4.712430 2.456400 0.000000 40 H 6.564825 6.320949 4.954606 4.299224 0.000000 41 H 4.165102 4.771861 4.293354 4.954501 2.479073 42 H 2.498145 7.499402 8.825784 10.684619 8.971231 43 H 3.209679 6.966438 8.491341 10.557047 9.544123 41 42 43 41 H 0.000000 42 H 6.631330 0.000000 43 H 7.174221 1.778602 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): 0.3240848 0.0641929 0.0618320 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 2862.2113476442 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 = 2862.1772554717 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000091 0.000052 -0.000038 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= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 546. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2782 1329. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 546. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2877 1866. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000940 -0.000000955 0.000000032 2 9 -0.000000479 -0.000001976 0.000000088 3 9 -0.000001186 0.000001118 -0.000000210 4 8 0.000001222 0.000000417 -0.000000549 5 1 0.000001012 0.000000229 0.000000847 6 7 -0.000000151 0.000002412 -0.000001214 7 7 0.000000726 0.000000939 -0.000000080 8 7 0.000000012 0.000001680 0.000000096 9 7 -0.000000243 -0.000000011 0.000000208 10 7 -0.000000897 -0.000000917 0.000000002 11 6 0.000000912 0.000000833 0.000001298 12 6 0.000000167 0.000000208 0.000000077 13 6 0.000000038 0.000001361 -0.000000111 14 6 -0.000000414 0.000000599 0.000000031 15 6 0.000000375 0.000000370 -0.000000978 16 6 -0.000000619 -0.000000150 0.000000160 17 6 -0.000000133 -0.000001404 0.000000149 18 6 -0.000001080 -0.000001332 -0.000000112 19 6 -0.000001026 0.000001061 -0.000000385 20 6 -0.000001614 -0.000000786 0.000000490 21 6 0.000000197 -0.000000098 0.000000555 22 6 0.000000524 0.000000158 0.000000273 23 6 0.000001877 -0.000000081 -0.000000540 24 6 0.000000408 -0.000000042 0.000000108 25 6 0.000000278 0.000000021 0.000000041 26 6 0.000000948 -0.000000578 -0.000000607 27 6 0.000000270 0.000000030 0.000000707 28 6 -0.000000286 -0.000001201 -0.000000503 29 6 -0.000001032 -0.000000384 0.000000609 30 6 -0.000000524 -0.000001472 -0.000000317 31 6 -0.000000629 -0.000001036 0.000000304 32 1 0.000000870 0.000000893 -0.000000132 33 1 -0.000000677 0.000001877 0.000000057 34 1 0.000000530 -0.000000911 -0.000000112 35 1 -0.000001506 -0.000001407 -0.000000082 36 1 -0.000000476 0.000001057 -0.000000028 37 1 0.000001503 -0.000000908 0.000000126 38 1 0.000001134 -0.000000913 0.000000086 39 1 0.000000666 -0.000000999 0.000000111 40 1 -0.000001343 -0.000000540 -0.000000036 41 1 -0.000000744 -0.000000167 -0.000000288 42 1 -0.000000396 0.000001568 0.000000052 43 1 0.000000842 0.000001437 -0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002412 RMS 0.000000814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000875 RMS 0.000000239 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 21 22 23 26 60 DE= 9.28D-11 DEPred=-5.69D-11 R=-1.63D+00 Trust test=-1.63D+00 RLast= 2.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00211 0.00235 0.00342 0.00897 0.01205 Eigenvalues --- 0.01300 0.01541 0.01614 0.01705 0.01810 Eigenvalues --- 0.01871 0.01900 0.01977 0.02006 0.02100 Eigenvalues --- 0.02113 0.02153 0.02157 0.02169 0.02201 Eigenvalues --- 0.02211 0.02219 0.02246 0.02265 0.02383 Eigenvalues --- 0.02480 0.02543 0.02576 0.02614 0.02714 Eigenvalues --- 0.03180 0.03658 0.04407 0.05181 0.05569 Eigenvalues --- 0.05779 0.05947 0.06430 0.06893 0.07282 Eigenvalues --- 0.07739 0.08116 0.09241 0.10637 0.12580 Eigenvalues --- 0.13019 0.14199 0.15762 0.15852 0.15898 Eigenvalues --- 0.15992 0.16003 0.16008 0.16041 0.16114 Eigenvalues --- 0.16335 0.17573 0.18496 0.19730 0.21009 Eigenvalues --- 0.21997 0.22526 0.22895 0.22978 0.23843 Eigenvalues --- 0.24147 0.24459 0.24589 0.24894 0.24989 Eigenvalues --- 0.25435 0.25692 0.25939 0.26921 0.27752 Eigenvalues --- 0.29088 0.30021 0.30807 0.31521 0.32463 Eigenvalues --- 0.33100 0.33273 0.34356 0.34670 0.34805 Eigenvalues --- 0.34968 0.35179 0.35268 0.35310 0.35406 Eigenvalues --- 0.35429 0.35505 0.35591 0.35822 0.35983 Eigenvalues --- 0.36048 0.36339 0.36731 0.40680 0.42452 Eigenvalues --- 0.42486 0.43323 0.44020 0.45833 0.46459 Eigenvalues --- 0.46624 0.47723 0.48198 0.48973 0.50088 Eigenvalues --- 0.50829 0.51026 0.51188 0.52836 0.53582 Eigenvalues --- 0.54076 0.56713 0.57150 0.58409 0.60400 Eigenvalues --- 0.64430 0.68287 1.28464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-5.78757462D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68194 0.31806 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29372 R2 3.24114 -0.00000 -0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55324 0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 -0.00000 -0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 -0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 0.00000 0.00000 -0.00000 0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05361 0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 0.00000 -0.00000 0.00000 -0.00000 2.95666 R22 2.78150 0.00000 -0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 0.00000 0.00000 -0.00000 -0.00000 2.80237 R24 2.78317 0.00000 -0.00000 -0.00000 -0.00000 2.78317 R25 2.98857 0.00000 0.00000 0.00001 0.00001 2.98858 R26 2.54340 -0.00000 -0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54469 R30 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00907 D92 -3.11945 -0.00000 -0.00000 -0.00000 -0.00000 -3.11946 D93 3.13372 -0.00000 -0.00000 -0.00000 -0.00000 3.13372 D94 -0.00710 -0.00000 -0.00000 -0.00000 -0.00000 -0.00710 D95 -0.00717 -0.00000 0.00000 -0.00000 -0.00000 -0.00717 D96 3.13519 0.00000 0.00000 0.00000 0.00000 3.13519 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 -0.00000 -0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D100 -0.01127 0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 -0.00000 -0.00000 0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 -0.00000 -0.00000 -0.00000 -3.13956 D103 3.13370 0.00000 0.00000 0.00000 0.00000 3.13371 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 0.00000 -0.00000 0.00000 0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 -0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 -0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-7.301652D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675918 5.266876 7.282223 2 9 0 -1.112107 8.030601 3.892167 3 9 0 3.895920 9.710008 3.958772 4 8 0 3.114750 5.646237 4.846710 5 1 0 3.306559 5.419896 3.914997 6 7 0 5.274104 7.430737 0.935004 7 7 0 4.410534 6.014506 2.459445 8 7 0 4.980449 7.078953 3.073800 9 7 0 2.050508 7.512682 8.466842 10 7 0 -0.484110 9.387360 15.401942 11 6 0 4.610270 6.276164 1.179782 12 6 0 5.484031 7.909623 2.148439 13 6 0 4.949453 7.185158 4.522154 14 6 0 3.544674 6.939814 5.041686 15 6 0 2.434304 8.036714 4.932839 16 6 0 1.071787 7.565201 4.585892 17 6 0 0.122045 8.444052 4.215646 18 6 0 0.362434 9.864345 4.399265 19 6 0 1.650018 10.255205 4.347590 20 6 0 2.671519 9.404778 4.441679 21 6 0 3.085480 7.562568 6.293817 22 6 0 2.306288 6.890302 7.353244 23 6 0 1.026365 5.483225 8.854792 24 6 0 1.324865 6.728201 9.334688 25 6 0 0.937750 7.281968 10.646725 26 6 0 0.400390 6.469924 11.652746 27 6 0 0.030976 7.006642 12.875483 28 6 0 0.201141 8.375242 13.112447 29 6 0 0.743947 9.195420 12.117816 30 6 0 1.108020 8.648375 10.897419 31 6 0 -0.177873 8.935536 14.378878 32 1 0 4.264387 5.609142 0.403802 33 1 0 5.980206 8.834841 2.399908 34 1 0 0.846363 6.508840 4.649395 35 1 0 -0.458775 10.489134 4.744677 36 1 0 3.720681 8.340027 6.705879 37 1 0 0.459338 4.694695 9.327242 38 1 0 0.277569 5.404647 11.490594 39 1 0 -0.383033 6.371205 13.650055 40 1 0 0.876426 10.255191 12.304048 41 1 0 1.529314 9.276665 10.121839 42 1 0 5.323214 8.167814 4.797228 43 1 0 5.598899 6.417483 4.951402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186882 0.000000 3 F 5.976217 5.282536 0.000000 4 O 2.854098 4.945975 4.232364 0.000000 5 H 3.744411 5.132340 4.330627 0.977809 0.000000 6 N 7.610284 7.063168 4.029595 4.811309 4.098179 7 N 5.594306 6.051190 4.021137 2.741115 1.921185 8 N 5.649281 6.220499 2.980240 2.945628 2.502397 9 N 2.566571 5.585520 5.343827 4.209701 5.164950 10 N 9.358095 11.606468 12.257035 11.762683 12.730273 11 C 6.846084 6.571201 4.474860 4.009956 3.148692 12 C 6.916761 6.823801 3.006790 4.244653 3.749781 13 C 4.691889 6.152575 2.793242 2.416558 2.486743 14 C 3.363180 4.919027 2.995005 1.377024 1.906903 15 C 3.710358 3.695953 2.425911 2.486927 2.940164 16 C 3.594089 2.338214 3.601279 2.814986 3.169644 17 C 4.681118 1.341161 3.988830 4.145153 4.401936 18 C 5.583315 2.407080 3.564181 5.056469 5.353085 19 C 5.787588 3.575697 2.343607 4.861805 5.129471 20 C 5.116849 4.062777 1.351119 3.806197 4.069392 21 C 2.869497 4.858675 3.274256 2.401520 3.209159 22 C 1.742964 4.996475 4.690428 2.912734 3.870940 23 C 1.715139 5.974097 7.076091 4.522460 5.441036 24 C 2.543879 6.103779 6.663481 4.951392 5.917079 25 C 3.990660 7.098339 7.705509 6.407427 7.375279 26 C 4.709115 8.059152 9.050641 7.373488 8.331934 27 C 6.084174 9.113457 10.087305 8.707557 9.671479 28 C 6.769669 9.319709 9.961063 9.179270 10.147452 29 C 6.299602 8.512523 8.761834 8.431274 9.386576 30 C 4.982639 7.374562 7.552766 7.046338 8.000679 31 C 8.201105 10.567062 11.214910 10.607689 11.575569 32 H 7.357309 6.851193 5.439732 4.589387 3.644412 33 H 7.422552 7.292088 2.745946 4.936079 4.594098 34 H 3.026950 2.593213 4.474845 2.434871 2.788854 35 H 6.186116 2.682909 4.493112 6.019480 6.368931 36 H 3.735972 5.600765 3.074761 3.328688 4.060503 37 H 2.447358 6.567933 8.110730 5.294507 6.158326 38 H 4.436749 8.158610 9.399837 7.228357 8.158718 39 H 6.782927 9.924793 11.107566 9.500471 10.454159 40 H 7.123286 8.925402 8.891468 9.047897 9.983076 41 H 4.915621 6.880305 6.616042 6.597015 7.520516 42 H 5.281421 6.500101 2.262419 3.352329 3.520835 43 H 4.705997 6.982961 3.837470 2.603225 2.706314 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193099 6.625940 6.152852 0.000000 10 N 15.693237 14.242258 13.681127 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821931 15.424075 12 C 1.321297 2.200134 1.341604 7.202005 14.610194 13 C 3.610174 2.432206 1.452574 4.906294 12.358927 14 C 4.482942 2.876435 2.439957 3.780530 11.382288 15 C 4.941088 3.756659 3.294873 3.593201 10.951872 16 C 5.568351 4.251313 4.219064 4.002803 11.078268 17 C 6.191375 5.232406 5.174109 4.760157 11.242352 18 C 6.484447 5.913652 5.553498 4.992504 11.045499 19 C 5.723404 5.400839 4.775237 4.964883 11.291871 20 C 4.792395 4.295040 3.551298 4.490837 11.405510 21 C 5.790020 4.342196 3.767400 2.407425 9.951371 22 C 7.091812 5.398531 5.049789 1.301108 8.877114 23 C 9.195604 7.255021 7.183384 2.306094 7.771034 24 C 9.308316 7.569655 7.258447 1.376635 6.866956 25 C 10.636899 8.983220 8.586841 2.458322 5.391331 26 C 11.812969 10.040191 9.744033 3.736337 4.832209 27 C 13.047807 11.342782 10.980688 4.875520 3.509434 28 C 13.225625 11.695235 11.193596 5.074033 2.595330 29 C 12.193921 10.809542 10.208899 4.227093 3.511473 30 C 10.866858 9.436274 8.869488 2.843552 4.834429 31 C 14.585137 13.101861 12.564234 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575392 16.179226 33 H 2.148496 3.228267 2.129973 7.348355 14.530848 34 H 5.852477 4.212311 4.460740 4.126811 11.210410 35 H 7.532151 6.996768 6.633727 5.386119 10.714095 36 H 6.045075 4.890413 4.045902 2.564171 9.715899 37 H 10.054728 8.032464 8.076551 3.348605 7.733898 38 H 11.852885 9.950627 9.785847 4.090256 5.633898 39 H 13.957017 12.179296 11.879606 5.838731 3.489487 40 H 12.512884 11.286697 10.589097 4.860450 3.493012 41 H 10.091028 8.812230 8.149549 2.474327 5.652045 42 H 3.932234 3.306803 2.067199 4.960430 12.152047 43 H 4.154952 2.790062 2.084566 5.113596 12.451384 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480340 2.538730 0.000000 14 C 4.060817 3.615593 1.517732 0.000000 15 C 4.681858 4.131570 2.686966 1.564596 0.000000 16 C 5.077801 5.052495 3.896767 2.591145 1.482953 17 C 5.836126 5.771469 4.998263 3.828768 2.454960 18 C 6.425280 5.926037 5.313557 4.369467 2.813820 19 C 5.884799 5.003766 4.510203 3.881148 2.424732 20 C 4.918023 3.924877 3.181536 2.682993 1.472789 21 C 5.489369 4.801839 2.599158 1.471908 1.581489 22 C 6.617940 6.182804 3.884370 2.622852 2.681233 23 C 8.507580 8.410314 6.087607 4.796177 4.887158 24 C 8.803449 8.386692 6.042097 4.837582 4.724335 25 C 10.204022 9.658338 7.322125 6.191089 5.954646 26 C 11.289092 10.874189 8.488278 7.335763 7.193663 27 C 12.581453 12.067338 9.695431 8.585972 8.361975 28 C 12.893217 12.179294 9.887159 8.853070 8.485730 29 C 11.962905 11.113512 8.911875 7.937471 7.471533 30 C 10.598378 9.810193 7.585619 6.568567 6.140796 31 C 14.290371 13.516408 11.247591 10.248093 9.841697 32 H 1.080138 3.134247 4.462507 4.878386 5.454767 33 H 3.148375 1.079562 2.878860 4.062257 4.430143 34 H 5.124388 5.452058 4.160402 2.760528 2.221777 35 H 7.493518 6.979346 6.341507 5.358497 3.797325 36 H 5.965622 4.905600 2.759032 2.181997 2.211434 37 H 9.279676 9.333730 7.032241 5.738105 5.863476 38 H 11.218051 10.984444 8.576472 7.390475 7.388060 39 H 13.433161 13.002936 10.602665 9.479146 9.311346 40 H 12.390462 11.395969 9.304436 8.417432 7.853875 41 H 9.922484 9.004649 6.886816 5.943947 5.411304 42 H 4.143977 2.666198 1.086726 2.175073 2.895061 43 H 3.901599 3.177464 1.093324 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761750 2.373265 1.346595 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640450 3.725287 4.037634 3.619205 2.644904 22 C 3.104468 4.126691 4.620551 4.559300 3.864349 23 C 4.749757 5.577273 6.283847 6.593603 6.128676 24 C 4.828632 5.531321 5.926219 6.116914 5.737515 25 C 6.068928 6.585939 6.784572 7.001897 6.783426 26 C 7.182675 7.699683 8.008527 8.321972 8.109924 27 C 8.373326 8.778794 8.951122 9.268194 9.157104 28 C 8.609085 8.897419 8.840983 9.080541 9.074411 29 C 7.713299 7.962136 7.756870 7.894335 7.917224 30 C 6.403902 6.757218 6.652855 6.765791 6.685301 31 C 9.967048 10.179528 10.037294 10.281510 10.348291 32 H 5.613265 6.302846 7.021091 6.631312 5.766154 33 H 5.521150 6.145541 6.051172 4.955948 3.929512 34 H 1.082010 2.111355 3.399435 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480136 4.377473 4.349924 3.676558 2.713123 37 H 5.576316 6.348217 7.142802 7.558698 7.137741 38 H 7.278302 7.885876 8.377532 8.742656 8.450990 39 H 9.257493 9.672636 9.916393 10.283706 10.164991 40 H 8.175827 8.322954 7.931112 7.993977 8.109402 41 H 5.812500 6.128358 5.869823 5.857821 5.795279 42 H 4.299120 5.240868 5.257940 4.248734 2.947538 43 H 4.684613 5.885937 6.293352 5.539527 4.213467 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092758 4.721745 3.032155 2.508934 1.400089 27 C 7.277182 5.973751 4.413338 3.780067 2.421859 28 C 7.448058 6.309129 5.212713 4.271646 2.796002 29 C 6.485981 5.518662 4.950502 3.764364 2.421356 30 C 5.126644 4.133745 3.767912 2.485200 1.399609 31 C 8.826252 7.727456 6.624512 5.707398 4.231768 32 H 6.316484 7.332821 9.050960 9.468570 10.898731 33 H 5.016039 6.466409 8.799966 8.614018 9.790187 34 H 2.971214 3.096401 4.332396 4.714770 6.047649 35 H 4.850399 5.234672 6.645134 6.196304 6.860784 36 H 1.085227 2.126333 4.476437 3.904940 4.939075 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288678 4.841543 2.741226 2.737983 2.161548 39 H 8.219742 6.866712 5.076362 4.654756 3.404988 40 H 6.946439 6.154465 5.889949 4.632262 3.404487 41 H 4.473650 3.736782 4.030949 2.675085 2.145756 42 H 2.759266 4.155369 6.491052 6.216737 7.364349 43 H 3.070924 4.102888 6.084190 6.130018 7.410152 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925190 13.244531 13.626113 12.746490 11.371702 33 H 11.060840 12.184962 12.180612 11.044735 9.796972 34 H 7.017644 8.281376 8.690398 7.937601 6.609378 35 H 8.038260 8.858759 8.655842 7.581781 6.610558 36 H 6.244446 7.311351 7.309755 6.235520 4.948746 37 H 2.926240 4.256596 5.285912 5.303284 4.303234 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871143 40 H 3.870277 3.405053 2.154930 1.084135 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609015 9.726988 9.768394 8.695785 7.430419 43 H 8.481466 9.702574 9.978541 9.090929 7.778175 31 32 33 34 35 31 C 0.000000 32 H 15.036666 0.000000 33 H 13.469513 4.163366 0.000000 34 H 10.079720 5.524256 6.068511 0.000000 35 H 9.762704 8.060136 7.049476 4.189893 0.000000 36 H 8.627182 6.889813 4.887911 3.980462 5.092429 37 H 6.626446 9.743839 9.777972 5.032213 7.444350 38 H 4.584407 11.783611 11.266182 6.953040 8.479481 39 H 2.673774 14.058537 13.157740 9.085276 9.811668 40 H 2.675435 13.216653 11.232006 8.522310 7.679946 41 H 4.599264 10.741118 8.923781 6.170488 5.859731 42 H 11.075169 5.193275 2.573656 4.776635 6.230785 43 H 11.339709 4.807806 3.535411 4.762999 7.301815 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585208 2.284111 0.000000 39 H 8.302910 4.712429 2.456400 0.000000 40 H 6.564841 6.320953 4.954605 4.299223 0.000000 41 H 4.165113 4.771863 4.293353 4.954500 2.479074 42 H 2.498142 7.499391 8.825801 10.684643 8.971255 43 H 3.209683 6.966424 8.491374 10.557093 9.544169 41 42 43 41 H 0.000000 42 H 6.631343 0.000000 43 H 7.174251 1.778603 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): 0.3240865 0.0641933 0.0618321 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 2862.2126403422 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 = 2862.1785481439 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000051 -0.000023 0.000018 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2512. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 990 509. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2512. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2272 1681. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001173 -0.000000291 0.000000081 2 9 -0.000000243 -0.000001783 0.000000054 3 9 -0.000001118 0.000000736 -0.000000148 4 8 0.000001031 0.000000338 0.000000039 5 1 0.000001032 0.000000533 0.000000099 6 7 0.000000101 0.000001374 -0.000000100 7 7 0.000000690 0.000001025 0.000000073 8 7 0.000000109 0.000001269 -0.000000138 9 7 0.000000089 0.000000020 0.000000064 10 7 -0.000000824 -0.000001033 0.000000002 11 6 0.000000578 0.000001075 0.000000065 12 6 -0.000000152 0.000001489 0.000000005 13 6 0.000000235 0.000001323 0.000000009 14 6 0.000000302 0.000000616 -0.000000010 15 6 -0.000000213 0.000000027 0.000000190 16 6 -0.000000031 -0.000000688 0.000000026 17 6 -0.000000500 -0.000001096 -0.000000151 18 6 -0.000001192 -0.000000872 -0.000000066 19 6 -0.000001567 -0.000000555 -0.000000120 20 6 -0.000000829 0.000000324 -0.000000059 21 6 0.000000036 0.000000480 -0.000000059 22 6 0.000000289 0.000000109 0.000000012 23 6 0.000001101 -0.000000502 0.000000130 24 6 0.000000450 -0.000000365 -0.000000004 25 6 0.000000198 -0.000000496 0.000000019 26 6 0.000000601 -0.000000747 0.000000087 27 6 0.000000372 -0.000000876 0.000000057 28 6 -0.000000346 -0.000000744 0.000000019 29 6 -0.000000777 -0.000000517 -0.000000027 30 6 -0.000000477 -0.000000351 0.000000001 31 6 -0.000000569 -0.000000957 -0.000000141 32 1 0.000000947 0.000000838 0.000000069 33 1 -0.000000695 0.000001770 -0.000000094 34 1 0.000000532 -0.000000750 0.000000046 35 1 -0.000001467 -0.000001472 -0.000000057 36 1 -0.000000365 0.000000783 -0.000000046 37 1 0.000001524 -0.000000766 0.000000104 38 1 0.000001169 -0.000000766 0.000000113 39 1 0.000000720 -0.000001048 0.000000061 40 1 -0.000001304 -0.000000483 -0.000000099 41 1 -0.000000851 -0.000000210 -0.000000048 42 1 -0.000000342 0.000001529 -0.000000063 43 1 0.000000583 0.000001709 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001783 RMS 0.000000700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000032 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 26 61 DE= -1.04D-10 DEPred=-7.30D-11 R= 1.43D+00 Trust test= 1.43D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00177 0.00209 0.00368 0.00830 0.01178 Eigenvalues --- 0.01267 0.01506 0.01571 0.01677 0.01809 Eigenvalues --- 0.01864 0.01890 0.01970 0.02017 0.02099 Eigenvalues --- 0.02112 0.02145 0.02153 0.02162 0.02198 Eigenvalues --- 0.02202 0.02215 0.02245 0.02256 0.02380 Eigenvalues --- 0.02481 0.02541 0.02550 0.02621 0.02664 Eigenvalues --- 0.03082 0.03529 0.04378 0.05146 0.05540 Eigenvalues --- 0.05756 0.05885 0.06435 0.06889 0.07264 Eigenvalues --- 0.07687 0.08117 0.09250 0.10581 0.12518 Eigenvalues --- 0.12877 0.14476 0.15685 0.15848 0.15919 Eigenvalues --- 0.15992 0.16003 0.16008 0.16042 0.16109 Eigenvalues --- 0.16335 0.17517 0.18587 0.19634 0.21022 Eigenvalues --- 0.21993 0.22511 0.22897 0.22959 0.23835 Eigenvalues --- 0.24192 0.24426 0.24525 0.24896 0.24988 Eigenvalues --- 0.25401 0.25628 0.25952 0.27249 0.27755 Eigenvalues --- 0.29417 0.30052 0.30963 0.31599 0.32574 Eigenvalues --- 0.33176 0.33679 0.34364 0.34561 0.34878 Eigenvalues --- 0.34975 0.35176 0.35284 0.35313 0.35411 Eigenvalues --- 0.35430 0.35501 0.35597 0.35818 0.36024 Eigenvalues --- 0.36050 0.36312 0.36893 0.40451 0.42354 Eigenvalues --- 0.42479 0.43371 0.44202 0.45844 0.46493 Eigenvalues --- 0.46653 0.47878 0.48194 0.48901 0.50112 Eigenvalues --- 0.50729 0.51042 0.51434 0.52837 0.53569 Eigenvalues --- 0.53997 0.56774 0.57201 0.58352 0.60532 Eigenvalues --- 0.64471 0.68490 1.28520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-2.06101558D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.93993 0.06007 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 -0.00000 0.00000 0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 -0.00000 -0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 -0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 -0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 0.00000 -0.00000 0.00000 -0.00000 2.55891 R8 2.49689 0.00000 -0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 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0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.862212D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675914 5.266877 7.282224 2 9 0 -1.112108 8.030594 3.892157 3 9 0 3.895917 9.710004 3.958762 4 8 0 3.114749 5.646236 4.846712 5 1 0 3.306551 5.419899 3.914997 6 7 0 5.274122 7.430739 0.935008 7 7 0 4.410519 6.014520 2.459443 8 7 0 4.980449 7.078956 3.073802 9 7 0 2.050504 7.512683 8.466843 10 7 0 -0.484099 9.387358 15.401948 11 6 0 4.610267 6.276176 1.179781 12 6 0 5.484051 7.909619 2.148445 13 6 0 4.949452 7.185158 4.522157 14 6 0 3.544672 6.939814 5.041688 15 6 0 2.434301 8.036712 4.932838 16 6 0 1.071785 7.565198 4.585889 17 6 0 0.122043 8.444047 4.215638 18 6 0 0.362430 9.864340 4.399255 19 6 0 1.650015 10.255200 4.347580 20 6 0 2.671517 9.404775 4.441674 21 6 0 3.085476 7.562569 6.293817 22 6 0 2.306283 6.890304 7.353244 23 6 0 1.026361 5.483227 8.854793 24 6 0 1.324861 6.728202 9.334689 25 6 0 0.937748 7.281969 10.646727 26 6 0 0.400392 6.469925 11.652748 27 6 0 0.030981 7.006642 12.875487 28 6 0 0.201145 8.375242 13.112451 29 6 0 0.743946 9.195420 12.117818 30 6 0 1.108017 8.648376 10.897420 31 6 0 -0.177866 8.935535 14.378883 32 1 0 4.264377 5.609161 0.403798 33 1 0 5.980241 8.834827 2.399920 34 1 0 0.846362 6.508837 4.649393 35 1 0 -0.458779 10.489129 4.744666 36 1 0 3.720677 8.340028 6.705880 37 1 0 0.459336 4.694696 9.327244 38 1 0 0.277572 5.404647 11.490597 39 1 0 -0.383024 6.371204 13.650060 40 1 0 0.876425 10.255191 12.304050 41 1 0 1.529308 9.276667 10.121839 42 1 0 5.323212 8.167813 4.797233 43 1 0 5.598897 6.417482 4.951404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186882 0.000000 3 F 5.976218 5.282534 0.000000 4 O 2.854098 4.945974 4.232362 0.000000 5 H 3.744411 5.132328 4.330619 0.977809 0.000000 6 N 7.610292 7.063178 4.029589 4.811317 4.098187 7 N 5.594305 6.051168 4.021116 2.741114 1.921186 8 N 5.649283 6.220496 2.980231 2.945630 2.502401 9 N 2.566571 5.585525 5.343833 4.209702 5.164949 10 N 9.358095 11.606485 12.257045 11.762683 12.730272 11 C 6.846088 6.571190 4.474841 4.009960 3.148697 12 C 6.916767 6.823817 3.006792 4.244660 3.749788 13 C 4.691889 6.152574 2.793241 2.416558 2.486746 14 C 3.363180 4.919027 2.995005 1.377024 1.906902 15 C 3.710357 3.695953 2.425912 2.486927 2.940158 16 C 3.594088 2.338214 3.601278 2.814986 3.169634 17 C 4.681119 1.341161 3.988829 4.145153 4.401925 18 C 5.583316 2.407081 3.564181 5.056470 5.353075 19 C 5.787587 3.575696 2.343607 4.861803 5.129461 20 C 5.116850 4.062777 1.351119 3.806196 4.069385 21 C 2.869497 4.858675 3.274259 2.401521 3.209158 22 C 1.742964 4.996477 4.690432 2.912735 3.870939 23 C 1.715139 5.974101 7.076095 4.522461 5.441035 24 C 2.543879 6.103785 6.663487 4.951392 5.917078 25 C 3.990660 7.098349 7.705516 6.407427 7.375278 26 C 4.709115 8.059163 9.050648 7.373488 8.331933 27 C 6.084174 9.113470 10.087312 8.707557 9.671478 28 C 6.769669 9.319722 9.961072 9.179270 10.147451 29 C 6.299602 8.512535 8.761844 8.431275 9.386575 30 C 4.982639 7.374572 7.552775 7.046339 8.000678 31 C 8.201104 10.567078 11.214919 10.607689 11.575567 32 H 7.357312 6.851173 5.439710 4.589390 3.644416 33 H 7.422560 7.292117 2.745966 4.936087 4.594106 34 H 3.026949 2.593213 4.474844 2.434871 2.788845 35 H 6.186116 2.682910 4.493112 6.019480 6.368921 36 H 3.735972 5.600767 3.074768 3.328689 4.060502 37 H 2.447358 6.567938 8.110733 5.294508 6.158325 38 H 4.436749 8.158620 9.399843 7.228357 8.158717 39 H 6.782927 9.924808 11.107573 9.500470 10.454157 40 H 7.123286 8.925415 8.891479 9.047898 9.983075 41 H 4.915621 6.880313 6.616052 6.597016 7.520515 42 H 5.281420 6.500102 2.262422 3.352329 3.520837 43 H 4.705997 6.982959 3.837470 2.603223 2.706319 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193104 6.625935 6.152852 0.000000 10 N 15.693241 14.242253 13.681126 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821931 15.424074 12 C 1.321297 2.200134 1.341604 7.202010 14.610197 13 C 3.610174 2.432207 1.452574 4.906294 12.358925 14 C 4.482947 2.876430 2.439957 3.780530 11.382288 15 C 4.941095 3.756645 3.294871 3.593202 10.951876 16 C 5.568361 4.251296 4.219063 4.002806 11.078275 17 C 6.191384 5.232384 5.174105 4.760162 11.242366 18 C 6.484453 5.913629 5.553493 4.992509 11.045514 19 C 5.723406 5.400816 4.775230 4.964888 11.291884 20 C 4.792397 4.295020 3.551292 4.490841 11.405518 21 C 5.790024 4.342190 3.767400 2.407425 9.951371 22 C 7.091818 5.398527 5.049790 1.301108 8.877114 23 C 9.195611 7.255019 7.183385 2.306094 7.771034 24 C 9.308321 7.569652 7.258447 1.376635 6.866956 25 C 10.636905 8.983217 8.586841 2.458322 5.391330 26 C 11.812974 10.040188 9.744032 3.736336 4.832209 27 C 13.047812 11.342779 10.980687 4.875520 3.509434 28 C 13.225630 11.695230 11.193595 5.074033 2.595330 29 C 12.193926 10.809537 10.208898 4.227093 3.511473 30 C 10.866863 9.436269 8.869488 2.843552 4.834429 31 C 14.585141 13.101857 12.564233 6.476292 1.159563 32 H 2.149399 2.100321 3.130811 8.575390 16.179224 33 H 2.148496 3.228266 2.129973 7.348364 14.530854 34 H 5.852488 4.212297 4.460740 4.126813 11.210417 35 H 7.532158 6.996745 6.633722 5.386123 10.714112 36 H 6.045077 4.890408 4.045901 2.564170 9.715897 37 H 10.054735 8.032464 8.076552 3.348605 7.733898 38 H 11.852890 9.950625 9.785847 4.090256 5.633898 39 H 13.957022 12.179294 11.879604 5.838731 3.489486 40 H 12.512889 11.286691 10.589096 4.860450 3.493012 41 H 10.091033 8.812225 8.149549 2.474328 5.652045 42 H 3.932234 3.306802 2.067198 4.960428 12.152043 43 H 4.154949 2.790070 2.084566 5.113597 12.451381 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615600 1.517732 0.000000 15 C 4.681853 4.131581 2.686966 1.564595 0.000000 16 C 5.077794 5.052509 3.896767 2.591144 1.482953 17 C 5.836115 5.771483 4.998262 3.828768 2.454961 18 C 6.425266 5.926051 5.313557 4.369467 2.813820 19 C 5.884783 5.003776 4.510201 3.881146 2.424731 20 C 4.918010 3.924886 3.181535 2.682993 1.472790 21 C 5.489367 4.801844 2.599158 1.471908 1.581488 22 C 6.617940 6.182810 3.884370 2.622852 2.681233 23 C 8.507583 8.410320 6.087606 4.796177 4.887159 24 C 8.803450 8.386698 6.042096 4.837582 4.724336 25 C 10.204022 9.658343 7.322123 6.191089 5.954648 26 C 11.289093 10.874193 8.488276 7.335763 7.193665 27 C 12.581453 12.067342 9.695429 8.585971 8.361978 28 C 12.893217 12.179299 9.887157 8.853070 8.485733 29 C 11.962904 11.113517 8.911874 7.937471 7.471536 30 C 10.598377 9.810199 7.585619 6.568567 6.140799 31 C 14.290370 13.516412 11.247588 10.248092 9.841700 32 H 1.080138 3.134247 4.462508 4.878384 5.454757 33 H 3.148375 1.079562 2.878858 4.062266 4.430163 34 H 5.124385 5.452072 4.160402 2.760528 2.221777 35 H 7.493504 6.979360 6.341506 5.358496 3.797324 36 H 5.965620 4.905604 2.759032 2.181997 2.211434 37 H 9.279680 9.333736 7.032240 5.738105 5.863477 38 H 11.218054 10.984448 8.576470 7.390474 7.388061 39 H 13.433162 13.002939 10.602662 9.479145 9.311348 40 H 12.390460 11.395974 9.304435 8.417433 7.853878 41 H 9.922483 9.004656 6.886816 5.943948 5.411307 42 H 4.143976 2.666197 1.086726 2.175073 2.895061 43 H 3.901602 3.177458 1.093324 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761748 2.373264 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332495 0.000000 21 C 2.640450 3.725288 4.037635 3.619206 2.644905 22 C 3.104468 4.126693 4.620553 4.559301 3.864350 23 C 4.749759 5.577277 6.283851 6.593606 6.128679 24 C 4.828635 5.531327 5.926225 6.116918 5.737519 25 C 6.068933 6.585948 6.784580 7.001905 6.783432 26 C 7.182680 7.699692 8.008537 8.321980 8.109929 27 C 8.373332 8.778805 8.951134 9.268203 9.157111 28 C 8.609091 8.897431 8.840996 9.080552 9.074418 29 C 7.713304 7.962147 7.756882 7.894345 7.917231 30 C 6.403907 6.757227 6.652865 6.765800 6.685308 31 C 9.967055 10.179541 10.037309 10.281522 10.348299 32 H 5.613252 6.302827 7.021069 6.631288 5.766136 33 H 5.521173 6.145569 6.051201 4.955976 3.929536 34 H 1.082010 2.111355 3.399435 3.843460 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480137 4.377475 4.349927 3.676561 2.713126 37 H 5.576318 6.348221 7.142806 7.558701 7.137744 38 H 7.278307 7.885884 8.377541 8.742662 8.450995 39 H 9.257500 9.672647 9.916406 10.283716 10.164997 40 H 8.175833 8.322965 7.931124 7.993989 8.109410 41 H 5.812504 6.128366 5.869832 5.857829 5.795286 42 H 4.299121 5.240869 5.257941 4.248735 2.947538 43 H 4.684613 5.885936 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092757 4.721745 3.032155 2.508934 1.400089 27 C 7.277182 5.973751 4.413338 3.780067 2.421859 28 C 7.448058 6.309129 5.212713 4.271646 2.796002 29 C 6.485981 5.518662 4.950502 3.764364 2.421356 30 C 5.126645 4.133745 3.767912 2.485200 1.399609 31 C 8.826252 7.727455 6.624512 5.707398 4.231768 32 H 6.316481 7.332820 9.050963 9.468570 10.898731 33 H 5.016048 6.466418 8.799974 8.614026 9.790195 34 H 2.971214 3.096401 4.332398 4.714773 6.047652 35 H 4.850399 5.234672 6.645137 6.196309 6.860793 36 H 1.085227 2.126332 4.476436 3.904939 4.939074 37 H 4.931834 3.482611 1.080050 2.210053 2.943450 38 H 6.288678 4.841542 2.741226 2.737983 2.161548 39 H 8.219742 6.866712 5.076362 4.654756 3.404988 40 H 6.946440 6.154466 5.889949 4.632262 3.404487 41 H 4.473651 3.736782 4.030949 2.675085 2.145756 42 H 2.759266 4.155368 6.491050 6.216735 7.364346 43 H 3.070925 4.102889 6.084190 6.130018 7.410152 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925191 13.244531 13.626111 12.746488 11.371699 33 H 11.060846 12.184968 12.180619 11.044743 9.796981 34 H 7.017648 8.281381 8.690404 7.937606 6.609382 35 H 8.038270 8.858771 8.655856 7.581794 6.610567 36 H 6.244445 7.311349 7.309754 6.235519 4.948746 37 H 2.926240 4.256596 5.285912 5.303284 4.303234 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609011 9.726984 9.768390 8.695782 7.430417 43 H 8.481463 9.702571 9.978539 9.090928 7.778175 31 32 33 34 35 31 C 0.000000 32 H 15.036664 0.000000 33 H 13.469520 4.163366 0.000000 34 H 10.079726 5.524248 6.068531 0.000000 35 H 9.762719 8.060113 7.049505 4.189892 0.000000 36 H 8.627180 6.889809 4.887918 3.980463 5.092430 37 H 6.626446 9.743842 9.777980 5.032214 7.444354 38 H 4.584407 11.783613 11.266187 6.953044 8.479490 39 H 2.673774 14.058538 13.157745 9.085282 9.811681 40 H 2.675435 13.216649 11.232015 8.522315 7.679959 41 H 4.599264 10.741114 8.923792 6.170492 5.859739 42 H 11.075165 5.193274 2.573656 4.776635 6.230785 43 H 11.339706 4.807811 3.535400 4.762998 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585207 2.284111 0.000000 39 H 8.302908 4.712429 2.456400 0.000000 40 H 6.564841 6.320953 4.954605 4.299223 0.000000 41 H 4.165114 4.771863 4.293353 4.954500 2.479074 42 H 2.498141 7.499389 8.825797 10.684638 8.971253 43 H 3.209685 6.966424 8.491371 10.557090 9.544169 41 42 43 41 H 0.000000 42 H 6.631343 0.000000 43 H 7.174253 1.778603 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): 0.3240865 0.0641932 0.0618320 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 2862.2125250837 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 = 2862.1784328838 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2139. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1219 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2139. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3331 1227. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001205 -0.000000251 0.000000139 2 9 -0.000000291 -0.000001802 0.000000008 3 9 -0.000001141 0.000000769 -0.000000017 4 8 0.000000935 0.000000398 0.000000109 5 1 0.000001084 0.000000444 0.000000023 6 7 -0.000000118 0.000001392 -0.000000024 7 7 0.000000901 0.000000840 0.000000013 8 7 0.000000196 0.000001332 0.000000010 9 7 -0.000000012 -0.000000004 -0.000000069 10 7 -0.000000837 -0.000001041 -0.000000111 11 6 0.000000658 0.000001090 0.000000062 12 6 -0.000000264 0.000001521 -0.000000121 13 6 0.000000162 0.000001278 0.000000034 14 6 0.000000362 0.000000744 -0.000000076 15 6 -0.000000221 0.000000091 -0.000000153 16 6 -0.000000056 -0.000000619 -0.000000016 17 6 -0.000000430 -0.000001094 0.000000100 18 6 -0.000001235 -0.000001161 -0.000000028 19 6 -0.000001197 -0.000000254 -0.000000046 20 6 -0.000001055 0.000000108 -0.000000201 21 6 -0.000000008 0.000000367 0.000000094 22 6 0.000000434 0.000000134 0.000000027 23 6 0.000001105 -0.000000519 0.000000049 24 6 0.000000499 -0.000000340 0.000000102 25 6 0.000000214 -0.000000448 0.000000036 26 6 0.000000662 -0.000000732 0.000000018 27 6 0.000000333 -0.000000956 0.000000046 28 6 -0.000000303 -0.000000816 -0.000000130 29 6 -0.000000723 -0.000000468 -0.000000101 30 6 -0.000000498 -0.000000462 -0.000000075 31 6 -0.000000664 -0.000000829 0.000000263 32 1 0.000000953 0.000000842 0.000000064 33 1 -0.000000724 0.000001833 -0.000000078 34 1 0.000000533 -0.000000785 0.000000075 35 1 -0.000001533 -0.000001385 -0.000000102 36 1 -0.000000400 0.000000797 -0.000000083 37 1 0.000001499 -0.000000789 0.000000127 38 1 0.000001166 -0.000000802 0.000000109 39 1 0.000000675 -0.000001054 0.000000091 40 1 -0.000001310 -0.000000422 -0.000000072 41 1 -0.000000813 -0.000000198 -0.000000052 42 1 -0.000000336 0.000001569 -0.000000064 43 1 0.000000593 0.000001682 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001833 RMS 0.000000705 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 0.000000062 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 26 62 DE= 2.05D-11 DEPred=-6.86D-12 R=-2.98D+00 Trust test=-2.98D+00 RLast= 5.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00188 0.00227 0.00347 0.00903 0.01174 Eigenvalues --- 0.01284 0.01504 0.01581 0.01702 0.01810 Eigenvalues --- 0.01868 0.01915 0.01967 0.02015 0.02099 Eigenvalues --- 0.02109 0.02153 0.02158 0.02174 0.02200 Eigenvalues --- 0.02209 0.02215 0.02243 0.02255 0.02392 Eigenvalues --- 0.02485 0.02545 0.02564 0.02618 0.02729 Eigenvalues --- 0.03034 0.03515 0.04471 0.05048 0.05546 Eigenvalues --- 0.05695 0.05848 0.06436 0.06915 0.07206 Eigenvalues --- 0.07720 0.08099 0.09246 0.10625 0.12612 Eigenvalues --- 0.12827 0.14384 0.15747 0.15848 0.15925 Eigenvalues --- 0.15993 0.16004 0.16008 0.16029 0.16099 Eigenvalues --- 0.16371 0.17557 0.18585 0.19669 0.20961 Eigenvalues --- 0.22002 0.22467 0.22895 0.22950 0.23854 Eigenvalues --- 0.24148 0.24427 0.24561 0.24890 0.24990 Eigenvalues --- 0.25440 0.25544 0.25951 0.26710 0.27894 Eigenvalues --- 0.29413 0.30051 0.30989 0.31436 0.32517 Eigenvalues --- 0.33223 0.33833 0.34345 0.34664 0.34898 Eigenvalues --- 0.34977 0.35183 0.35276 0.35313 0.35413 Eigenvalues --- 0.35429 0.35507 0.35589 0.35816 0.36002 Eigenvalues --- 0.36056 0.36321 0.36858 0.40405 0.42350 Eigenvalues --- 0.42487 0.43551 0.44361 0.45829 0.46307 Eigenvalues --- 0.46646 0.47696 0.48138 0.48997 0.50160 Eigenvalues --- 0.50775 0.51050 0.51135 0.52802 0.53606 Eigenvalues --- 0.54076 0.56759 0.57492 0.58432 0.60599 Eigenvalues --- 0.64492 0.68353 1.28524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-7.08682560D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88006804D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29373 R2 3.24114 -0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 -0.00000 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2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 -0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 -0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 0.00000 0.00000 0.00000 0.00000 1.55291 A2 1.86620 0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 -0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 -0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 -0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A11 2.12359 -0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 -0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 -0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90440 0.00000 0.00000 -0.00000 -0.00000 1.90440 A18 1.95828 -0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A20 1.90840 -0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 0.00000 0.00000 0.00000 0.00000 1.97400 A22 2.01215 0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 -0.00000 0.00000 -0.00000 -0.00000 2.00480 A24 2.11733 -0.00000 0.00000 0.00000 0.00000 2.11733 A25 2.10779 -0.00000 0.00000 -0.00000 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-0.00717 D96 3.13519 -0.00000 0.00000 0.00000 0.00000 3.13519 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D100 -0.01126 0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13370 0.00000 0.00000 0.00000 0.00000 3.13371 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 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 0.000032 0.000004 NO Predicted change in Energy=-2.119814D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675966 5.266858 7.282237 2 9 0 -1.112111 8.030618 3.892228 3 9 0 3.895925 9.710006 3.958769 4 8 0 3.114753 5.646235 4.846705 5 1 0 3.306557 5.419896 3.914990 6 7 0 5.274074 7.430740 0.934985 7 7 0 4.410526 6.014501 2.459433 8 7 0 4.980442 7.078950 3.073784 9 7 0 2.050523 7.512677 8.466842 10 7 0 -0.484171 9.387379 15.401908 11 6 0 4.610248 6.276163 1.179768 12 6 0 5.484011 7.909624 2.148419 13 6 0 4.949459 7.185152 4.522139 14 6 0 3.544684 6.939811 5.041682 15 6 0 2.434315 8.036713 4.932850 16 6 0 1.071792 7.565207 4.585919 17 6 0 0.122048 8.444063 4.215690 18 6 0 0.362445 9.864354 4.399312 19 6 0 1.650030 10.255209 4.347619 20 6 0 2.671529 9.404779 4.441692 21 6 0 3.085503 7.562560 6.293820 22 6 0 2.306316 6.890293 7.353249 23 6 0 1.026404 5.483210 8.854802 24 6 0 1.324885 6.728193 9.334690 25 6 0 0.937755 7.281966 10.646721 26 6 0 0.400383 6.469926 11.652738 27 6 0 0.030953 7.006649 12.875468 28 6 0 0.201113 8.375250 13.112428 29 6 0 0.743931 9.195424 12.117800 30 6 0 1.108021 8.648373 10.897411 31 6 0 -0.177919 8.935550 14.378851 32 1 0 4.264361 5.609140 0.403790 33 1 0 5.980185 8.834844 2.399886 34 1 0 0.846365 6.508847 4.649422 35 1 0 -0.458757 10.489145 4.744739 36 1 0 3.720710 8.340016 6.705880 37 1 0 0.459386 4.694676 9.327255 38 1 0 0.277563 5.404648 11.490590 39 1 0 -0.383066 6.371215 13.650037 40 1 0 0.876407 10.255196 12.304029 41 1 0 1.529324 9.276661 10.121833 42 1 0 5.323223 8.167806 4.797212 43 1 0 5.598907 6.417475 4.951379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186898 0.000000 3 F 5.976222 5.282537 0.000000 4 O 2.854094 4.945977 4.232363 0.000000 5 H 3.744409 5.132350 4.330626 0.977809 0.000000 6 N 7.610280 7.063178 4.029593 4.811306 4.098176 7 N 5.594303 6.051210 4.021142 2.741115 1.921185 8 N 5.649276 6.220508 2.980240 2.945627 2.502395 9 N 2.566571 5.585482 5.343827 4.209702 5.164950 10 N 9.358095 11.606371 12.257029 11.762684 12.730272 11 C 6.846082 6.571221 4.474862 4.009955 3.148689 12 C 6.916756 6.823806 3.006786 4.244651 3.749777 13 C 4.691881 6.152579 2.793243 2.416558 2.486742 14 C 3.363177 4.919028 2.995005 1.377024 1.906903 15 C 3.710366 3.695953 2.425911 2.486927 2.940167 16 C 3.594102 2.338214 3.601279 2.814987 3.169650 17 C 4.681133 1.341161 3.988831 4.145155 4.401944 18 C 5.583329 2.407080 3.564181 5.056470 5.353090 19 C 5.787599 3.575697 2.343607 4.861805 5.129475 20 C 5.116857 4.062777 1.351120 3.806197 4.069394 21 C 2.869497 4.858671 3.274259 2.401520 3.209160 22 C 1.742964 4.996464 4.690431 2.912734 3.870940 23 C 1.715139 5.974084 7.076094 4.522458 5.441034 24 C 2.543879 6.103742 6.663482 4.951391 5.917078 25 C 3.990660 7.098282 7.705508 6.407427 7.375278 26 C 4.709115 8.059089 9.050641 7.373491 8.331936 27 C 6.084174 9.113381 10.087302 8.707559 9.671480 28 C 6.769669 9.319626 9.961058 9.179270 10.147451 29 C 6.299602 8.512444 8.761829 8.431273 9.386573 30 C 4.982639 7.374496 7.552763 7.046336 8.000676 31 C 8.201105 10.566971 11.214905 10.607690 11.575568 32 H 7.357308 6.851218 5.439736 4.589386 3.644410 33 H 7.422545 7.292086 2.745937 4.936076 4.594094 34 H 3.026960 2.593214 4.474845 2.434872 2.788862 35 H 6.186131 2.682909 4.493112 6.019480 6.368937 36 H 3.735969 5.600761 3.074767 3.328689 4.060503 37 H 2.447357 6.567924 8.110733 5.294504 6.158323 38 H 4.436749 8.158555 9.399839 7.228362 8.158722 39 H 6.782927 9.924715 11.107564 9.500474 10.454161 40 H 7.123286 8.925320 8.891461 9.047894 9.983072 41 H 4.915621 6.880246 6.616037 6.597011 7.520512 42 H 5.281414 6.500103 2.262420 3.352329 3.520834 43 H 4.705983 6.982964 3.837471 2.603226 2.706313 6 7 8 9 10 6 N 0.000000 7 N 2.252861 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193098 6.625943 6.152856 0.000000 10 N 15.693236 14.242262 13.681137 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821932 15.424073 12 C 1.321297 2.200134 1.341604 7.202006 14.610200 13 C 3.610174 2.432206 1.452574 4.906301 12.358945 14 C 4.482941 2.876437 2.439957 3.780531 11.382291 15 C 4.941088 3.756666 3.294875 3.593190 10.951851 16 C 5.568354 4.251326 4.219069 4.002779 11.078220 17 C 6.191382 5.232423 5.174116 4.760125 11.242279 18 C 6.484453 5.913667 5.553503 4.992474 11.045424 19 C 5.723407 5.400851 4.775241 4.964864 11.291822 20 C 4.792396 4.295048 3.551300 4.490827 11.405485 21 C 5.790019 4.342199 3.767401 2.407426 9.951372 22 C 7.091811 5.398532 5.049789 1.301108 8.877115 23 C 9.195600 7.255019 7.183382 2.306094 7.771034 24 C 9.308314 7.569657 7.258449 1.376635 6.866956 25 C 10.636898 8.983223 8.586845 2.458322 5.391331 26 C 11.812969 10.040195 9.744040 3.736338 4.832209 27 C 13.047808 11.342786 10.980696 4.875521 3.509434 28 C 13.225624 11.695238 11.193604 5.074033 2.595330 29 C 12.193918 10.809544 10.208904 4.227092 3.511474 30 C 10.866855 9.436275 8.869491 2.843550 4.834429 31 C 14.585136 13.101865 12.564243 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575392 16.179221 33 H 2.148496 3.228267 2.129973 7.348356 14.530856 34 H 5.852480 4.212324 4.460745 4.126786 11.210362 35 H 7.532158 6.996783 6.633732 5.386084 10.714000 36 H 6.045076 4.890416 4.045903 2.564177 9.715910 37 H 10.054723 8.032461 8.076548 3.348605 7.733898 38 H 11.852887 9.950633 9.785856 4.090259 5.633898 39 H 13.957019 12.179302 11.879615 5.838733 3.489487 40 H 12.512880 11.286698 10.589101 4.860448 3.493013 41 H 10.091023 8.812229 8.149549 2.474324 5.652045 42 H 3.932235 3.306803 2.067199 4.960439 12.152069 43 H 4.154954 2.790060 2.084566 5.113607 12.451414 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480340 2.538730 0.000000 14 C 4.060817 3.615592 1.517732 0.000000 15 C 4.681863 4.131568 2.686966 1.564595 0.000000 16 C 5.077812 5.052496 3.896769 2.591145 1.482953 17 C 5.836142 5.771472 4.998266 3.828769 2.454961 18 C 6.425295 5.926039 5.313559 4.369466 2.813819 19 C 5.884810 5.003765 4.510204 3.881147 2.424731 20 C 4.918030 3.924875 3.181537 2.682993 1.472789 21 C 5.489371 4.801838 2.599158 1.471908 1.581489 22 C 6.617940 6.182802 3.884371 2.622851 2.681231 23 C 8.507577 8.410311 6.087605 4.796176 4.887157 24 C 8.803448 8.386692 6.042102 4.837583 4.724327 25 C 10.204021 9.658340 7.322134 6.191090 5.954633 26 C 11.289092 10.874194 8.488291 7.335767 7.193650 27 C 12.581453 12.067344 9.695446 8.585975 8.361960 28 C 12.893216 12.179299 9.887173 8.853072 8.485712 29 C 11.962902 11.113514 8.911887 7.937471 7.471514 30 C 10.598375 9.810194 7.585628 6.568566 6.140779 31 C 14.290370 13.516414 11.247607 10.248095 9.841677 32 H 1.080138 3.134247 4.462507 4.878387 5.454774 33 H 3.148375 1.079562 2.878860 4.062254 4.430137 34 H 5.124398 5.452060 4.160405 2.760529 2.221777 35 H 7.493533 6.979348 6.341507 5.358496 3.797324 36 H 5.965624 4.905600 2.759032 2.181997 2.211434 37 H 9.279671 9.333726 7.032238 5.738103 5.863477 38 H 11.218054 10.984451 8.576486 7.390481 7.388051 39 H 13.433162 13.002943 10.602681 9.479151 9.311331 40 H 12.390458 11.395970 9.304447 8.417431 7.853854 41 H 9.922480 9.004648 6.886821 5.943944 5.411287 42 H 4.143977 2.666198 1.086726 2.175073 2.895060 43 H 3.901598 3.177467 1.093324 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761750 2.373265 1.346594 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640448 3.725284 4.037631 3.619205 2.644905 22 C 3.104460 4.126682 4.620543 4.559296 3.864348 23 C 4.749751 5.577264 6.283841 6.593602 6.128677 24 C 4.828610 5.531293 5.926193 6.116898 5.737508 25 C 6.068897 6.585895 6.784529 7.001871 6.783413 26 C 7.182643 7.699635 8.008481 8.321944 8.109910 27 C 8.373288 8.778737 8.951066 9.268158 9.157087 28 C 8.609042 8.897356 8.840919 9.080500 9.074389 29 C 7.713257 7.962074 7.756807 7.894293 7.917202 30 C 6.403865 6.757165 6.652802 6.765756 6.685283 31 C 9.967002 10.179459 10.037224 10.281464 10.348268 32 H 5.613278 6.302866 7.021110 6.631325 5.766163 33 H 5.521145 6.145537 6.051166 4.955941 3.929504 34 H 1.082010 2.111355 3.399435 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326616 36 H 3.480134 4.377470 4.349920 3.676557 2.713125 37 H 5.576312 6.348212 7.142800 7.558699 7.137743 38 H 7.278275 7.885836 8.377494 8.742633 8.450981 39 H 9.257455 9.672578 9.916336 10.283670 10.164973 40 H 8.175783 8.322889 7.931044 7.993931 8.109378 41 H 5.812466 6.128309 5.869773 5.857787 5.795261 42 H 4.299121 5.240869 5.257939 4.248733 2.947537 43 H 4.684615 5.885939 6.293352 5.539527 4.213467 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092760 4.721747 3.032154 2.508934 1.400089 27 C 7.277184 5.973752 4.413337 3.780067 2.421860 28 C 7.448059 6.309129 5.212713 4.271646 2.796002 29 C 6.485981 5.518661 4.950503 3.764364 2.421356 30 C 5.126644 4.133744 3.767913 2.485200 1.399609 31 C 8.826253 7.727456 6.624512 5.707399 4.231768 32 H 6.316487 7.332822 9.050957 9.468568 10.898728 33 H 5.016036 6.466406 8.799963 8.614018 9.790190 34 H 2.971211 3.096391 4.332386 4.714746 6.047616 35 H 4.850395 5.234662 6.645127 6.196273 6.860732 36 H 1.085227 2.126334 4.476438 3.904945 4.939083 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288682 4.841545 2.741224 2.737984 2.161548 39 H 8.219745 6.866714 5.076361 4.654756 3.404988 40 H 6.946438 6.154464 5.889950 4.632262 3.404487 41 H 4.473647 3.736780 4.030951 2.675085 2.145756 42 H 2.759266 4.155370 6.491052 6.216744 7.364360 43 H 3.070922 4.102888 6.084188 6.130026 7.410168 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925188 13.244528 13.626108 12.746485 11.371697 33 H 11.060846 12.184970 12.180618 11.044738 9.796973 34 H 7.017610 8.281336 8.690356 7.937560 6.609341 35 H 8.038202 8.858688 8.655761 7.581702 6.610492 36 H 6.244455 7.311361 7.309765 6.235529 4.948754 37 H 2.926237 4.256594 5.285912 5.303286 4.303236 38 H 1.084525 2.131927 3.385363 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405001 3.871143 40 H 3.870277 3.405054 2.154931 1.084135 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609030 9.727006 9.768412 8.695799 7.430431 43 H 8.481486 9.702599 9.978566 9.090950 7.778191 31 32 33 34 35 31 C 0.000000 32 H 15.036661 0.000000 33 H 13.469521 4.163366 0.000000 34 H 10.079674 5.524270 6.068508 0.000000 35 H 9.762614 8.060156 7.049469 4.189893 0.000000 36 H 8.627193 6.889816 4.887910 3.980459 5.092423 37 H 6.626446 9.743834 9.777968 5.032205 7.444347 38 H 4.584407 11.783611 11.266190 6.953011 8.479433 39 H 2.673774 14.058535 13.157749 9.085236 9.811596 40 H 2.675435 13.216646 11.232008 8.522267 7.679861 41 H 4.599264 10.741112 8.923780 6.170454 5.859669 42 H 11.075189 5.193276 2.573657 4.776635 6.230783 43 H 11.339737 4.807805 3.535416 4.763001 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549446 0.000000 38 H 6.585218 2.284105 0.000000 39 H 8.302920 4.712426 2.456400 0.000000 40 H 6.564850 6.320955 4.954605 4.299223 0.000000 41 H 4.165119 4.771866 4.293353 4.954500 2.479074 42 H 2.498143 7.499390 8.825817 10.684662 8.971269 43 H 3.209682 6.966420 8.491395 10.557121 9.544190 41 42 43 41 H 0.000000 42 H 6.631352 0.000000 43 H 7.174262 1.778603 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): 0.3240877 0.0641935 0.0618321 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 2862.2134184272 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 = 2862.1793262149 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000028 -0.000012 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 990 509. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1947 1826. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001153 -0.000000214 -0.000000032 2 9 -0.000000337 -0.000001842 -0.000000002 3 9 -0.000001168 0.000000738 -0.000000138 4 8 0.000001106 0.000000394 0.000000038 5 1 0.000001031 0.000000505 0.000000085 6 7 0.000000302 0.000001280 -0.000000027 7 7 0.000000579 0.000001002 0.000000239 8 7 0.000000200 0.000001088 -0.000000268 9 7 0.000000066 0.000000013 0.000000138 10 7 -0.000000815 -0.000001020 0.000000014 11 6 0.000000578 0.000001303 0.000000029 12 6 -0.000000309 0.000001591 -0.000000034 13 6 0.000000173 0.000001371 0.000000033 14 6 0.000000284 0.000000497 0.000000096 15 6 -0.000000454 0.000000092 0.000000063 16 6 0.000000029 -0.000000697 -0.000000011 17 6 -0.000000318 -0.000001117 -0.000000010 18 6 -0.000001270 -0.000001013 -0.000000105 19 6 -0.000001518 -0.000000296 -0.000000093 20 6 -0.000000708 0.000000164 0.000000002 21 6 0.000000069 0.000000522 -0.000000098 22 6 0.000000236 -0.000000095 0.000000036 23 6 0.000001168 -0.000000470 0.000000155 24 6 0.000000442 -0.000000248 -0.000000040 25 6 0.000000185 -0.000000465 0.000000014 26 6 0.000000631 -0.000000689 0.000000047 27 6 0.000000384 -0.000000790 0.000000066 28 6 -0.000000344 -0.000000761 0.000000042 29 6 -0.000000810 -0.000000576 0.000000033 30 6 -0.000000502 -0.000000439 -0.000000043 31 6 -0.000000573 -0.000000970 -0.000000152 32 1 0.000000921 0.000000810 0.000000060 33 1 -0.000000678 0.000001732 -0.000000123 34 1 0.000000522 -0.000000705 0.000000044 35 1 -0.000001482 -0.000001439 -0.000000076 36 1 -0.000000330 0.000000776 -0.000000014 37 1 0.000001529 -0.000000788 0.000000108 38 1 0.000001191 -0.000000796 0.000000096 39 1 0.000000727 -0.000001038 0.000000090 40 1 -0.000001311 -0.000000475 -0.000000083 41 1 -0.000000843 -0.000000208 -0.000000072 42 1 -0.000000323 0.000001578 -0.000000077 43 1 0.000000589 0.000001700 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001842 RMS 0.000000703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000058 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 26 63 DE= -1.41D-11 DEPred=-2.12D-11 R= 6.65D-01 Trust test= 6.65D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00197 0.00244 0.00336 0.00919 0.01155 Eigenvalues --- 0.01274 0.01494 0.01574 0.01691 0.01809 Eigenvalues --- 0.01868 0.01920 0.01971 0.02014 0.02100 Eigenvalues --- 0.02109 0.02153 0.02156 0.02167 0.02198 Eigenvalues --- 0.02206 0.02215 0.02240 0.02251 0.02384 Eigenvalues --- 0.02489 0.02545 0.02566 0.02614 0.02661 Eigenvalues --- 0.03006 0.03512 0.04476 0.05157 0.05507 Eigenvalues --- 0.05745 0.05849 0.06438 0.06924 0.07274 Eigenvalues --- 0.07705 0.08098 0.09246 0.10681 0.12506 Eigenvalues --- 0.12812 0.14291 0.15716 0.15844 0.15908 Eigenvalues --- 0.15994 0.16004 0.16007 0.16029 0.16114 Eigenvalues --- 0.16354 0.17541 0.18568 0.19646 0.20980 Eigenvalues --- 0.21991 0.22509 0.22853 0.22935 0.23818 Eigenvalues --- 0.24159 0.24441 0.24533 0.24910 0.24990 Eigenvalues --- 0.25414 0.25543 0.25949 0.26805 0.27824 Eigenvalues --- 0.29369 0.30051 0.30812 0.31429 0.32561 Eigenvalues --- 0.33190 0.33746 0.34330 0.34644 0.34862 Eigenvalues --- 0.34970 0.35184 0.35272 0.35314 0.35413 Eigenvalues --- 0.35428 0.35504 0.35607 0.35811 0.36000 Eigenvalues --- 0.36062 0.36335 0.36652 0.40210 0.42272 Eigenvalues --- 0.42477 0.43368 0.44065 0.45834 0.46400 Eigenvalues --- 0.46635 0.47749 0.48141 0.48972 0.49964 Eigenvalues --- 0.50758 0.50974 0.51078 0.52791 0.53614 Eigenvalues --- 0.54087 0.56758 0.57634 0.58424 0.60728 Eigenvalues --- 0.64469 0.68432 1.28506 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-6.25979785D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96559197D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002705 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 -0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 0.00000 0.00000 -0.00000 -0.00000 2.95666 R22 2.78150 -0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80238 -0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 -0.00000 0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 -0.00000 0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 -0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54469 0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 -0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 0.00000 0.00000 0.00000 0.00000 2.79109 R33 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 0.00000 0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 -0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 -0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86620 -0.00000 0.00000 -0.00000 -0.00000 1.86620 A3 1.79354 -0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 -0.00000 0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 -0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A12 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 -0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 -0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90440 -0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A20 1.90840 0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 -0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 0.00000 0.00000 0.00000 0.00000 2.01216 A23 2.00480 0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11733 0.00000 0.00000 -0.00000 -0.00000 2.11732 A25 2.10779 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3.13519 0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 0.00000 -0.00000 -0.00000 -0.01126 D101 -0.00155 -0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 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 0.000027 0.000004 NO Predicted change in Energy=-2.216284D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675927 5.266871 7.282228 2 9 0 -1.112109 8.030599 3.892175 3 9 0 3.895918 9.710001 3.958759 4 8 0 3.114751 5.646233 4.846712 5 1 0 3.306544 5.419900 3.914994 6 7 0 5.274122 7.430739 0.935005 7 7 0 4.410508 6.014525 2.459437 8 7 0 4.980445 7.078956 3.073797 9 7 0 2.050504 7.512683 8.466841 10 7 0 -0.484114 9.387364 15.401940 11 6 0 4.610258 6.276181 1.179775 12 6 0 5.484054 7.909616 2.148442 13 6 0 4.949453 7.185156 4.522153 14 6 0 3.544675 6.939811 5.041687 15 6 0 2.434304 8.036710 4.932839 16 6 0 1.071786 7.565198 4.585895 17 6 0 0.122044 8.444050 4.215650 18 6 0 0.362434 9.864342 4.399270 19 6 0 1.650019 10.255200 4.347589 20 6 0 2.671520 9.404774 4.441676 21 6 0 3.085481 7.562566 6.293818 22 6 0 2.306289 6.890301 7.353245 23 6 0 1.026373 5.483222 8.854797 24 6 0 1.324865 6.728200 9.334689 25 6 0 0.937748 7.281969 10.646725 26 6 0 0.400393 6.469925 11.652747 27 6 0 0.030979 7.006643 12.875484 28 6 0 0.201138 8.375244 13.112446 29 6 0 0.743937 9.195423 12.117812 30 6 0 1.108012 8.648377 10.897416 31 6 0 -0.177877 8.935539 14.378876 32 1 0 4.264363 5.609170 0.403792 33 1 0 5.980251 8.834821 2.399918 34 1 0 0.846362 6.508838 4.649399 35 1 0 -0.458773 10.489132 4.744686 36 1 0 3.720683 8.340024 6.705880 37 1 0 0.459351 4.694690 9.327249 38 1 0 0.277577 5.404646 11.490598 39 1 0 -0.383025 6.371206 13.650059 40 1 0 0.876412 10.255195 12.304042 41 1 0 1.529302 9.276668 10.121834 42 1 0 5.323213 8.167810 4.797229 43 1 0 5.598899 6.417479 4.951397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186888 0.000000 3 F 5.976221 5.282533 0.000000 4 O 2.854097 4.945977 4.232363 0.000000 5 H 3.744409 5.132326 4.330617 0.977809 0.000000 6 N 7.610294 7.063188 4.029587 4.811320 4.098191 7 N 5.594304 6.051165 4.021108 2.741114 1.921188 8 N 5.649282 6.220497 2.980227 2.945630 2.502404 9 N 2.566571 5.585511 5.343834 4.209702 5.164948 10 N 9.358095 11.606459 12.257046 11.762683 12.730270 11 C 6.846089 6.571193 4.474835 4.009963 3.148699 12 C 6.916769 6.823827 3.006794 4.244663 3.749792 13 C 4.691887 6.152575 2.793240 2.416558 2.486748 14 C 3.363178 4.919027 2.995005 1.377024 1.906902 15 C 3.710360 3.695953 2.425912 2.486927 2.940155 16 C 3.594093 2.338214 3.601277 2.814988 3.169630 17 C 4.681124 1.341161 3.988828 4.145155 4.401922 18 C 5.583320 2.407081 3.564180 5.056471 5.353072 19 C 5.787591 3.575696 2.343607 4.861804 5.129459 20 C 5.116853 4.062777 1.351119 3.806197 4.069382 21 C 2.869497 4.858674 3.274261 2.401521 3.209157 22 C 1.742964 4.996472 4.690433 2.912735 3.870938 23 C 1.715139 5.974099 7.076097 4.522460 5.441033 24 C 2.543879 6.103773 6.663488 4.951392 5.917077 25 C 3.990660 7.098332 7.705518 6.407427 7.375276 26 C 4.709115 8.059147 9.050649 7.373488 8.331932 27 C 6.084174 9.113451 10.087314 8.707557 9.671477 28 C 6.769669 9.319699 9.961072 9.179270 10.147449 29 C 6.299602 8.512510 8.761845 8.431275 9.386573 30 C 4.982639 7.374550 7.552776 7.046338 8.000676 31 C 8.201105 10.567053 11.214920 10.607689 11.575566 32 H 7.357313 6.851174 5.439702 4.589392 3.644418 33 H 7.422561 7.292130 2.745973 4.936090 4.594110 34 H 3.026954 2.593213 4.474843 2.434873 2.788841 35 H 6.186120 2.682910 4.493112 6.019481 6.368918 36 H 3.735970 5.600764 3.074771 3.328689 4.060502 37 H 2.447358 6.567938 8.110735 5.294506 6.158323 38 H 4.436749 8.158609 9.399845 7.228357 8.158716 39 H 6.782927 9.924790 11.107574 9.500470 10.454156 40 H 7.123286 8.925388 8.891479 9.047898 9.983072 41 H 4.915621 6.880290 6.616053 6.597016 7.520513 42 H 5.281417 6.500102 2.262422 3.352329 3.520839 43 H 4.705994 6.982961 3.837470 2.603224 2.706324 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354725 0.000000 9 N 8.193106 6.625934 6.152852 0.000000 10 N 15.693243 14.242252 13.681127 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821931 15.424073 12 C 1.321297 2.200134 1.341604 7.202013 14.610201 13 C 3.610174 2.432208 1.452575 4.906296 12.358929 14 C 4.482950 2.876428 2.439957 3.780530 11.382288 15 C 4.941098 3.756639 3.294869 3.593198 10.951871 16 C 5.568366 4.251291 4.219062 4.002798 11.078264 17 C 6.191392 5.232380 5.174106 4.760150 11.242346 18 C 6.484461 5.913624 5.553493 4.992497 11.045492 19 C 5.723411 5.400810 4.775229 4.964879 11.291870 20 C 4.792400 4.295013 3.551289 4.490838 11.405512 21 C 5.790026 4.342189 3.767399 2.407425 9.951371 22 C 7.091820 5.398526 5.049789 1.301108 8.877114 23 C 9.195614 7.255018 7.183385 2.306094 7.771034 24 C 9.308324 7.569651 7.258447 1.376635 6.866956 25 C 10.636907 8.983216 8.586841 2.458322 5.391330 26 C 11.812976 10.040188 9.744033 3.736337 4.832209 27 C 13.047815 11.342778 10.980688 4.875520 3.509434 28 C 13.225632 11.695230 11.193597 5.074033 2.595330 29 C 12.193927 10.809536 10.208899 4.227093 3.511474 30 C 10.866865 9.436268 8.869489 2.843552 4.834429 31 C 14.585143 13.101856 12.564234 6.476292 1.159563 32 H 2.149399 2.100321 3.130811 8.575389 16.179222 33 H 2.148496 3.228266 2.129973 7.348368 14.530859 34 H 5.852494 4.212294 4.460740 4.126806 11.210406 35 H 7.532166 6.996740 6.633721 5.386108 10.714084 36 H 6.045078 4.890407 4.045901 2.564172 9.715899 37 H 10.054738 8.032462 8.076551 3.348605 7.733898 38 H 11.852893 9.950625 9.785848 4.090256 5.633898 39 H 13.957024 12.179294 11.879606 5.838731 3.489487 40 H 12.512890 11.286689 10.589098 4.860450 3.493012 41 H 10.091034 8.812222 8.149549 2.474328 5.652045 42 H 3.932233 3.306802 2.067198 4.960431 12.152047 43 H 4.154947 2.790074 2.084567 5.113602 12.451389 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060817 3.615603 1.517732 0.000000 15 C 4.681851 4.131585 2.686965 1.564595 0.000000 16 C 5.077795 5.052515 3.896767 2.591145 1.482953 17 C 5.836116 5.771492 4.998263 3.828769 2.454961 18 C 6.425267 5.926059 5.313556 4.369466 2.813820 19 C 5.884781 5.003783 4.510201 3.881146 2.424731 20 C 4.918007 3.924891 3.181534 2.682993 1.472790 21 C 5.489368 4.801847 2.599158 1.471908 1.581488 22 C 6.617941 6.182812 3.884371 2.622851 2.681232 23 C 8.507583 8.410322 6.087605 4.796176 4.887159 24 C 8.803451 8.386700 6.042098 4.837582 4.724334 25 C 10.204022 9.658346 7.322126 6.191089 5.954645 26 C 11.289094 10.874196 8.488279 7.335763 7.193662 27 C 12.581454 12.067346 9.695432 8.585971 8.361975 28 C 12.893216 12.179302 9.887160 8.853070 8.485729 29 C 11.962903 11.113521 8.911878 7.937471 7.471532 30 C 10.598376 9.810202 7.585622 6.568567 6.140795 31 C 14.290370 13.516416 11.247592 10.248093 9.841696 32 H 1.080138 3.134247 4.462508 4.878384 5.454754 33 H 3.148375 1.079562 2.878857 4.062270 4.430170 34 H 5.124386 5.452078 4.160403 2.760529 2.221777 35 H 7.493505 6.979368 6.341505 5.358496 3.797324 36 H 5.965620 4.905605 2.759032 2.181997 2.211434 37 H 9.279680 9.333738 7.032239 5.738104 5.863478 38 H 11.218055 10.984451 8.576472 7.390474 7.388060 39 H 13.433163 13.002943 10.602665 9.479145 9.311346 40 H 12.390458 11.395978 9.304439 8.417433 7.853873 41 H 9.922481 9.004659 6.886820 5.943948 5.411302 42 H 4.143976 2.666197 1.086726 2.175073 2.895060 43 H 3.901603 3.177455 1.093324 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761748 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640450 3.725286 4.037632 3.619204 2.644905 22 C 3.104465 4.126688 4.620548 4.559299 3.864350 23 C 4.749759 5.577275 6.283849 6.593606 6.128680 24 C 4.828629 5.531318 5.926215 6.116913 5.737517 25 C 6.068924 6.585934 6.784566 7.001896 6.783428 26 C 7.182673 7.699679 8.008524 8.321972 8.109927 27 C 8.373324 8.778790 8.951119 9.268194 9.157107 28 C 8.609081 8.897413 8.840977 9.080540 9.074413 29 C 7.713293 7.962127 7.756861 7.894332 7.917226 30 C 6.403896 6.757209 6.652846 6.765788 6.685303 31 C 9.967044 10.179522 10.037288 10.281509 10.348294 32 H 5.613251 6.302826 7.021067 6.631285 5.766131 33 H 5.521183 6.145581 6.051213 4.955987 3.929544 34 H 1.082010 2.111355 3.399435 3.843460 3.429401 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480136 4.377473 4.349923 3.676559 2.713126 37 H 5.576319 6.348222 7.142806 7.558702 7.137745 38 H 7.278302 7.885875 8.377531 8.742657 8.450993 39 H 9.257492 9.672633 9.916391 10.283707 10.164994 40 H 8.175820 8.322943 7.931101 7.993973 8.109403 41 H 5.812493 6.128347 5.869812 5.857816 5.795280 42 H 4.299120 5.240868 5.257939 4.248733 2.947537 43 H 4.684613 5.885937 6.293352 5.539525 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092758 4.721745 3.032155 2.508934 1.400089 27 C 7.277182 5.973751 4.413338 3.780067 2.421860 28 C 7.448058 6.309129 5.212713 4.271646 2.796001 29 C 6.485982 5.518662 4.950502 3.764364 2.421356 30 C 5.126645 4.133745 3.767913 2.485200 1.399609 31 C 8.826252 7.727455 6.624512 5.707398 4.231768 32 H 6.316480 7.332820 9.050963 9.468569 10.898730 33 H 5.016052 6.466421 8.799976 8.614030 9.790199 34 H 2.971214 3.096398 4.332397 4.714767 6.047645 35 H 4.850395 5.234666 6.645134 6.196297 6.860775 36 H 1.085227 2.126333 4.476436 3.904940 4.939076 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288678 4.841543 2.741226 2.737983 2.161548 39 H 8.219742 6.866712 5.076362 4.654756 3.404988 40 H 6.946440 6.154465 5.889949 4.632262 3.404487 41 H 4.473651 3.736783 4.030950 2.675085 2.145756 42 H 2.759265 4.155368 6.491049 6.216736 7.364348 43 H 3.070926 4.102891 6.084190 6.130021 7.410157 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925191 13.244531 13.626109 12.746485 11.371696 33 H 11.060850 12.184973 12.180624 11.044748 9.796986 34 H 7.017642 8.281373 8.690394 7.937595 6.609372 35 H 8.038253 8.858751 8.655831 7.581767 6.610543 36 H 6.244446 7.311351 7.309756 6.235522 4.948748 37 H 2.926240 4.256596 5.285913 5.303285 4.303235 38 H 1.084525 2.131928 3.385363 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871143 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609014 9.726987 9.768394 8.695786 7.430421 43 H 8.481469 9.702577 9.978546 9.090936 7.778182 31 32 33 34 35 31 C 0.000000 32 H 15.036662 0.000000 33 H 13.469525 4.163366 0.000000 34 H 10.079715 5.524248 6.068539 0.000000 35 H 9.762693 8.060112 7.049518 4.189892 0.000000 36 H 8.627183 6.889809 4.887921 3.980462 5.092426 37 H 6.626447 9.743843 9.777982 5.032216 7.444354 38 H 4.584407 11.783615 11.266191 6.953040 8.479478 39 H 2.673774 14.058538 13.157748 9.085275 9.811663 40 H 2.675435 13.216645 11.232021 8.522303 7.679929 41 H 4.599264 10.741110 8.923798 6.170481 5.859713 42 H 11.075169 5.193274 2.573655 4.776635 6.230783 43 H 11.339714 4.807813 3.535394 4.762999 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549444 0.000000 38 H 6.585208 2.284110 0.000000 39 H 8.302909 4.712429 2.456400 0.000000 40 H 6.564844 6.320953 4.954605 4.299223 0.000000 41 H 4.165117 4.771864 4.293353 4.954500 2.479074 42 H 2.498141 7.499387 8.825798 10.684641 8.971257 43 H 3.209686 6.966422 8.491375 10.557096 9.544177 41 42 43 41 H 0.000000 42 H 6.631346 0.000000 43 H 7.174260 1.778603 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): 0.3240869 0.0641933 0.0618321 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 2862.2127723389 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 = 2862.1786801294 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1118. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 2451 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1118. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1800 1307. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001225 -0.000000305 0.000000204 2 9 -0.000000190 -0.000001771 0.000000090 3 9 -0.000001291 0.000000689 0.000000014 4 8 0.000000800 0.000000555 0.000000123 5 1 0.000001187 0.000000394 -0.000000036 6 7 -0.000000145 0.000001444 -0.000000296 7 7 0.000001084 0.000001067 0.000000131 8 7 0.000000281 0.000001010 -0.000000026 9 7 -0.000000049 0.000000040 -0.000000000 10 7 -0.000000895 -0.000001001 -0.000000052 11 6 0.000000566 0.000000976 0.000000263 12 6 -0.000000471 0.000001581 0.000000229 13 6 0.000000096 0.000001327 -0.000000184 14 6 0.000000485 0.000000737 -0.000000183 15 6 -0.000000030 0.000000205 -0.000000104 16 6 -0.000000082 -0.000000681 -0.000000038 17 6 -0.000000707 -0.000001042 -0.000000009 18 6 -0.000001113 -0.000001100 -0.000000043 19 6 -0.000001149 -0.000000487 0.000000018 20 6 -0.000000997 0.000000325 -0.000000337 21 6 0.000000004 0.000000390 0.000000053 22 6 0.000000473 0.000000094 0.000000082 23 6 0.000001118 -0.000000519 0.000000050 24 6 0.000000502 -0.000000392 0.000000024 25 6 0.000000252 -0.000000457 0.000000040 26 6 0.000000645 -0.000000739 0.000000124 27 6 0.000000338 -0.000000710 0.000000052 28 6 -0.000000362 -0.000000725 0.000000061 29 6 -0.000000809 -0.000000637 0.000000099 30 6 -0.000000503 -0.000000391 -0.000000037 31 6 -0.000000530 -0.000001023 -0.000000188 32 1 0.000000953 0.000000829 -0.000000000 33 1 -0.000000669 0.000001941 -0.000000115 34 1 0.000000505 -0.000000928 0.000000103 35 1 -0.000001564 -0.000001383 -0.000000064 36 1 -0.000000410 0.000000795 -0.000000065 37 1 0.000001486 -0.000000775 0.000000123 38 1 0.000001158 -0.000000816 0.000000075 39 1 0.000000655 -0.000001034 0.000000031 40 1 -0.000001303 -0.000000462 -0.000000097 41 1 -0.000000770 -0.000000209 -0.000000074 42 1 -0.000000320 0.000001515 -0.000000059 43 1 0.000000547 0.000001675 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001941 RMS 0.000000711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000559 RMS 0.000000128 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 26 64 DE= 1.36D-11 DEPred=-2.22D-11 R=-6.16D-01 Trust test=-6.16D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00196 0.00225 0.00426 0.00915 0.01147 Eigenvalues --- 0.01272 0.01528 0.01611 0.01697 0.01813 Eigenvalues --- 0.01867 0.01955 0.01978 0.02019 0.02100 Eigenvalues --- 0.02115 0.02153 0.02159 0.02170 0.02199 Eigenvalues --- 0.02209 0.02220 0.02238 0.02259 0.02390 Eigenvalues --- 0.02490 0.02543 0.02573 0.02602 0.02861 Eigenvalues --- 0.03161 0.03639 0.04683 0.05057 0.05467 Eigenvalues --- 0.05643 0.05875 0.06427 0.06933 0.07274 Eigenvalues --- 0.07683 0.08077 0.09241 0.10698 0.12623 Eigenvalues --- 0.12754 0.14341 0.15734 0.15845 0.15918 Eigenvalues --- 0.15996 0.16005 0.16006 0.16025 0.16102 Eigenvalues --- 0.16379 0.17544 0.18634 0.19717 0.20956 Eigenvalues --- 0.21989 0.22368 0.22880 0.22933 0.23827 Eigenvalues --- 0.24145 0.24431 0.24545 0.24895 0.24995 Eigenvalues --- 0.25369 0.25457 0.25949 0.26494 0.27788 Eigenvalues --- 0.29461 0.29991 0.30941 0.31428 0.32544 Eigenvalues --- 0.33147 0.33701 0.34305 0.34619 0.34876 Eigenvalues --- 0.34976 0.35180 0.35274 0.35312 0.35410 Eigenvalues --- 0.35427 0.35504 0.35575 0.35824 0.36023 Eigenvalues --- 0.36090 0.36315 0.36602 0.40199 0.42286 Eigenvalues --- 0.42475 0.43487 0.44073 0.45838 0.46263 Eigenvalues --- 0.46640 0.47754 0.48127 0.49002 0.49916 Eigenvalues --- 0.50733 0.51024 0.51154 0.52840 0.53703 Eigenvalues --- 0.54111 0.56747 0.57704 0.58525 0.60622 Eigenvalues --- 0.64452 0.68353 1.28452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.93924536D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95540506D-03 Quartic linear search produced a step of -0.55323. Iteration 1 RMS(Cart)= 0.00002775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 -0.00000 0.00000 3.29372 R2 3.24114 -0.00000 -0.00000 0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 -0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 0.00000 -0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 0.00000 -0.00000 2.74497 R13 2.45874 0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 0.00000 -0.00000 0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 -0.00000 -0.00000 0.00000 0.00000 2.05362 R20 2.06608 -0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 -0.00000 0.00000 -0.00000 -0.00000 2.95666 R22 2.78150 0.00000 -0.00000 0.00000 0.00000 2.78150 R23 2.80238 0.00000 -0.00000 0.00000 0.00000 2.80238 R24 2.78317 -0.00000 -0.00000 0.00000 -0.00000 2.78317 R25 2.98858 -0.00000 0.00000 -0.00000 0.00000 2.98858 R26 2.54340 0.00000 0.00000 -0.00000 0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 0.00000 -0.00000 0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 -0.00000 0.00000 2.54469 R30 2.05629 0.00000 0.00000 -0.00000 0.00000 2.05629 R31 2.51805 -0.00000 -0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 0.00000 -0.00000 0.00000 0.00000 2.79109 R33 2.05078 -0.00000 -0.00000 0.00000 -0.00000 2.05078 R34 2.58372 -0.00000 0.00000 0.00000 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-3.13890 D112 0.00191 0.00000 -0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.138405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675969 5.266854 7.282240 2 9 0 -1.112111 8.030606 3.892236 3 9 0 3.895921 9.709999 3.958760 4 8 0 3.114760 5.646229 4.846707 5 1 0 3.306548 5.419897 3.914987 6 7 0 5.274087 7.430749 0.934986 7 7 0 4.410499 6.014525 2.459424 8 7 0 4.980439 7.078956 3.073781 9 7 0 2.050526 7.512674 8.466843 10 7 0 -0.484176 9.387389 15.401902 11 6 0 4.610232 6.276188 1.179761 12 6 0 5.484032 7.909623 2.148423 13 6 0 4.949460 7.185151 4.522137 14 6 0 3.544687 6.939805 5.041684 15 6 0 2.434317 8.036706 4.932851 16 6 0 1.071794 7.565197 4.585923 17 6 0 0.122048 8.444053 4.215696 18 6 0 0.362443 9.864344 4.399319 19 6 0 1.650028 10.255200 4.347623 20 6 0 2.671529 9.404771 4.441692 21 6 0 3.085507 7.562555 6.293821 22 6 0 2.306319 6.890289 7.353251 23 6 0 1.026405 5.483208 8.854804 24 6 0 1.324887 6.728191 9.334691 25 6 0 0.937755 7.281966 10.646721 26 6 0 0.400379 6.469929 11.652738 27 6 0 0.030948 7.006654 12.875466 28 6 0 0.201111 8.375255 13.112425 29 6 0 0.743932 9.195427 12.117797 30 6 0 1.108023 8.648374 10.897409 31 6 0 -0.177923 8.935557 14.378846 32 1 0 4.264330 5.609177 0.403779 33 1 0 5.980227 8.834829 2.399896 34 1 0 0.846369 6.508837 4.649426 35 1 0 -0.458758 10.489133 4.744749 36 1 0 3.720713 8.340011 6.705881 37 1 0 0.459386 4.694675 9.327257 38 1 0 0.277558 5.404651 11.490590 39 1 0 -0.383073 6.371222 13.650036 40 1 0 0.876409 10.255198 12.304025 41 1 0 1.529328 9.276660 10.121832 42 1 0 5.323223 8.167805 4.797213 43 1 0 5.598911 6.417474 4.951373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186891 0.000000 3 F 5.976223 5.282534 0.000000 4 O 2.854096 4.945979 4.232362 0.000000 5 H 3.744409 5.132335 4.330617 0.977809 0.000000 6 N 7.610291 7.063191 4.029581 4.811316 4.098187 7 N 5.594303 6.051178 4.021110 2.741113 1.921186 8 N 5.649280 6.220504 2.980227 2.945629 2.502402 9 N 2.566571 5.585477 5.343832 4.209703 5.164949 10 N 9.358096 11.606359 12.257032 11.762685 12.730271 11 C 6.846087 6.571203 4.474834 4.009960 3.148696 12 C 6.916766 6.823827 3.006787 4.244660 3.749789 13 C 4.691884 6.152578 2.793241 2.416558 2.486747 14 C 3.363178 4.919029 2.995006 1.377024 1.906902 15 C 3.710364 3.695953 2.425912 2.486927 2.940157 16 C 3.594097 2.338214 3.601277 2.814989 3.169636 17 C 4.681127 1.341161 3.988828 4.145156 4.401929 18 C 5.583323 2.407080 3.564180 5.056471 5.353077 19 C 5.787594 3.575697 2.343607 4.861805 5.129463 20 C 5.116856 4.062777 1.351119 3.806197 4.069384 21 C 2.869497 4.858670 3.274263 2.401521 3.209158 22 C 1.742964 4.996460 4.690434 2.912735 3.870939 23 C 1.715139 5.974075 7.076096 4.522460 5.441034 24 C 2.543880 6.103733 6.663485 4.951393 5.917078 25 C 3.990660 7.098272 7.705511 6.407429 7.375277 26 C 4.709116 8.059077 9.050644 7.373493 8.331936 27 C 6.084175 9.113369 10.087306 8.707562 9.671481 28 C 6.769670 9.319615 9.961062 9.179272 10.147450 29 C 6.299602 8.512435 8.761833 8.431274 9.386571 30 C 4.982639 7.374488 7.552766 7.046337 8.000674 31 C 8.201105 10.566959 11.214908 10.607692 11.575567 32 H 7.357311 6.851188 5.439702 4.589390 3.644415 33 H 7.422558 7.292126 2.745962 4.936087 4.594107 34 H 3.026957 2.593214 4.474843 2.434875 2.788848 35 H 6.186123 2.682910 4.493112 6.019481 6.368923 36 H 3.735969 5.600760 3.074774 3.328689 4.060503 37 H 2.447357 6.567914 8.110734 5.294506 6.158323 38 H 4.436750 8.158542 9.399843 7.228365 8.158723 39 H 6.782928 9.924702 11.107568 9.500476 10.454162 40 H 7.123286 8.925313 8.891465 9.047895 9.983069 41 H 4.915621 6.880240 6.616041 6.597012 7.520508 42 H 5.281415 6.500102 2.262423 3.352329 3.520838 43 H 4.705990 6.982964 3.837470 2.603225 2.706323 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193103 6.625935 6.152855 0.000000 10 N 15.693237 14.242254 13.681135 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821929 15.424068 12 C 1.321297 2.200134 1.341604 7.202012 14.610203 13 C 3.610174 2.432207 1.452574 4.906302 12.358946 14 C 4.482947 2.876429 2.439956 3.780531 11.382290 15 C 4.941093 3.756642 3.294869 3.593189 10.951848 16 C 5.568364 4.251298 4.219065 4.002777 11.078215 17 C 6.191393 5.232391 5.174110 4.760120 11.242269 18 C 6.484460 5.913633 5.553496 4.992467 11.045411 19 C 5.723410 5.400817 4.775231 4.964859 11.291812 20 C 4.792395 4.295017 3.551290 4.490827 11.405481 21 C 5.790023 4.342189 3.767399 2.407426 9.951371 22 C 7.091817 5.398526 5.049790 1.301108 8.877114 23 C 9.195609 7.255018 7.183385 2.306094 7.771034 24 C 9.308320 7.569652 7.258450 1.376635 6.866956 25 C 10.636902 8.983217 8.586845 2.458322 5.391331 26 C 11.812976 10.040193 9.744042 3.736338 4.832209 27 C 13.047813 11.342783 10.980697 4.875521 3.509434 28 C 13.225627 11.695232 11.193603 5.074033 2.595330 29 C 12.193919 10.809534 10.208901 4.227092 3.511473 30 C 10.866857 9.436266 8.869489 2.843550 4.834429 31 C 14.585137 13.101858 12.564241 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575386 16.179212 33 H 2.148496 3.228266 2.129973 7.348367 14.530864 34 H 5.852493 4.212301 4.460743 4.126786 11.210360 35 H 7.532165 6.996749 6.633724 5.386075 10.713982 36 H 6.045077 4.890408 4.045901 2.564177 9.715909 37 H 10.054733 8.032461 8.076551 3.348605 7.733899 38 H 11.852896 9.950634 9.785860 4.090259 5.633898 39 H 13.957025 12.179301 11.879618 5.838733 3.489487 40 H 12.512878 11.286686 10.589097 4.860448 3.493012 41 H 10.091022 8.812217 8.149545 2.474324 5.652045 42 H 3.932233 3.306802 2.067198 4.960437 12.152066 43 H 4.154949 2.790072 2.084566 5.113613 12.451422 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615600 1.517732 0.000000 15 C 4.681850 4.131580 2.686964 1.564595 0.000000 16 C 5.077797 5.052512 3.896768 2.591145 1.482953 17 C 5.836123 5.771491 4.998264 3.828769 2.454961 18 C 6.425273 5.926056 5.313557 4.369466 2.813819 19 C 5.884786 5.003779 4.510201 3.881146 2.424731 20 C 4.918007 3.924885 3.181534 2.682993 1.472790 21 C 5.489366 4.801844 2.599158 1.471908 1.581489 22 C 6.617939 6.182810 3.884372 2.622852 2.681229 23 C 8.507580 8.410319 6.087608 4.796176 4.887155 24 C 8.803448 8.386699 6.042104 4.837583 4.724324 25 C 10.204019 9.658346 7.322136 6.191091 5.954631 26 C 11.289094 10.874201 8.488294 7.335768 7.193648 27 C 12.581453 12.067350 9.695449 8.585976 8.361957 28 C 12.893212 12.179303 9.887174 8.853072 8.485709 29 C 11.962896 11.113517 8.911887 7.937471 7.471511 30 C 10.598369 9.810197 7.585628 6.568566 6.140777 31 C 14.290365 13.516417 11.247608 10.248095 9.841674 32 H 1.080138 3.134247 4.462508 4.878383 5.454754 33 H 3.148375 1.079562 2.878858 4.062267 4.430162 34 H 5.124389 5.452076 4.160404 2.760529 2.221777 35 H 7.493511 6.979365 6.341504 5.358495 3.797323 36 H 5.965619 4.905604 2.759032 2.181997 2.211434 37 H 9.279676 9.333735 7.032241 5.738103 5.863474 38 H 11.218058 10.984459 8.576490 7.390482 7.388049 39 H 13.433164 13.002950 10.602685 9.479152 9.311328 40 H 12.390448 11.395971 9.304446 8.417430 7.853851 41 H 9.922471 9.004650 6.886820 5.943943 5.411285 42 H 4.143975 2.666197 1.086726 2.175073 2.895058 43 H 3.901603 3.177457 1.093324 2.121515 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640448 3.725283 4.037629 3.619203 2.644905 22 C 3.104458 4.126678 4.620538 4.559293 3.864347 23 C 4.749746 5.577256 6.283832 6.593595 6.128675 24 C 4.828606 5.531285 5.926184 6.116891 5.737506 25 C 6.068893 6.585886 6.784518 7.001863 6.783410 26 C 7.182638 7.699625 8.008469 8.321935 8.109908 27 C 8.373283 8.778726 8.951053 9.268149 9.157084 28 C 8.609038 8.897347 8.840907 9.080491 9.074387 29 C 7.713253 7.962067 7.756797 7.894285 7.917200 30 C 6.403862 6.757158 6.652793 6.765749 6.685281 31 C 9.966997 10.179449 10.037211 10.281454 10.348265 32 H 5.613255 6.302835 7.021076 6.631291 5.766133 33 H 5.521176 6.145575 6.051205 4.955978 3.929535 34 H 1.082010 2.111355 3.399436 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480134 4.377469 4.349919 3.676557 2.713127 37 H 5.576307 6.348204 7.142790 7.558692 7.137740 38 H 7.278269 7.885825 8.377482 8.742625 8.450978 39 H 9.257449 9.672567 9.916323 10.283661 10.164970 40 H 8.175780 8.322883 7.931034 7.993924 8.109375 41 H 5.812463 6.128304 5.869765 5.857781 5.795259 42 H 4.299120 5.240868 5.257937 4.248731 2.947535 43 H 4.684615 5.885939 6.293352 5.539525 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092760 4.721747 3.032154 2.508934 1.400089 27 C 7.277184 5.973752 4.413337 3.780067 2.421860 28 C 7.448059 6.309129 5.212714 4.271647 2.796002 29 C 6.485980 5.518661 4.950503 3.764364 2.421356 30 C 5.126643 4.133743 3.767914 2.485200 1.399609 31 C 8.826253 7.727455 6.624512 5.707399 4.231768 32 H 6.316480 7.332818 9.050959 9.468565 10.898724 33 H 5.016048 6.466418 8.799974 8.614029 9.790200 34 H 2.971212 3.096390 4.332382 4.714744 6.047613 35 H 4.850392 5.234655 6.645115 6.196260 6.860717 36 H 1.085227 2.126334 4.476438 3.904945 4.939082 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288683 4.841546 2.741224 2.737984 2.161548 39 H 8.219745 6.866714 5.076361 4.654756 3.404988 40 H 6.946437 6.154464 5.889950 4.632262 3.404487 41 H 4.473646 3.736779 4.030951 2.675085 2.145756 42 H 2.759265 4.155369 6.491052 6.216743 7.364359 43 H 3.070925 4.102894 6.084196 6.130034 7.410176 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925187 13.244526 13.626101 12.746475 11.371687 33 H 11.060856 12.184979 12.180627 11.044746 9.796982 34 H 7.017606 8.281333 8.690353 7.937558 6.609340 35 H 8.038186 8.858670 8.655745 7.581687 6.610478 36 H 6.244455 7.311361 7.309765 6.235528 4.948752 37 H 2.926238 4.256595 5.285913 5.303287 4.303237 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609030 9.727005 9.768410 8.695796 7.430428 43 H 8.481496 9.702608 9.978574 9.090956 7.778197 31 32 33 34 35 31 C 0.000000 32 H 15.036653 0.000000 33 H 13.469529 4.163366 0.000000 34 H 10.079671 5.524253 6.068535 0.000000 35 H 9.762597 8.060121 7.049509 4.189892 0.000000 36 H 8.627192 6.889809 4.887919 3.980460 5.092420 37 H 6.626447 9.743838 9.777980 5.032201 7.444335 38 H 4.584407 11.783614 11.266200 6.953007 8.479416 39 H 2.673774 14.058535 13.157758 9.085233 9.811578 40 H 2.675435 13.216633 11.232015 8.522266 7.679847 41 H 4.599264 10.741099 8.923789 6.170454 5.859658 42 H 11.075187 5.193274 2.573655 4.776635 6.230780 43 H 11.339745 4.807813 3.535398 4.763001 7.301812 36 37 38 39 40 36 H 0.000000 37 H 5.549446 0.000000 38 H 6.585219 2.284105 0.000000 39 H 8.302920 4.712427 2.456400 0.000000 40 H 6.564848 6.320956 4.954605 4.299223 0.000000 41 H 4.165117 4.771867 4.293353 4.954500 2.479074 42 H 2.498141 7.499390 8.825818 10.684663 8.971265 43 H 3.209685 6.966428 8.491406 10.557131 9.544195 41 42 43 41 H 0.000000 42 H 6.631347 0.000000 43 H 7.174266 1.778603 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): 0.3240884 0.0641935 0.0618321 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 2862.2140539633 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 = 2862.1799617269 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000015 -0.000007 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000036 -0.000020 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3010. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2484 2402. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3010. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1947 1826. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001167 -0.000000200 0.000000085 2 9 -0.000000280 -0.000001808 -0.000000030 3 9 -0.000001016 0.000000816 -0.000000106 4 8 0.000000913 0.000000455 0.000000042 5 1 0.000001126 0.000000477 0.000000108 6 7 0.000000120 0.000001268 0.000000132 7 7 0.000000577 0.000000819 -0.000000039 8 7 0.000000386 0.000001409 0.000000081 9 7 0.000000085 -0.000000029 -0.000000052 10 7 -0.000000736 -0.000001085 -0.000000001 11 6 0.000000720 0.000001127 -0.000000059 12 6 -0.000000329 0.000001591 -0.000000336 13 6 0.000000060 0.000001374 0.000000045 14 6 0.000000265 0.000000603 0.000000057 15 6 -0.000000281 0.000000033 0.000000035 16 6 -0.000000051 -0.000000587 0.000000017 17 6 -0.000000382 -0.000001219 0.000000010 18 6 -0.000001169 -0.000000931 -0.000000062 19 6 -0.000001468 -0.000000447 -0.000000120 20 6 -0.000001042 0.000000165 -0.000000023 21 6 0.000000016 0.000000453 0.000000011 22 6 0.000000361 0.000000132 -0.000000004 23 6 0.000001067 -0.000000508 0.000000074 24 6 0.000000484 -0.000000329 0.000000083 25 6 0.000000170 -0.000000490 0.000000024 26 6 0.000000620 -0.000000730 0.000000023 27 6 0.000000400 -0.000000904 0.000000077 28 6 -0.000000285 -0.000000808 -0.000000017 29 6 -0.000000745 -0.000000494 -0.000000092 30 6 -0.000000534 -0.000000400 -0.000000047 31 6 -0.000000697 -0.000000842 0.000000015 32 1 0.000000963 0.000000837 0.000000095 33 1 -0.000000683 0.000001740 -0.000000066 34 1 0.000000536 -0.000000743 0.000000035 35 1 -0.000001508 -0.000001425 -0.000000105 36 1 -0.000000396 0.000000776 -0.000000045 37 1 0.000001512 -0.000000794 0.000000149 38 1 0.000001187 -0.000000797 0.000000111 39 1 0.000000737 -0.000001066 0.000000097 40 1 -0.000001304 -0.000000450 -0.000000082 41 1 -0.000000858 -0.000000197 -0.000000067 42 1 -0.000000269 0.000001562 -0.000000063 43 1 0.000000561 0.000001648 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001808 RMS 0.000000702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000531 RMS 0.000000097 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 22 26 65 DE= -1.82D-12 DEPred=-4.14D-11 R= 4.40D-02 Trust test= 4.40D-02 RLast= 5.87D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00131 0.00248 0.00417 0.00768 0.01207 Eigenvalues --- 0.01223 0.01505 0.01662 0.01720 0.01816 Eigenvalues --- 0.01860 0.01899 0.01968 0.01997 0.02101 Eigenvalues --- 0.02128 0.02143 0.02154 0.02166 0.02201 Eigenvalues --- 0.02206 0.02222 0.02246 0.02264 0.02389 Eigenvalues --- 0.02489 0.02532 0.02584 0.02610 0.02770 Eigenvalues --- 0.02996 0.03692 0.04889 0.05377 0.05446 Eigenvalues --- 0.05799 0.05887 0.06502 0.07002 0.07491 Eigenvalues --- 0.07623 0.08088 0.09243 0.10842 0.12326 Eigenvalues --- 0.13099 0.14566 0.15714 0.15844 0.15925 Eigenvalues --- 0.15996 0.16004 0.16008 0.16025 0.16120 Eigenvalues --- 0.16361 0.17352 0.18786 0.19943 0.21125 Eigenvalues --- 0.22002 0.22561 0.22910 0.22980 0.23847 Eigenvalues --- 0.24151 0.24460 0.24685 0.24898 0.24990 Eigenvalues --- 0.25364 0.25612 0.25947 0.26767 0.27753 Eigenvalues --- 0.29705 0.30061 0.30851 0.31455 0.32599 Eigenvalues --- 0.33196 0.33921 0.34351 0.34665 0.34842 Eigenvalues --- 0.34980 0.35194 0.35273 0.35315 0.35408 Eigenvalues --- 0.35427 0.35502 0.35611 0.35822 0.36031 Eigenvalues --- 0.36223 0.36371 0.36691 0.40357 0.42357 Eigenvalues --- 0.42481 0.43700 0.43909 0.45836 0.46411 Eigenvalues --- 0.46649 0.47800 0.48141 0.48980 0.50104 Eigenvalues --- 0.50570 0.51071 0.51245 0.52737 0.53813 Eigenvalues --- 0.54224 0.56730 0.58244 0.58869 0.60818 Eigenvalues --- 0.64457 0.68753 1.28502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.84854469D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58828 0.41172 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 -0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 -0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 -0.00000 -0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 -0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 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-0.00186 D109 0.00100 0.00000 0.00000 -0.00000 0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.249041D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675935 5.266871 7.282228 2 9 0 -1.112109 8.030609 3.892188 3 9 0 3.895921 9.710005 3.958762 4 8 0 3.114751 5.646237 4.846708 5 1 0 3.306555 5.419899 3.914994 6 7 0 5.274099 7.430733 0.934998 7 7 0 4.410530 6.014504 2.459442 8 7 0 4.980447 7.078952 3.073794 9 7 0 2.050510 7.512682 8.466842 10 7 0 -0.484128 9.387363 15.401933 11 6 0 4.610265 6.276161 1.179778 12 6 0 5.484028 7.909620 2.148432 13 6 0 4.949454 7.185158 4.522149 14 6 0 3.544677 6.939814 5.041685 15 6 0 2.434307 8.036715 4.932843 16 6 0 1.071788 7.565204 4.585901 17 6 0 0.122045 8.444058 4.215661 18 6 0 0.362437 9.864350 4.399282 19 6 0 1.650022 10.255205 4.347598 20 6 0 2.671523 9.404778 4.441681 21 6 0 3.085487 7.562567 6.293818 22 6 0 2.306296 6.890301 7.353245 23 6 0 1.026378 5.483221 8.854796 24 6 0 1.324870 6.728199 9.334689 25 6 0 0.937750 7.281968 10.646724 26 6 0 0.400389 6.469924 11.652744 27 6 0 0.030970 7.006643 12.875479 28 6 0 0.201132 8.375244 13.112442 29 6 0 0.743939 9.195421 12.117811 30 6 0 1.108017 8.648375 10.897416 31 6 0 -0.177887 8.935538 14.378870 32 1 0 4.264381 5.609138 0.403799 33 1 0 5.980205 8.834838 2.399900 34 1 0 0.846362 6.508844 4.649405 35 1 0 -0.458768 10.489140 4.744701 36 1 0 3.720691 8.340023 6.705880 37 1 0 0.459355 4.694689 9.327247 38 1 0 0.277570 5.404646 11.490593 39 1 0 -0.383040 6.371206 13.650051 40 1 0 0.876416 10.255192 12.304042 41 1 0 1.529312 9.276665 10.121837 42 1 0 5.323214 8.167814 4.797221 43 1 0 5.598902 6.417484 4.951396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186888 0.000000 3 F 5.976221 5.282534 0.000000 4 O 2.854096 4.945976 4.232362 0.000000 5 H 3.744410 5.132341 4.330621 0.977809 0.000000 6 N 7.610284 7.063178 4.029592 4.811309 4.098178 7 N 5.594304 6.051197 4.021133 2.741114 1.921184 8 N 5.649279 6.220503 2.980236 2.945627 2.502396 9 N 2.566571 5.585505 5.343833 4.209702 5.164950 10 N 9.358095 11.606436 12.257042 11.762683 12.730272 11 C 6.846083 6.571212 4.474855 4.009956 3.148690 12 C 6.916760 6.823808 3.006787 4.244653 3.749779 13 C 4.691886 6.152576 2.793241 2.416558 2.486744 14 C 3.363178 4.919028 2.995005 1.377024 1.906903 15 C 3.710361 3.695953 2.425912 2.486927 2.940163 16 C 3.594094 2.338214 3.601278 2.814987 3.169643 17 C 4.681124 1.341161 3.988829 4.145154 4.401936 18 C 5.583321 2.407081 3.564181 5.056470 5.353084 19 C 5.787591 3.575696 2.343607 4.861803 5.129468 20 C 5.116853 4.062777 1.351119 3.806196 4.069389 21 C 2.869497 4.858673 3.274261 2.401521 3.209159 22 C 1.742964 4.996470 4.690433 2.912734 3.870940 23 C 1.715139 5.974093 7.076096 4.522460 5.441035 24 C 2.543879 6.103765 6.663487 4.951392 5.917079 25 C 3.990660 7.098320 7.705516 6.407427 7.375278 26 C 4.709115 8.059132 9.050648 7.373489 8.331934 27 C 6.084174 9.113432 10.087312 8.707558 9.671479 28 C 6.769669 9.319681 9.961070 9.179270 10.147451 29 C 6.299602 8.512495 8.761842 8.431274 9.386575 30 C 4.982639 7.374538 7.552774 7.046338 8.000678 31 C 8.201104 10.567032 11.214917 10.607689 11.575568 32 H 7.357308 6.851206 5.439728 4.589386 3.644410 33 H 7.422551 7.292094 2.745944 4.936079 4.594096 34 H 3.026954 2.593213 4.474844 2.434873 2.788855 35 H 6.186121 2.682911 4.493113 6.019480 6.368930 36 H 3.735970 5.600764 3.074770 3.328688 4.060503 37 H 2.447358 6.567932 8.110735 5.294506 6.158325 38 H 4.436749 8.158593 9.399844 7.228358 8.158718 39 H 6.782927 9.924769 11.107572 9.500471 10.454158 40 H 7.123286 8.925373 8.891476 9.047897 9.983074 41 H 4.915621 6.880283 6.616050 6.597015 7.520515 42 H 5.281419 6.500100 2.262418 3.352329 3.520835 43 H 4.705992 6.982963 3.837469 2.603227 2.706318 6 7 8 9 10 6 N 0.000000 7 N 2.252861 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193102 6.625940 6.152854 0.000000 10 N 15.693240 14.242259 13.681131 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821932 15.424076 12 C 1.321297 2.200134 1.341604 7.202007 14.610199 13 C 3.610174 2.432207 1.452574 4.906297 12.358933 14 C 4.482944 2.876435 2.439957 3.780530 11.382289 15 C 4.941093 3.756661 3.294875 3.593196 10.951866 16 C 5.568357 4.251318 4.219067 4.002793 11.078252 17 C 6.191384 5.232412 5.174112 4.760145 11.242328 18 C 6.484457 5.913657 5.553501 4.992492 11.045475 19 C 5.723410 5.400841 4.775237 4.964876 11.291858 20 C 4.792399 4.295041 3.551297 4.490836 11.405506 21 C 5.790022 4.342197 3.767401 2.407426 9.951371 22 C 7.091814 5.398531 5.049790 1.301108 8.877114 23 C 9.195605 7.255019 7.183384 2.306094 7.771033 24 C 9.308317 7.569655 7.258448 1.376635 6.866956 25 C 10.636902 8.983220 8.586843 2.458322 5.391330 26 C 11.812971 10.040191 9.744035 3.736337 4.832209 27 C 13.047810 11.342782 10.980691 4.875520 3.509434 28 C 13.225628 11.695235 11.193599 5.074033 2.595330 29 C 12.193924 10.809543 10.208902 4.227093 3.511473 30 C 10.866861 9.436275 8.869491 2.843551 4.834429 31 C 14.585140 13.101862 12.564238 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575393 16.179225 33 H 2.148496 3.228267 2.129973 7.348359 14.530855 34 H 5.852483 4.212315 4.460743 4.126801 11.210394 35 H 7.532161 6.996773 6.633729 5.386103 10.714063 36 H 6.045078 4.890414 4.045903 2.564173 9.715903 37 H 10.054727 8.032462 8.076549 3.348605 7.733897 38 H 11.852886 9.950627 9.785849 4.090257 5.633897 39 H 13.957019 12.179297 11.879608 5.838732 3.489486 40 H 12.512888 11.286698 10.589101 4.860449 3.493012 41 H 10.091031 8.812231 8.149551 2.474327 5.652045 42 H 3.932234 3.306803 2.067198 4.960435 12.152055 43 H 4.154952 2.790064 2.084566 5.113600 12.451392 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538730 0.000000 14 C 4.060818 3.615594 1.517732 0.000000 15 C 4.681863 4.131573 2.686966 1.564595 0.000000 16 C 5.077808 5.052499 3.896768 2.591145 1.482953 17 C 5.836135 5.771475 4.998264 3.828769 2.454961 18 C 6.425289 5.926043 5.313557 4.369467 2.813820 19 C 5.884804 5.003769 4.510201 3.881146 2.424730 20 C 4.918026 3.924879 3.181535 2.682993 1.472790 21 C 5.489371 4.801840 2.599158 1.471908 1.581488 22 C 6.617941 6.182805 3.884371 2.622852 2.681231 23 C 8.507579 8.410314 6.087606 4.796176 4.887158 24 C 8.803450 8.386694 6.042099 4.837582 4.724332 25 C 10.204022 9.658341 7.322128 6.191090 5.954642 26 C 11.289093 10.874192 8.488282 7.335764 7.193658 27 C 12.581453 12.067342 9.695436 8.585972 8.361970 28 C 12.893218 12.179299 9.887163 8.853071 8.485724 29 C 11.962906 11.113517 8.911880 7.937471 7.471527 30 C 10.598379 9.810197 7.585623 6.568567 6.140791 31 C 14.290372 13.516413 11.247596 10.248094 9.841690 32 H 1.080138 3.134247 4.462507 4.878387 5.454772 33 H 3.148375 1.079562 2.878860 4.062258 4.430146 34 H 5.124394 5.452062 4.160404 2.760529 2.221777 35 H 7.493528 6.979352 6.341506 5.358496 3.797324 36 H 5.965624 4.905603 2.759031 2.181997 2.211434 37 H 9.279674 9.333730 7.032239 5.738104 5.863477 38 H 11.218052 10.984447 8.576476 7.390476 7.388057 39 H 13.433161 13.002940 10.602669 9.479147 9.311341 40 H 12.390463 11.395974 9.304441 8.417433 7.853868 41 H 9.922485 9.004653 6.886819 5.943947 5.411299 42 H 4.143977 2.666197 1.086726 2.175073 2.895059 43 H 3.901600 3.177464 1.093324 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761748 2.373263 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332494 0.000000 21 C 2.640449 3.725285 4.037632 3.619203 2.644905 22 C 3.104464 4.126687 4.620547 4.559298 3.864350 23 C 4.749756 5.577270 6.283846 6.593603 6.128679 24 C 4.828624 5.531311 5.926210 6.116909 5.737515 25 C 6.068917 6.585924 6.784557 7.001890 6.783425 26 C 7.182665 7.699667 8.008513 8.321964 8.109923 27 C 8.373314 8.778776 8.951105 9.268184 9.157102 28 C 8.609071 8.897399 8.840962 9.080530 9.074408 29 C 7.713284 7.962115 7.756849 7.894323 7.917221 30 C 6.403889 6.757199 6.652837 6.765781 6.685299 31 C 9.967033 10.179506 10.037272 10.281498 10.348288 32 H 5.613272 6.302857 7.021102 6.631317 5.766157 33 H 5.521153 6.145546 6.051177 4.955951 3.929514 34 H 1.082010 2.111355 3.399435 3.843459 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377472 4.349924 3.676559 2.713126 37 H 5.576315 6.348217 7.142803 7.558700 7.137744 38 H 7.278293 7.885863 8.377521 8.742650 8.450990 39 H 9.257481 9.672618 9.916376 10.283697 10.164988 40 H 8.175812 8.322932 7.931089 7.993965 8.109398 41 H 5.812487 6.128340 5.869805 5.857811 5.795277 42 H 4.299119 5.240867 5.257937 4.248730 2.947534 43 H 4.684615 5.885938 6.293352 5.539524 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032154 2.508934 1.400089 27 C 7.277183 5.973751 4.413337 3.780067 2.421859 28 C 7.448059 6.309129 5.212713 4.271646 2.796001 29 C 6.485982 5.518661 4.950502 3.764364 2.421356 30 C 5.126645 4.133745 3.767913 2.485200 1.399609 31 C 8.826252 7.727455 6.624511 5.707398 4.231768 32 H 6.316486 7.332822 9.050959 9.468569 10.898731 33 H 5.016041 6.466411 8.799968 8.614022 9.790192 34 H 2.971213 3.096396 4.332392 4.714761 6.047636 35 H 4.850395 5.234665 6.645131 6.196291 6.860764 36 H 1.085227 2.126333 4.476437 3.904942 4.939078 37 H 4.931834 3.482612 1.080050 2.210053 2.943450 38 H 6.288680 4.841543 2.741225 2.737983 2.161548 39 H 8.219743 6.866712 5.076361 4.654755 3.404988 40 H 6.946440 6.154465 5.889949 4.632262 3.404487 41 H 4.473650 3.736782 4.030950 2.675085 2.145756 42 H 2.759266 4.155370 6.491053 6.216741 7.364354 43 H 3.070923 4.102888 6.084189 6.130020 7.410157 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722436 32 H 11.925189 13.244530 13.626112 12.746490 11.371702 33 H 11.060845 12.184968 12.180619 11.044741 9.796978 34 H 7.017632 8.281362 8.690383 7.937586 6.609365 35 H 8.038239 8.858734 8.655813 7.581752 6.610532 36 H 6.244449 7.311354 7.309759 6.235524 4.948750 37 H 2.926239 4.256595 5.285912 5.303285 4.303235 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405000 3.871143 40 H 3.870277 3.405054 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609021 9.726995 9.768401 8.695791 7.430425 43 H 8.481471 9.702580 9.978548 9.090935 7.778180 31 32 33 34 35 31 C 0.000000 32 H 15.036665 0.000000 33 H 13.469520 4.163366 0.000000 34 H 10.079704 5.524264 6.068514 0.000000 35 H 9.762673 8.060148 7.049481 4.189892 0.000000 36 H 8.627186 6.889815 4.887915 3.980461 5.092425 37 H 6.626446 9.743837 9.777973 5.032210 7.444349 38 H 4.584407 11.783610 11.266187 6.953030 8.479465 39 H 2.673774 14.058536 13.157745 9.085263 9.811644 40 H 2.675435 13.216653 11.232013 8.522294 7.679914 41 H 4.599264 10.741118 8.923787 6.170475 5.859705 42 H 11.075176 5.193275 2.573656 4.776634 6.230781 43 H 11.339716 4.807807 3.535410 4.763001 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585211 2.284108 0.000000 39 H 8.302913 4.712427 2.456400 0.000000 40 H 6.564845 6.320953 4.954605 4.299223 0.000000 41 H 4.165117 4.771865 4.293353 4.954500 2.479074 42 H 2.498143 7.499391 8.825806 10.684650 8.971262 43 H 3.209680 6.966422 8.491379 10.557100 9.544176 41 42 43 41 H 0.000000 42 H 6.631349 0.000000 43 H 7.174255 1.778603 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): 0.3240870 0.0641933 0.0618321 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 2862.2128313040 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 = 2862.1787391032 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000038 0.000023 -0.000016 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 28. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2346 1840. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 33. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2124 390. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001151 -0.000000389 0.000000106 2 9 -0.000000248 -0.000001806 0.000000078 3 9 -0.000001173 0.000000832 -0.000000149 4 8 0.000001049 0.000000358 -0.000000113 5 1 0.000001037 0.000000448 0.000000262 6 7 0.000000134 0.000001604 -0.000000365 7 7 0.000000652 0.000001318 0.000000117 8 7 0.000000178 0.000001213 -0.000000236 9 7 -0.000000035 0.000000040 0.000000095 10 7 -0.000000890 -0.000000960 -0.000000032 11 6 0.000000439 0.000000869 0.000000306 12 6 -0.000000056 0.000001237 0.000000366 13 6 0.000000261 0.000001332 -0.000000122 14 6 0.000000146 0.000000706 -0.000000033 15 6 -0.000000137 0.000000083 -0.000000346 16 6 -0.000000099 -0.000000573 0.000000010 17 6 -0.000000496 -0.000001171 0.000000018 18 6 -0.000001178 -0.000001150 -0.000000029 19 6 -0.000001299 -0.000000027 -0.000000119 20 6 -0.000001084 -0.000000016 0.000000036 21 6 0.000000126 0.000000358 0.000000145 22 6 0.000000376 0.000000040 0.000000079 23 6 0.000001286 -0.000000455 0.000000002 24 6 0.000000430 -0.000000285 -0.000000001 25 6 0.000000247 -0.000000398 0.000000018 26 6 0.000000650 -0.000000719 -0.000000010 27 6 0.000000333 -0.000000657 0.000000154 28 6 -0.000000368 -0.000000814 -0.000000013 29 6 -0.000000832 -0.000000543 0.000000123 30 6 -0.000000451 -0.000000547 -0.000000063 31 6 -0.000000548 -0.000001033 -0.000000091 32 1 0.000000858 0.000000856 -0.000000038 33 1 -0.000000629 0.000001759 -0.000000106 34 1 0.000000534 -0.000000782 0.000000038 35 1 -0.000001507 -0.000001435 -0.000000065 36 1 -0.000000380 0.000000832 -0.000000029 37 1 0.000001518 -0.000000784 0.000000113 38 1 0.000001160 -0.000000807 0.000000091 39 1 0.000000673 -0.000001033 0.000000048 40 1 -0.000001305 -0.000000477 -0.000000091 41 1 -0.000000795 -0.000000207 -0.000000088 42 1 -0.000000322 0.000001514 -0.000000036 43 1 0.000000593 0.000001668 -0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001806 RMS 0.000000704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000453 RMS 0.000000123 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 22 26 66 DE= 1.23D-11 DEPred=-2.25D-11 R=-5.46D-01 Trust test=-5.46D-01 RLast= 7.14D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 -1 0 0 Eigenvalues --- 0.00198 0.00210 0.00328 0.00973 0.01180 Eigenvalues --- 0.01297 0.01577 0.01607 0.01683 0.01813 Eigenvalues --- 0.01876 0.01955 0.01969 0.02055 0.02100 Eigenvalues --- 0.02115 0.02154 0.02161 0.02181 0.02200 Eigenvalues --- 0.02213 0.02234 0.02251 0.02274 0.02384 Eigenvalues --- 0.02492 0.02546 0.02580 0.02634 0.02858 Eigenvalues --- 0.03392 0.04254 0.04657 0.05192 0.05406 Eigenvalues --- 0.05730 0.05834 0.06400 0.06951 0.07347 Eigenvalues --- 0.07797 0.08143 0.09241 0.10404 0.12240 Eigenvalues --- 0.12883 0.14243 0.15717 0.15862 0.15899 Eigenvalues --- 0.15996 0.16004 0.16007 0.16037 0.16130 Eigenvalues --- 0.16399 0.17442 0.18619 0.19869 0.20927 Eigenvalues --- 0.21980 0.22563 0.22807 0.22988 0.23797 Eigenvalues --- 0.24290 0.24416 0.24557 0.24917 0.25008 Eigenvalues --- 0.25441 0.25514 0.25955 0.27002 0.27643 Eigenvalues --- 0.29079 0.30027 0.30769 0.31404 0.32468 Eigenvalues --- 0.32908 0.33314 0.34361 0.34641 0.34847 Eigenvalues --- 0.34981 0.35170 0.35284 0.35320 0.35411 Eigenvalues --- 0.35427 0.35505 0.35619 0.35832 0.35964 Eigenvalues --- 0.36065 0.36341 0.36671 0.40313 0.42285 Eigenvalues --- 0.42425 0.43033 0.43773 0.45830 0.46590 Eigenvalues --- 0.46614 0.47799 0.48270 0.49013 0.49918 Eigenvalues --- 0.50805 0.51036 0.51108 0.52938 0.53738 Eigenvalues --- 0.54350 0.56705 0.57792 0.58505 0.60420 Eigenvalues --- 0.64508 0.68771 1.28486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-2.52308830D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98063566D-03 Quartic linear search produced a step of -0.60168. Iteration 1 RMS(Cart)= 0.00001235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29372 R2 3.24114 -0.00000 -0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 -0.00000 0.00000 2.53443 R4 2.55325 -0.00000 -0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 -0.00000 -0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 -0.00000 0.00000 0.00000 2.45874 R14 2.60146 -0.00000 -0.00000 0.00000 -0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86810 0.00000 -0.00000 0.00000 -0.00000 2.86810 R19 2.05362 -0.00000 0.00000 -0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 0.00000 -0.00000 -0.00000 -0.00000 2.95666 R22 2.78150 0.00000 -0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 0.00000 -0.00000 -0.00000 -0.00000 2.80238 R24 2.78317 0.00000 -0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 -0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 -0.00000 -0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 -0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 -0.00000 -0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54469 R30 2.05629 -0.00000 -0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 0.00000 -0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 0.00000 0.00000 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2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 -0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 -0.00000 -0.00000 -0.00000 -0.00000 2.15754 A11 2.12359 0.00000 0.00000 -0.00000 -0.00000 2.12358 A12 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 -0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 -0.00000 -0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 -0.00000 -0.00000 0.00000 -0.00000 1.92756 A16 1.88721 -0.00000 -0.00000 -0.00000 -0.00000 1.88721 A17 1.90440 0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 -0.00000 0.00000 -0.00000 1.95828 A19 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 -0.00000 0.00000 -0.00000 0.00000 1.90840 A21 1.97400 -0.00000 -0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 -0.00000 0.00000 -0.00000 0.00000 2.01215 A23 2.00480 -0.00000 0.00000 -0.00000 0.00000 2.00480 A24 2.11732 0.00000 -0.00000 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-3.13890 D112 0.00191 -0.00000 -0.00000 0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.693731D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675932 5.266868 7.282230 2 9 0 -1.112108 8.030599 3.892185 3 9 0 3.895920 9.710000 3.958762 4 8 0 3.114753 5.646231 4.846712 5 1 0 3.306543 5.419900 3.914993 6 7 0 5.274117 7.430742 0.935001 7 7 0 4.410503 6.014528 2.459433 8 7 0 4.980443 7.078957 3.073794 9 7 0 2.050510 7.512680 8.466842 10 7 0 -0.484126 9.387369 15.401932 11 6 0 4.610251 6.276186 1.179772 12 6 0 5.484052 7.909617 2.148439 13 6 0 4.949455 7.185154 4.522150 14 6 0 3.544678 6.939809 5.041687 15 6 0 2.434307 8.036709 4.932842 16 6 0 1.071789 7.565197 4.585900 17 6 0 0.122046 8.444049 4.215659 18 6 0 0.362436 9.864341 4.399279 19 6 0 1.650021 10.255199 4.347596 20 6 0 2.671522 9.404772 4.441680 21 6 0 3.085487 7.562563 6.293819 22 6 0 2.306295 6.890298 7.353246 23 6 0 1.026376 5.483220 8.854798 24 6 0 1.324869 6.728199 9.334690 25 6 0 0.937750 7.281969 10.646724 26 6 0 0.400393 6.469925 11.652747 27 6 0 0.030976 7.006645 12.875482 28 6 0 0.201132 8.375247 13.112442 29 6 0 0.743934 9.195424 12.117808 30 6 0 1.108012 8.648377 10.897414 31 6 0 -0.177886 8.935543 14.378869 32 1 0 4.264353 5.609176 0.403788 33 1 0 5.980251 8.834821 2.399915 34 1 0 0.846364 6.508837 4.649403 35 1 0 -0.458769 10.489131 4.744698 36 1 0 3.720689 8.340021 6.705880 37 1 0 0.459353 4.694689 9.327249 38 1 0 0.277579 5.404646 11.490599 39 1 0 -0.383030 6.371208 13.650056 40 1 0 0.876407 10.255197 12.304036 41 1 0 1.529303 9.276667 10.121832 42 1 0 5.323216 8.167808 4.797226 43 1 0 5.598902 6.417477 4.951391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186885 0.000000 3 F 5.976220 5.282534 0.000000 4 O 2.854097 4.945977 4.232363 0.000000 5 H 3.744409 5.132324 4.330617 0.977808 0.000000 6 N 7.610296 7.063189 4.029588 4.811321 4.098193 7 N 5.594304 6.051161 4.021107 2.741114 1.921188 8 N 5.649283 6.220496 2.980226 2.945631 2.502404 9 N 2.566571 5.585507 5.343832 4.209702 5.164948 10 N 9.358095 11.606441 12.257040 11.762684 12.730270 11 C 6.846090 6.571191 4.474834 4.009963 3.148700 12 C 6.916770 6.823827 3.006795 4.244663 3.749793 13 C 4.691888 6.152575 2.793240 2.416558 2.486749 14 C 3.363179 4.919028 2.995005 1.377024 1.906901 15 C 3.710360 3.695953 2.425912 2.486927 2.940153 16 C 3.594092 2.338214 3.601278 2.814988 3.169628 17 C 4.681122 1.341161 3.988829 4.145155 4.401920 18 C 5.583318 2.407081 3.564181 5.056471 5.353070 19 C 5.787590 3.575697 2.343607 4.861805 5.129457 20 C 5.116852 4.062777 1.351119 3.806197 4.069381 21 C 2.869497 4.858673 3.274260 2.401521 3.209156 22 C 1.742964 4.996470 4.690432 2.912735 3.870937 23 C 1.715139 5.974092 7.076095 4.522460 5.441033 24 C 2.543879 6.103766 6.663485 4.951392 5.917076 25 C 3.990660 7.098321 7.705514 6.407428 7.375276 26 C 4.709115 8.059137 9.050646 7.373489 8.331933 27 C 6.084174 9.113438 10.087310 8.707558 9.671477 28 C 6.769669 9.319684 9.961067 9.179270 10.147449 29 C 6.299602 8.512496 8.761839 8.431275 9.386572 30 C 4.982639 7.374538 7.552771 7.046338 8.000675 31 C 8.201104 10.567036 11.214915 10.607690 11.575565 32 H 7.357314 6.851171 5.439701 4.589393 3.644418 33 H 7.422563 7.292133 2.745975 4.936090 4.594111 34 H 3.026953 2.593213 4.474843 2.434873 2.788839 35 H 6.186117 2.682910 4.493112 6.019481 6.368916 36 H 3.735971 5.600764 3.074769 3.328689 4.060502 37 H 2.447357 6.567930 8.110733 5.294507 6.158323 38 H 4.436750 8.158600 9.399842 7.228358 8.158717 39 H 6.782927 9.924776 11.107570 9.500471 10.454157 40 H 7.123286 8.925372 8.891473 9.047897 9.983071 41 H 4.915621 6.880279 6.616047 6.597016 7.520511 42 H 5.281418 6.500102 2.262421 3.352329 3.520839 43 H 4.705996 6.982961 3.837469 2.603224 2.706324 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354725 0.000000 9 N 8.193106 6.625933 6.152853 0.000000 10 N 15.693242 14.242251 13.681129 7.618025 0.000000 11 C 1.354116 1.321324 2.090168 7.821930 15.424072 12 C 1.321297 2.200134 1.341603 7.202013 14.610201 13 C 3.610174 2.432208 1.452575 4.906297 12.358933 14 C 4.482951 2.876427 2.439957 3.780530 11.382288 15 C 4.941098 3.756636 3.294868 3.593197 10.951867 16 C 5.568367 4.251288 4.219061 4.002795 11.078255 17 C 6.191393 5.232377 5.174105 4.760146 11.242331 18 C 6.484461 5.913621 5.553492 4.992492 11.045476 19 C 5.723411 5.400807 4.775228 4.964876 11.291858 20 C 4.792399 4.295010 3.551288 4.490835 11.405505 21 C 5.790027 4.342187 3.767399 2.407425 9.951371 22 C 7.091821 5.398525 5.049790 1.301108 8.877114 23 C 9.195615 7.255018 7.183386 2.306094 7.771034 24 C 9.308324 7.569651 7.258448 1.376635 6.866956 25 C 10.636907 8.983215 8.586842 2.458322 5.391330 26 C 11.812977 10.040188 9.744035 3.736337 4.832209 27 C 13.047815 11.342779 10.980690 4.875520 3.509434 28 C 13.225631 11.695229 11.193598 5.074033 2.595330 29 C 12.193926 10.809534 10.208900 4.227093 3.511473 30 C 10.866864 9.436266 8.869489 2.843552 4.834429 31 C 14.585142 13.101855 12.564235 6.476292 1.159563 32 H 2.149398 2.100321 3.130810 8.575388 16.179219 33 H 2.148496 3.228266 2.129973 7.348369 14.530861 34 H 5.852495 4.212291 4.460739 4.126804 11.210398 35 H 7.532166 6.996736 6.633720 5.386103 10.714064 36 H 6.045078 4.890406 4.045901 2.564172 9.715901 37 H 10.054739 8.032463 8.076552 3.348605 7.733898 38 H 11.852895 9.950627 9.785850 4.090256 5.633897 39 H 13.957025 12.179295 11.879608 5.838731 3.489486 40 H 12.512888 11.286687 10.589098 4.860450 3.493012 41 H 10.091033 8.812220 8.149549 2.474328 5.652045 42 H 3.932233 3.306802 2.067198 4.960432 12.152051 43 H 4.154947 2.790074 2.084567 5.113605 12.451397 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060817 3.615603 1.517732 0.000000 15 C 4.681849 4.131585 2.686965 1.564595 0.000000 16 C 5.077792 5.052515 3.896767 2.591145 1.482953 17 C 5.836114 5.771493 4.998263 3.828769 2.454961 18 C 6.425264 5.926059 5.313556 4.369466 2.813820 19 C 5.884779 5.003783 4.510200 3.881146 2.424731 20 C 4.918004 3.924891 3.181534 2.682993 1.472790 21 C 5.489367 4.801847 2.599158 1.471908 1.581489 22 C 6.617940 6.182813 3.884372 2.622852 2.681231 23 C 8.507584 8.410323 6.087607 4.796177 4.887158 24 C 8.803450 8.386701 6.042100 4.837582 4.724332 25 C 10.204022 9.658347 7.322128 6.191090 5.954643 26 C 11.289094 10.874198 8.488282 7.335764 7.193660 27 C 12.581454 12.067347 9.695435 8.585972 8.361971 28 C 12.893215 12.179302 9.887163 8.853070 8.485725 29 C 11.962901 11.113521 8.911880 7.937471 7.471527 30 C 10.598374 9.810202 7.585624 6.568568 6.140791 31 C 14.290368 13.516416 11.247596 10.248093 9.841692 32 H 1.080138 3.134247 4.462508 4.878384 5.454751 33 H 3.148374 1.079562 2.878857 4.062270 4.430171 34 H 5.124384 5.452078 4.160403 2.760529 2.221777 35 H 7.493502 6.979368 6.341504 5.358495 3.797324 36 H 5.965619 4.905605 2.759032 2.181997 2.211434 37 H 9.279681 9.333739 7.032241 5.738104 5.863477 38 H 11.218056 10.984453 8.576475 7.390476 7.388058 39 H 13.433163 13.002944 10.602668 9.479146 9.311343 40 H 12.390455 11.395977 9.304442 8.417433 7.853868 41 H 9.922478 9.004658 6.886821 5.943948 5.411298 42 H 4.143975 2.666196 1.086726 2.175073 2.895060 43 H 3.901603 3.177454 1.093324 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640449 3.725285 4.037631 3.619204 2.644905 22 C 3.104464 4.126687 4.620546 4.559297 3.864349 23 C 4.749756 5.577270 6.283843 6.593602 6.128678 24 C 4.828625 5.531312 5.926208 6.116908 5.737514 25 C 6.068919 6.585925 6.784557 7.001889 6.783424 26 C 7.182668 7.699671 8.008514 8.321965 8.109923 27 C 8.373317 8.778780 8.951107 9.268185 9.157102 28 C 8.609073 8.897401 8.840963 9.080529 9.074407 29 C 7.713285 7.962115 7.756847 7.894321 7.917220 30 C 6.403889 6.757198 6.652834 6.765779 6.685297 31 C 9.967035 10.179508 10.037273 10.281497 10.348287 32 H 5.613248 6.302823 7.021064 6.631281 5.766128 33 H 5.521184 6.145583 6.051215 4.955989 3.929546 34 H 1.082010 2.111355 3.399435 3.843460 3.429401 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480136 4.377472 4.349922 3.676558 2.713125 37 H 5.576315 6.348216 7.142800 7.558698 7.137742 38 H 7.278298 7.885868 8.377523 8.742651 8.450990 39 H 9.257485 9.672623 9.916379 10.283698 10.164989 40 H 8.175812 8.322930 7.931086 7.993961 8.109396 41 H 5.812486 6.128337 5.869800 5.857807 5.795274 42 H 4.299120 5.240869 5.257939 4.248733 2.947537 43 H 4.684613 5.885937 6.293351 5.539525 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092758 4.721746 3.032155 2.508934 1.400089 27 C 7.277182 5.973751 4.413338 3.780067 2.421860 28 C 7.448058 6.309129 5.212713 4.271646 2.796001 29 C 6.485982 5.518662 4.950502 3.764364 2.421356 30 C 5.126645 4.133745 3.767912 2.485200 1.399609 31 C 8.826252 7.727455 6.624512 5.707398 4.231768 32 H 6.316479 7.332819 9.050963 9.468568 10.898728 33 H 5.016052 6.466422 8.799978 8.614031 9.790200 34 H 2.971214 3.096397 4.332394 4.714763 6.047640 35 H 4.850394 5.234663 6.645128 6.196289 6.860763 36 H 1.085227 2.126333 4.476436 3.904941 4.939077 37 H 4.931834 3.482611 1.080049 2.210053 2.943450 38 H 6.288679 4.841543 2.741226 2.737983 2.161548 39 H 8.219742 6.866712 5.076362 4.654756 3.404988 40 H 6.946440 6.154465 5.889949 4.632262 3.404487 41 H 4.473651 3.736782 4.030950 2.675085 2.145756 42 H 2.759265 4.155369 6.491051 6.216738 7.364351 43 H 3.070926 4.102893 6.084194 6.130025 7.410162 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722436 32 H 11.925190 13.244530 13.626107 12.746482 11.371694 33 H 11.060851 12.184974 12.180625 11.044749 9.796987 34 H 7.017637 8.281367 8.690387 7.937589 6.609366 35 H 8.038241 8.858736 8.655814 7.581749 6.610529 36 H 6.244447 7.311352 7.309757 6.235523 4.948750 37 H 2.926240 4.256596 5.285912 5.303284 4.303234 38 H 1.084525 2.131928 3.385363 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405001 3.871143 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609016 9.726990 9.768397 8.695789 7.430423 43 H 8.481475 9.702584 9.978553 9.090942 7.778187 31 32 33 34 35 31 C 0.000000 32 H 15.036659 0.000000 33 H 13.469526 4.163365 0.000000 34 H 10.079708 5.524246 6.068541 0.000000 35 H 9.762673 8.060108 7.049520 4.189892 0.000000 36 H 8.627184 6.889808 4.887921 3.980462 5.092424 37 H 6.626446 9.743843 9.777983 5.032212 7.444346 38 H 4.584407 11.783615 11.266192 6.953036 8.479468 39 H 2.673774 14.058538 13.157750 9.085268 9.811648 40 H 2.675435 13.216641 11.232021 8.522295 7.679910 41 H 4.599264 10.741107 8.923798 6.170475 5.859699 42 H 11.075172 5.193273 2.573654 4.776635 6.230783 43 H 11.339721 4.807813 3.535393 4.762999 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585209 2.284111 0.000000 39 H 8.302910 4.712429 2.456400 0.000000 40 H 6.564845 6.320953 4.954605 4.299223 0.000000 41 H 4.165118 4.771863 4.293353 4.954500 2.479074 42 H 2.498141 7.499389 8.825801 10.684644 8.971260 43 H 3.209686 6.966426 8.491381 10.557103 9.544183 41 42 43 41 H 0.000000 42 H 6.631348 0.000000 43 H 7.174264 1.778603 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): 0.3240873 0.0641933 0.0618321 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 2862.2131101090 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 = 2862.1790178903 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000015 0.000011 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. B after Tr= 0.000008 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 970. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1800 1307. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 970. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1180 223. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001253 -0.000000239 0.000000103 2 9 -0.000000265 -0.000001778 0.000000057 3 9 -0.000001068 0.000000785 -0.000000172 4 8 0.000000820 0.000000630 0.000000260 5 1 0.000001221 0.000000327 -0.000000184 6 7 -0.000000288 0.000001287 0.000000224 7 7 0.000000854 0.000000739 -0.000000100 8 7 0.000000314 0.000001407 0.000000369 9 7 -0.000000033 -0.000000091 -0.000000089 10 7 -0.000000832 -0.000001043 -0.000000163 11 6 0.000000705 0.000001125 -0.000000130 12 6 -0.000000169 0.000001568 -0.000000350 13 6 -0.000000034 0.000001361 0.000000046 14 6 0.000000304 0.000000667 -0.000000145 15 6 -0.000000135 0.000000022 0.000000021 16 6 -0.000000128 -0.000000676 -0.000000028 17 6 -0.000000454 -0.000001115 0.000000009 18 6 -0.000001058 -0.000000998 -0.000000067 19 6 -0.000001518 -0.000000419 -0.000000021 20 6 -0.000000990 0.000000265 -0.000000134 21 6 -0.000000046 0.000000365 0.000000063 22 6 0.000000467 0.000000148 0.000000095 23 6 0.000001156 -0.000000467 0.000000055 24 6 0.000000477 -0.000000255 0.000000078 25 6 0.000000229 -0.000000476 0.000000049 26 6 0.000000649 -0.000000629 0.000000002 27 6 0.000000366 -0.000000864 -0.000000041 28 6 -0.000000318 -0.000000741 -0.000000090 29 6 -0.000000738 -0.000000615 -0.000000082 30 6 -0.000000485 -0.000000495 -0.000000051 31 6 -0.000000660 -0.000000869 0.000000303 32 1 0.000000951 0.000000812 0.000000033 33 1 -0.000000684 0.000001870 -0.000000064 34 1 0.000000522 -0.000000829 0.000000059 35 1 -0.000001521 -0.000001403 -0.000000076 36 1 -0.000000384 0.000000835 -0.000000034 37 1 0.000001457 -0.000000837 0.000000172 38 1 0.000001146 -0.000000854 0.000000076 39 1 0.000000635 -0.000001062 0.000000126 40 1 -0.000001292 -0.000000409 -0.000000046 41 1 -0.000000778 -0.000000201 -0.000000085 42 1 -0.000000296 0.000001573 -0.000000054 43 1 0.000000645 0.000001580 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001870 RMS 0.000000708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000076 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 26 67 DE= -1.27D-11 DEPred=-2.69D-11 R= 4.73D-01 Trust test= 4.73D-01 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 -1 0 0 Eigenvalues --- 0.00173 0.00205 0.00381 0.00857 0.01185 Eigenvalues --- 0.01270 0.01533 0.01606 0.01693 0.01813 Eigenvalues --- 0.01869 0.01940 0.01971 0.02045 0.02101 Eigenvalues --- 0.02126 0.02154 0.02158 0.02166 0.02200 Eigenvalues --- 0.02209 0.02222 0.02252 0.02258 0.02390 Eigenvalues --- 0.02492 0.02548 0.02580 0.02609 0.02888 Eigenvalues --- 0.03210 0.03680 0.04649 0.05132 0.05427 Eigenvalues --- 0.05720 0.05828 0.06418 0.06965 0.07192 Eigenvalues --- 0.07622 0.08075 0.09241 0.10475 0.12454 Eigenvalues --- 0.12767 0.14298 0.15706 0.15845 0.15928 Eigenvalues --- 0.15996 0.16004 0.16007 0.16029 0.16122 Eigenvalues --- 0.16325 0.17443 0.18672 0.19705 0.21070 Eigenvalues --- 0.21999 0.22393 0.22910 0.22943 0.23852 Eigenvalues --- 0.24157 0.24402 0.24564 0.24905 0.25001 Eigenvalues --- 0.25481 0.25572 0.25965 0.26723 0.27748 Eigenvalues --- 0.29312 0.29990 0.30959 0.31654 0.32589 Eigenvalues --- 0.33141 0.33642 0.34369 0.34602 0.34886 Eigenvalues --- 0.34993 0.35169 0.35285 0.35316 0.35409 Eigenvalues --- 0.35427 0.35503 0.35601 0.35823 0.36033 Eigenvalues --- 0.36082 0.36378 0.36694 0.40445 0.42323 Eigenvalues --- 0.42483 0.43319 0.44493 0.45834 0.46314 Eigenvalues --- 0.46636 0.47696 0.48188 0.48895 0.50014 Eigenvalues --- 0.50704 0.51050 0.51285 0.52812 0.53639 Eigenvalues --- 0.54092 0.56750 0.57545 0.58407 0.60489 Eigenvalues --- 0.64512 0.68459 1.28509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.06099887D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.94813 0.05187 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 -0.00000 0.00000 0.00000 3.29373 R2 3.24114 0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 -0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 -0.00000 0.00000 0.00000 2.55891 R8 2.49689 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 -0.00000 -0.00000 2.74497 R13 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-0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.365584D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675990 5.266851 7.282242 2 9 0 -1.112127 8.030618 3.892276 3 9 0 3.895905 9.710000 3.958729 4 8 0 3.114758 5.646235 4.846702 5 1 0 3.306556 5.419898 3.914986 6 7 0 5.274095 7.430731 0.934980 7 7 0 4.410516 6.014510 2.459426 8 7 0 4.980443 7.078953 3.073777 9 7 0 2.050522 7.512679 8.466838 10 7 0 -0.484188 9.387386 15.401896 11 6 0 4.610251 6.276164 1.179762 12 6 0 5.484032 7.909616 2.148413 13 6 0 4.949458 7.185159 4.522132 14 6 0 3.544684 6.939812 5.041677 15 6 0 2.434315 8.036710 4.932846 16 6 0 1.071787 7.565203 4.585929 17 6 0 0.122036 8.444061 4.215722 18 6 0 0.362436 9.864352 4.399352 19 6 0 1.650020 10.255205 4.347637 20 6 0 2.671522 9.404775 4.441686 21 6 0 3.085508 7.562561 6.293817 22 6 0 2.306323 6.890293 7.353248 23 6 0 1.026423 5.483204 8.854805 24 6 0 1.324891 6.728192 9.334688 25 6 0 0.937755 7.281967 10.646716 26 6 0 0.400364 6.469931 11.652727 27 6 0 0.030930 7.006656 12.875455 28 6 0 0.201105 8.375255 13.112420 29 6 0 0.743942 9.195424 12.117798 30 6 0 1.108035 8.648372 10.897411 31 6 0 -0.177932 8.935556 14.378840 32 1 0 4.264359 5.609144 0.403784 33 1 0 5.980217 8.834829 2.399881 34 1 0 0.846364 6.508842 4.649427 35 1 0 -0.458759 10.489140 4.744800 36 1 0 3.720713 8.340019 6.705875 37 1 0 0.459414 4.694665 9.327261 38 1 0 0.277531 5.404655 11.490575 39 1 0 -0.383105 6.371226 13.650019 40 1 0 0.876429 10.255193 12.304031 41 1 0 1.529352 9.276656 10.121838 42 1 0 5.323218 8.167815 4.797202 43 1 0 5.598909 6.417485 4.951375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186895 0.000000 3 F 5.976231 5.282530 0.000000 4 O 2.854092 4.945985 4.232361 0.000000 5 H 3.744407 5.132362 4.330614 0.977808 0.000000 6 N 7.610288 7.063236 4.029582 4.811313 4.098182 7 N 5.594299 6.051226 4.021116 2.741114 1.921184 8 N 5.649275 6.220532 2.980229 2.945629 2.502398 9 N 2.566571 5.585448 5.343847 4.209702 5.164950 10 N 9.358096 11.606312 12.257054 11.762685 12.730271 11 C 6.846084 6.571260 4.474838 4.009958 3.148693 12 C 6.916762 6.823856 3.006787 4.244658 3.749784 13 C 4.691876 6.152587 2.793245 2.416559 2.486744 14 C 3.363175 4.919031 2.995008 1.377024 1.906903 15 C 3.710369 3.695954 2.425912 2.486925 2.940161 16 C 3.594105 2.338214 3.601275 2.814991 3.169652 17 C 4.681130 1.341161 3.988826 4.145160 4.401951 18 C 5.583323 2.407081 3.564180 5.056472 5.353095 19 C 5.787595 3.575695 2.343608 4.861803 5.129473 20 C 5.116861 4.062777 1.351119 3.806196 4.069390 21 C 2.869497 4.858664 3.274274 2.401522 3.209160 22 C 1.742965 4.996446 4.690445 2.912734 3.870939 23 C 1.715138 5.974062 7.076107 4.522456 5.441031 24 C 2.543880 6.103706 6.663500 4.951391 5.917077 25 C 3.990660 7.098236 7.705528 6.407427 7.375277 26 C 4.709115 8.059030 9.050660 7.373492 8.331936 27 C 6.084174 9.113319 10.087324 8.707561 9.671480 28 C 6.769670 9.319571 9.961082 9.179271 10.147450 29 C 6.299604 8.512402 8.761853 8.431272 9.386571 30 C 4.982640 7.374459 7.552786 7.046335 8.000674 31 C 8.201105 10.566914 11.214929 10.607691 11.575567 32 H 7.357310 6.851256 5.439707 4.589388 3.644413 33 H 7.422553 7.292142 2.745958 4.936084 4.594101 34 H 3.026969 2.593216 4.474838 2.434876 2.788862 35 H 6.186119 2.682911 4.493113 6.019479 6.368940 36 H 3.735968 5.600751 3.074793 3.328690 4.060504 37 H 2.447357 6.567906 8.110745 5.294501 6.158320 38 H 4.436749 8.158491 9.399858 7.228365 8.158723 39 H 6.782927 9.924646 11.107585 9.500476 10.454161 40 H 7.123287 8.925285 8.891486 9.047893 9.983069 41 H 4.915623 6.880223 6.616062 6.597009 7.520509 42 H 5.281410 6.500106 2.262430 3.352330 3.520835 43 H 4.705975 6.982972 3.837476 2.603227 2.706319 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193108 6.625940 6.152857 0.000000 10 N 15.693247 14.242259 13.681139 7.618026 0.000000 11 C 1.354117 1.321324 2.090169 7.821934 15.424076 12 C 1.321297 2.200134 1.341604 7.202016 14.610211 13 C 3.610174 2.432207 1.452574 4.906302 12.358947 14 C 4.482948 2.876434 2.439958 3.780531 11.382292 15 C 4.941103 3.756657 3.294875 3.593188 10.951849 16 C 5.568385 4.251326 4.219080 4.002766 11.078202 17 C 6.191431 5.232433 5.174135 4.760096 11.242235 18 C 6.484503 5.913674 5.553520 4.992439 11.045373 19 C 5.723443 5.400849 4.775250 4.964843 11.291794 20 C 4.792413 4.295038 3.551301 4.490826 11.405482 21 C 5.790029 4.342196 3.767402 2.407426 9.951373 22 C 7.091820 5.398529 5.049790 1.301108 8.877115 23 C 9.195608 7.255015 7.183382 2.306094 7.771035 24 C 9.308323 7.569654 7.258450 1.376636 6.866957 25 C 10.636907 8.983220 8.586847 2.458323 5.391331 26 C 11.812980 10.040195 9.744045 3.736340 4.832209 27 C 13.047819 11.342786 10.980701 4.875523 3.509434 28 C 13.225634 11.695236 11.193606 5.074034 2.595330 29 C 12.193927 10.809539 10.208904 4.227091 3.511474 30 C 10.866864 9.436270 8.869491 2.843548 4.834429 31 C 14.585146 13.101863 12.564245 6.476292 1.159563 32 H 2.149399 2.100321 3.130811 8.575392 16.179221 33 H 2.148496 3.228266 2.129973 7.348370 14.530872 34 H 5.852504 4.212321 4.460752 4.126780 11.210352 35 H 7.532211 6.996791 6.633747 5.386035 10.713926 36 H 6.045083 4.890413 4.045904 2.564180 9.715913 37 H 10.054730 8.032457 8.076546 3.348605 7.733899 38 H 11.852899 9.950635 9.785864 4.090263 5.633897 39 H 13.957030 12.179303 11.879622 5.838735 3.489486 40 H 12.512888 11.286692 10.589099 4.860446 3.493013 41 H 10.091031 8.812222 8.149545 2.474320 5.652045 42 H 3.932235 3.306803 2.067199 4.960440 12.152072 43 H 4.154949 2.790067 2.084566 5.113607 12.451416 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538730 0.000000 14 C 4.060819 3.615600 1.517732 0.000000 15 C 4.681865 4.131585 2.686963 1.564591 0.000000 16 C 5.077827 5.052525 3.896772 2.591146 1.482954 17 C 5.836172 5.771516 4.998272 3.828770 2.454961 18 C 6.425324 5.926083 5.313560 4.369464 2.813819 19 C 5.884825 5.003800 4.510202 3.881143 2.424729 20 C 4.918031 3.924896 3.181535 2.682992 1.472790 21 C 5.489374 4.801847 2.599156 1.471908 1.581490 22 C 6.617943 6.182811 3.884369 2.622851 2.681230 23 C 8.507579 8.410317 6.087602 4.796174 4.887158 24 C 8.803451 8.386701 6.042102 4.837583 4.724326 25 C 10.204023 9.658350 7.322135 6.191091 5.954632 26 C 11.289096 10.874206 8.488297 7.335770 7.193646 27 C 12.581456 12.067356 9.695452 8.585978 8.361956 28 C 12.893218 12.179309 9.887175 8.853073 8.485709 29 C 11.962904 11.113523 8.911884 7.937470 7.471514 30 C 10.598377 9.810202 7.585625 6.568565 6.140780 31 C 14.290372 13.516424 11.247609 10.248096 9.841675 32 H 1.080138 3.134247 4.462508 4.878388 5.454772 33 H 3.148375 1.079562 2.878859 4.062265 4.430161 34 H 5.124408 5.452082 4.160407 2.760530 2.221778 35 H 7.493565 6.979393 6.341504 5.358490 3.797321 36 H 5.965626 4.905608 2.759030 2.181998 2.211436 37 H 9.279673 9.333732 7.032234 5.738101 5.863478 38 H 11.218059 10.984465 8.576496 7.390486 7.388047 39 H 13.433166 13.002956 10.602690 9.479154 9.311326 40 H 12.390458 11.395977 9.304441 8.417429 7.853855 41 H 9.922481 9.004654 6.886813 5.943941 5.411290 42 H 4.143977 2.666198 1.086727 2.175073 2.895056 43 H 3.901600 3.177459 1.093325 2.121514 3.554840 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452149 0.000000 19 C 2.761747 2.373263 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332494 0.000000 21 C 2.640447 3.725276 4.037618 3.619195 2.644906 22 C 3.104454 4.126666 4.620522 4.559283 3.864348 23 C 4.749745 5.577247 6.283821 6.593590 6.128678 24 C 4.828599 5.531264 5.926160 6.116879 5.737507 25 C 6.068882 6.585859 6.784488 7.001847 6.783411 26 C 7.182622 7.699590 8.008432 8.321915 8.109907 27 C 8.373267 8.778690 8.951014 9.268128 9.157083 28 C 8.609025 8.897315 8.840871 9.080473 9.074387 29 C 7.713246 7.962042 7.756767 7.894272 7.917203 30 C 6.403856 6.757137 6.652766 6.765737 6.685284 31 C 9.966984 10.179416 10.037174 10.281436 10.348265 32 H 5.613290 6.302893 7.021136 6.631337 5.766160 33 H 5.521181 6.145589 6.051220 4.955989 3.929538 34 H 1.082010 2.111356 3.399437 3.843459 3.429401 35 H 3.304121 2.190797 1.088143 2.158567 3.326617 36 H 3.480132 4.377460 4.349904 3.676547 2.713128 37 H 5.576309 6.348198 7.142783 7.558690 7.137745 38 H 7.278251 7.885787 8.377443 8.742604 8.450976 39 H 9.257430 9.672526 9.916280 10.283637 10.164968 40 H 8.175776 8.322863 7.931009 7.993913 8.109380 41 H 5.812463 6.128292 5.869748 5.857774 5.795265 42 H 4.299121 5.240870 5.257935 4.248728 2.947534 43 H 4.684618 5.885943 6.293351 5.539523 4.213464 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862027 3.587941 2.540542 1.475791 0.000000 26 C 6.092762 4.721748 3.032152 2.508935 1.400089 27 C 7.277186 5.973753 4.413337 3.780067 2.421860 28 C 7.448060 6.309130 5.212715 4.271647 2.796002 29 C 6.485979 5.518660 4.950505 3.764364 2.421356 30 C 5.126642 4.133743 3.767915 2.485200 1.399609 31 C 8.826253 7.727456 6.624513 5.707399 4.231769 32 H 6.316488 7.332823 9.050958 9.468569 10.898729 33 H 5.016049 6.466418 8.799972 8.614031 9.790204 34 H 2.971213 3.096390 4.332385 4.714741 6.047608 35 H 4.850375 5.234632 6.645096 6.196226 6.860673 36 H 1.085227 2.126334 4.476437 3.904947 4.939085 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288687 4.841548 2.741221 2.737985 2.161548 39 H 8.219748 6.866715 5.076360 4.654756 3.404989 40 H 6.946435 6.154462 5.889953 4.632262 3.404487 41 H 4.473643 3.736777 4.030954 2.675085 2.145756 42 H 2.759264 4.155368 6.491049 6.216744 7.364362 43 H 3.070918 4.102885 6.084182 6.130025 7.410168 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925189 13.244529 13.626108 12.746485 11.371697 33 H 11.060862 12.184986 12.180633 11.044751 9.796986 34 H 7.017595 8.281322 8.690346 7.937556 6.609339 35 H 8.038133 8.858614 8.655692 7.581642 6.610438 36 H 6.244461 7.311366 7.309768 6.235528 4.948752 37 H 2.926234 4.256592 5.285914 5.303289 4.303240 38 H 1.084525 2.131927 3.385363 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154931 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609037 9.727012 9.768414 8.695796 7.430427 43 H 8.481494 9.702606 9.978567 9.090945 7.778184 31 32 33 34 35 31 C 0.000000 32 H 15.036661 0.000000 33 H 13.469536 4.163366 0.000000 34 H 10.079663 5.524276 6.068535 0.000000 35 H 9.762542 8.060187 7.049524 4.189894 0.000000 36 H 8.627195 6.889817 4.887921 3.980461 5.092399 37 H 6.626448 9.743835 9.777976 5.032207 7.444322 38 H 4.584407 11.783614 11.266208 6.952993 8.479362 39 H 2.673774 14.058536 13.157766 9.085218 9.811517 40 H 2.675436 13.216646 11.232020 8.522266 7.679807 41 H 4.599264 10.741112 8.923790 6.170458 5.859629 42 H 11.075191 5.193275 2.573656 4.776636 6.230774 43 H 11.339739 4.807809 3.535402 4.763004 7.301807 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585227 2.284095 0.000000 39 H 8.302928 4.712422 2.456399 0.000000 40 H 6.564846 6.320960 4.954605 4.299223 0.000000 41 H 4.165112 4.771871 4.293353 4.954500 2.479074 42 H 2.498140 7.499386 8.825828 10.684672 8.971262 43 H 3.209676 6.966412 8.491409 10.557132 9.544180 41 42 43 41 H 0.000000 42 H 6.631342 0.000000 43 H 7.174248 1.778603 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): 0.3240881 0.0641935 0.0618321 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 2862.2136444043 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 = 2862.1795521886 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000039 -0.000026 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 2698 2495. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1194 250. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001155 -0.000000069 -0.000000090 2 9 -0.000000396 -0.000001850 -0.000000017 3 9 -0.000001249 0.000000799 -0.000000009 4 8 0.000001097 0.000000497 0.000000421 5 1 0.000001059 0.000000421 -0.000000242 6 7 0.000000184 0.000001177 -0.000000019 7 7 0.000000704 0.000001110 0.000000407 8 7 0.000000128 0.000000877 -0.000000360 9 7 0.000000068 0.000000015 0.000000219 10 7 -0.000000778 -0.000001045 -0.000000061 11 6 0.000000664 0.000001483 -0.000000062 12 6 -0.000000390 0.000001627 0.000000070 13 6 0.000000249 0.000001333 0.000000032 14 6 0.000000616 0.000000214 -0.000000108 15 6 -0.000000851 0.000000425 0.000000300 16 6 0.000000218 -0.000000870 0.000000035 17 6 -0.000000243 -0.000000774 -0.000000004 18 6 -0.000001475 -0.000001365 -0.000000164 19 6 -0.000001255 -0.000000279 -0.000000039 20 6 -0.000000684 0.000000138 -0.000000181 21 6 -0.000000065 0.000000521 -0.000000288 22 6 0.000000228 -0.000000233 0.000000043 23 6 0.000001094 -0.000000489 0.000000266 24 6 0.000000497 -0.000000280 -0.000000102 25 6 0.000000184 -0.000000499 0.000000024 26 6 0.000000606 -0.000000654 0.000000146 27 6 0.000000428 -0.000000956 -0.000000069 28 6 -0.000000323 -0.000000709 0.000000032 29 6 -0.000000786 -0.000000619 -0.000000088 30 6 -0.000000495 -0.000000355 -0.000000027 31 6 -0.000000650 -0.000000902 -0.000000002 32 1 0.000000935 0.000000796 0.000000058 33 1 -0.000000682 0.000001762 -0.000000194 34 1 0.000000495 -0.000000667 0.000000106 35 1 -0.000001501 -0.000001377 -0.000000094 36 1 -0.000000297 0.000000809 -0.000000032 37 1 0.000001519 -0.000000777 0.000000072 38 1 0.000001199 -0.000000802 0.000000106 39 1 0.000000733 -0.000001046 0.000000123 40 1 -0.000001329 -0.000000425 -0.000000079 41 1 -0.000000871 -0.000000197 -0.000000062 42 1 -0.000000354 0.000001521 -0.000000103 43 1 0.000000612 0.000001711 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001850 RMS 0.000000716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000076 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 26 68 DE= 2.55D-11 DEPred=-3.37D-11 R=-7.57D-01 Trust test=-7.57D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00169 0.00262 0.00362 0.00978 0.01151 Eigenvalues --- 0.01279 0.01530 0.01589 0.01700 0.01814 Eigenvalues --- 0.01874 0.01945 0.01980 0.02039 0.02102 Eigenvalues --- 0.02124 0.02155 0.02161 0.02177 0.02201 Eigenvalues --- 0.02212 0.02234 0.02247 0.02257 0.02394 Eigenvalues --- 0.02493 0.02548 0.02589 0.02612 0.02892 Eigenvalues --- 0.03199 0.03614 0.04522 0.05197 0.05421 Eigenvalues --- 0.05711 0.05843 0.06441 0.06937 0.07218 Eigenvalues --- 0.07751 0.08074 0.09242 0.10490 0.12523 Eigenvalues --- 0.12837 0.14400 0.15706 0.15848 0.15913 Eigenvalues --- 0.15995 0.16004 0.16007 0.16029 0.16113 Eigenvalues --- 0.16353 0.17441 0.18652 0.19758 0.21044 Eigenvalues --- 0.22000 0.22509 0.22878 0.22956 0.23822 Eigenvalues --- 0.24167 0.24401 0.24553 0.24897 0.25001 Eigenvalues --- 0.25506 0.25538 0.25958 0.26835 0.27846 Eigenvalues --- 0.29135 0.30041 0.30824 0.31512 0.32593 Eigenvalues --- 0.33153 0.33575 0.34348 0.34688 0.34876 Eigenvalues --- 0.34987 0.35163 0.35279 0.35317 0.35409 Eigenvalues --- 0.35427 0.35507 0.35601 0.35820 0.36014 Eigenvalues --- 0.36068 0.36331 0.36671 0.40177 0.42231 Eigenvalues --- 0.42467 0.43136 0.44136 0.45830 0.46269 Eigenvalues --- 0.46599 0.47607 0.48085 0.48849 0.49908 Eigenvalues --- 0.50599 0.51088 0.51214 0.52855 0.53676 Eigenvalues --- 0.54149 0.56751 0.57704 0.58457 0.60607 Eigenvalues --- 0.64538 0.68349 1.28533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-9.10491612D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69357289D-03 Quartic linear search produced a step of -0.72488. Iteration 1 RMS(Cart)= 0.00002783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 -0.00000 -0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 -0.00000 0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 -0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 -0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 -0.00000 0.00000 2.74497 R13 2.45874 0.00000 0.00000 -0.00000 0.00000 2.45874 R14 2.60146 -0.00000 -0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 -0.00000 0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 -0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 -0.00000 -0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.95665 0.00000 0.00000 0.00000 0.00001 2.95666 R22 2.78150 0.00000 -0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 -0.00000 -0.00000 -0.00000 -0.00000 2.80238 R24 2.78317 0.00000 -0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 -0.00000 -0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 -0.00000 -0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 -0.00000 -0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54469 R30 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 0.00000 0.00000 -0.00000 0.00000 2.79109 R33 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 -0.00000 -0.00000 0.00000 -0.00000 2.27901 A8 1.95045 -0.00000 -0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 -0.00000 0.00000 2.00206 A10 2.15754 -0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 -0.00000 -0.00000 -0.00000 2.12358 A12 1.92772 0.00000 -0.00000 -0.00000 -0.00000 1.92772 A13 2.21126 -0.00000 -0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 -0.00000 -0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 -0.00000 -0.00000 0.00000 0.00000 1.88721 A17 1.90440 0.00000 0.00000 -0.00000 0.00000 1.90440 A18 1.95828 0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A20 1.90840 -0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 -0.00000 -0.00000 -0.00000 -0.00000 1.97400 A22 2.01216 0.00000 -0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 0.00000 -0.00000 -0.00000 -0.00000 2.00480 A24 2.11733 0.00000 -0.00000 0.00000 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0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 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 0.000028 0.000004 NO Predicted change in Energy=-2.443429D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675942 5.266865 7.282231 2 9 0 -1.112107 8.030602 3.892201 3 9 0 3.895924 9.710004 3.958772 4 8 0 3.114756 5.646232 4.846709 5 1 0 3.306552 5.419897 3.914992 6 7 0 5.274089 7.430748 0.934994 7 7 0 4.410516 6.014516 2.459433 8 7 0 4.980443 7.078955 3.073789 9 7 0 2.050521 7.512676 8.466845 10 7 0 -0.484149 9.387377 15.401920 11 6 0 4.610247 6.276179 1.179770 12 6 0 5.484027 7.909626 2.148430 13 6 0 4.949458 7.185153 4.522145 14 6 0 3.544682 6.939809 5.041686 15 6 0 2.434312 8.036709 4.932847 16 6 0 1.071792 7.565198 4.585909 17 6 0 0.122049 8.444052 4.215670 18 6 0 0.362440 9.864343 4.399291 19 6 0 1.650025 10.255202 4.347606 20 6 0 2.671526 9.404774 4.441688 21 6 0 3.085496 7.562560 6.293820 22 6 0 2.306307 6.890294 7.353249 23 6 0 1.026383 5.483217 8.854798 24 6 0 1.324878 6.728195 9.334691 25 6 0 0.937754 7.281967 10.646724 26 6 0 0.400387 6.469926 11.652743 27 6 0 0.030963 7.006649 12.875475 28 6 0 0.201124 8.375250 13.112436 29 6 0 0.743937 9.195424 12.117806 30 6 0 1.108021 8.648375 10.897414 31 6 0 -0.177902 8.935548 14.378860 32 1 0 4.264355 5.609163 0.403788 33 1 0 5.980211 8.834838 2.399902 34 1 0 0.846367 6.508838 4.649413 35 1 0 -0.458765 10.489133 4.744711 36 1 0 3.720700 8.340017 6.705881 37 1 0 0.459358 4.694687 9.327248 38 1 0 0.277568 5.404648 11.490594 39 1 0 -0.383052 6.371214 13.650046 40 1 0 0.876414 10.255196 12.304035 41 1 0 1.529320 9.276662 10.121835 42 1 0 5.323221 8.167807 4.797221 43 1 0 5.598906 6.417475 4.951384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186884 0.000000 3 F 5.976218 5.282537 0.000000 4 O 2.854098 4.945975 4.232363 0.000000 5 H 3.744411 5.132334 4.330623 0.977809 0.000000 6 N 7.610288 7.063171 4.029588 4.811313 4.098184 7 N 5.594306 6.051181 4.021126 2.741115 1.921187 8 N 5.649282 6.220497 2.980233 2.945629 2.502400 9 N 2.566571 5.585502 5.343827 4.209703 5.164950 10 N 9.358095 11.606412 12.257029 11.762685 12.730272 11 C 6.846086 6.571196 4.474848 4.009959 3.148695 12 C 6.916763 6.823808 3.006787 4.244657 3.749785 13 C 4.691888 6.152575 2.793241 2.416558 2.486745 14 C 3.363179 4.919027 2.995005 1.377024 1.906903 15 C 3.710360 3.695953 2.425912 2.486927 2.940160 16 C 3.594091 2.338214 3.601279 2.814987 3.169638 17 C 4.681122 1.341161 3.988830 4.145154 4.401930 18 C 5.583318 2.407080 3.564181 5.056470 5.353078 19 C 5.787590 3.575697 2.343607 4.861805 5.129465 20 C 5.116851 4.062777 1.351119 3.806197 4.069387 21 C 2.869497 4.858674 3.274257 2.401521 3.209158 22 C 1.742964 4.996470 4.690429 2.912735 3.870939 23 C 1.715139 5.974084 7.076091 4.522461 5.441036 24 C 2.543879 6.103758 6.663480 4.951393 5.917079 25 C 3.990660 7.098307 7.705506 6.407429 7.375278 26 C 4.709115 8.059117 9.050639 7.373491 8.331936 27 C 6.084174 9.113414 10.087301 8.707560 9.671480 28 C 6.769669 9.319662 9.961058 9.179272 10.147451 29 C 6.299602 8.512478 8.761829 8.431275 9.386573 30 C 4.982638 7.374525 7.552762 7.046338 8.000677 31 C 8.201105 10.567010 11.214904 10.607691 11.575568 32 H 7.357311 6.851184 5.439719 4.589389 3.644414 33 H 7.422554 7.292100 2.745950 4.936083 4.594102 34 H 3.026950 2.593213 4.474846 2.434873 2.788850 35 H 6.186119 2.682909 4.493112 6.019480 6.368925 36 H 3.735971 5.600764 3.074764 3.328689 4.060503 37 H 2.447358 6.567920 8.110729 5.294508 6.158325 38 H 4.436750 8.158579 9.399837 7.228361 8.158721 39 H 6.782928 9.924749 11.107563 9.500474 10.454161 40 H 7.123285 8.925356 8.891461 9.047896 9.983072 41 H 4.915620 6.880272 6.616037 6.597014 7.520512 42 H 5.281419 6.500102 2.262420 3.352329 3.520837 43 H 4.705996 6.982961 3.837470 2.603224 2.706318 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193100 6.625938 6.152853 0.000000 10 N 15.693235 14.242257 13.681132 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821930 15.424071 12 C 1.321297 2.200134 1.341604 7.202007 14.610197 13 C 3.610174 2.432207 1.452574 4.906298 12.358939 14 C 4.482944 2.876432 2.439956 3.780530 11.382290 15 C 4.941089 3.756651 3.294871 3.593194 10.951858 16 C 5.568353 4.251305 4.219063 4.002791 11.078239 17 C 6.191376 5.232396 5.174106 4.760142 11.242309 18 C 6.484446 5.913640 5.553493 4.992490 11.045454 19 C 5.723400 5.400826 4.775231 4.964874 11.291840 20 C 4.792392 4.295029 3.551292 4.490832 11.405493 21 C 5.790020 4.342193 3.767399 2.407425 9.951371 22 C 7.091814 5.398529 5.049790 1.301108 8.877115 23 C 9.195607 7.255021 7.183386 2.306094 7.771034 24 C 9.308317 7.569655 7.258449 1.376635 6.866956 25 C 10.636900 8.983220 8.586844 2.458322 5.391331 26 C 11.812971 10.040193 9.744038 3.736337 4.832209 27 C 13.047809 11.342784 10.980693 4.875520 3.509434 28 C 13.225624 11.695234 11.193600 5.074033 2.595330 29 C 12.193918 10.809539 10.208900 4.227093 3.511474 30 C 10.866856 9.436271 8.869489 2.843551 4.834429 31 C 14.585135 13.101861 12.564238 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575389 16.179219 33 H 2.148496 3.228267 2.129973 7.348359 14.530854 34 H 5.852483 4.212307 4.460741 4.126798 11.210381 35 H 7.532149 6.996755 6.633722 5.386102 10.714038 36 H 6.045074 4.890411 4.045901 2.564173 9.715905 37 H 10.054730 8.032465 8.076552 3.348605 7.733898 38 H 11.852890 9.950632 9.785854 4.090257 5.633898 39 H 13.957020 12.179300 11.879612 5.838732 3.489487 40 H 12.512879 11.286692 10.589097 4.860449 3.493012 41 H 10.091023 8.812224 8.149547 2.474326 5.652045 42 H 3.932234 3.306803 2.067199 4.960434 12.152059 43 H 4.154951 2.790066 2.084566 5.113606 12.451408 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480340 2.538730 0.000000 14 C 4.060816 3.615596 1.517732 0.000000 15 C 4.681854 4.131573 2.686966 1.564596 0.000000 16 C 5.077797 5.052500 3.896767 2.591145 1.482953 17 C 5.836119 5.771473 4.998263 3.828769 2.454961 18 C 6.425271 5.926040 5.313557 4.369467 2.813820 19 C 5.884788 5.003766 4.510202 3.881147 2.424731 20 C 4.918014 3.924878 3.181535 2.682993 1.472790 21 C 5.489367 4.801840 2.599158 1.471908 1.581489 22 C 6.617940 6.182806 3.884371 2.622852 2.681231 23 C 8.507581 8.410316 6.087609 4.796177 4.887155 24 C 8.803449 8.386695 6.042102 4.837583 4.724328 25 C 10.204020 9.658341 7.322131 6.191090 5.954637 26 C 11.289093 10.874194 8.488287 7.335766 7.193654 27 C 12.581453 12.067343 9.695441 8.585974 8.361964 28 C 12.893214 12.179298 9.887168 8.853071 8.485717 29 C 11.962900 11.113513 8.911883 7.937471 7.471520 30 C 10.598373 9.810194 7.585625 6.568567 6.140784 31 C 14.290368 13.516412 11.247602 10.248094 9.841683 32 H 1.080138 3.134247 4.462507 4.878385 5.454760 33 H 3.148375 1.079562 2.878859 4.062261 4.430149 34 H 5.124388 5.452065 4.160403 2.760529 2.221777 35 H 7.493508 6.979349 6.341506 5.358497 3.797324 36 H 5.965620 4.905601 2.759032 2.181997 2.211434 37 H 9.279677 9.333733 7.032243 5.738105 5.863473 38 H 11.218056 10.984451 8.576482 7.390479 7.388053 39 H 13.433163 13.002942 10.602676 9.479149 9.311336 40 H 12.390454 11.395969 9.304443 8.417432 7.853861 41 H 9.922476 9.004648 6.886819 5.943945 5.411292 42 H 4.143976 2.666198 1.086726 2.175073 2.895061 43 H 3.901600 3.177462 1.093324 2.121514 3.554845 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640449 3.725286 4.037634 3.619205 2.644905 22 C 3.104464 4.126687 4.620547 4.559298 3.864348 23 C 4.749750 5.577264 6.283839 6.593599 6.128674 24 C 4.828618 5.531305 5.926203 6.116903 5.737509 25 C 6.068909 6.585914 6.784546 7.001881 6.783417 26 C 7.182656 7.699655 8.008500 8.321954 8.109915 27 C 8.373303 8.778761 8.951089 9.268171 9.157093 28 C 8.609059 8.897383 8.840945 9.080515 9.074396 29 C 7.713274 7.962101 7.756833 7.894309 7.917210 30 C 6.403880 6.757188 6.652824 6.765769 6.685289 31 C 9.967020 10.179488 10.037252 10.281481 10.348275 32 H 5.613258 6.302835 7.021078 6.631297 5.766142 33 H 5.521159 6.145551 6.051181 4.955956 3.929518 34 H 1.082010 2.111355 3.399435 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377473 4.349924 3.676559 2.713125 37 H 5.576308 6.348208 7.142794 7.558693 7.137738 38 H 7.278286 7.885853 8.377509 8.742641 8.450983 39 H 9.257470 9.672602 9.916360 10.283684 10.164979 40 H 8.175801 8.322917 7.931072 7.993949 8.109386 41 H 5.812479 6.128331 5.869794 5.857800 5.795267 42 H 4.299121 5.240869 5.257940 4.248734 2.947538 43 H 4.684614 5.885937 6.293352 5.539527 4.213467 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032155 2.508934 1.400089 27 C 7.277183 5.973752 4.413338 3.780067 2.421860 28 C 7.448059 6.309130 5.212713 4.271647 2.796002 29 C 6.485981 5.518661 4.950502 3.764364 2.421356 30 C 5.126644 4.133744 3.767912 2.485200 1.399609 31 C 8.826253 7.727456 6.624512 5.707399 4.231768 32 H 6.316482 7.332820 9.050960 9.468568 10.898728 33 H 5.016041 6.466412 8.799969 8.614022 9.790192 34 H 2.971212 3.096394 4.332386 4.714755 6.047628 35 H 4.850398 5.234667 6.645124 6.196285 6.860753 36 H 1.085227 2.126333 4.476438 3.904943 4.939079 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288680 4.841544 2.741226 2.737983 2.161548 39 H 8.219744 6.866713 5.076362 4.654756 3.404989 40 H 6.946438 6.154465 5.889949 4.632262 3.404487 41 H 4.473648 3.736781 4.030950 2.675084 2.145756 42 H 2.759266 4.155369 6.491053 6.216741 7.364354 43 H 3.070926 4.102892 6.084196 6.130028 7.410167 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925189 13.244529 13.626107 12.746482 11.371694 33 H 11.060846 12.184969 12.180618 11.044738 9.796975 34 H 7.017623 8.281352 8.690372 7.937576 6.609356 35 H 8.038226 8.858716 8.655794 7.581735 6.610519 36 H 6.244451 7.311356 7.309761 6.235525 4.948750 37 H 2.926239 4.256595 5.285912 5.303285 4.303235 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871143 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609023 9.726997 9.768403 8.695792 7.430425 43 H 8.481484 9.702594 9.978562 9.090947 7.778190 31 32 33 34 35 31 C 0.000000 32 H 15.036659 0.000000 33 H 13.469519 4.163366 0.000000 34 H 10.079692 5.524255 6.068520 0.000000 35 H 9.762651 8.060122 7.049485 4.189892 0.000000 36 H 8.627188 6.889811 4.887913 3.980461 5.092428 37 H 6.626446 9.743839 9.777976 5.032202 7.444340 38 H 4.584407 11.783614 11.266190 6.953022 8.479452 39 H 2.673774 14.058537 13.157747 9.085252 9.811625 40 H 2.675435 13.216642 11.232008 8.522284 7.679896 41 H 4.599264 10.741107 8.923782 6.170468 5.859695 42 H 11.075179 5.193275 2.573656 4.776635 6.230784 43 H 11.339732 4.807808 3.535407 4.763000 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549446 0.000000 38 H 6.585213 2.284110 0.000000 39 H 8.302915 4.712428 2.456400 0.000000 40 H 6.564846 6.320953 4.954605 4.299223 0.000000 41 H 4.165116 4.771864 4.293353 4.954500 2.479074 42 H 2.498142 7.499392 8.825809 10.684653 8.971262 43 H 3.209686 6.966430 8.491392 10.557116 9.544187 41 42 43 41 H 0.000000 42 H 6.631347 0.000000 43 H 7.174263 1.778603 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): 0.3240876 0.0641934 0.0618321 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 2862.2134490124 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 = 2862.1793567909 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000006 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000031 0.000023 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2082 300. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1800 1307. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001237 -0.000000292 0.000000161 2 9 -0.000000242 -0.000001784 0.000000038 3 9 -0.000001152 0.000000736 -0.000000209 4 8 0.000000969 0.000000461 0.000000002 5 1 0.000001100 0.000000488 0.000000129 6 7 0.000000205 0.000001340 -0.000000136 7 7 0.000000658 0.000001140 0.000000032 8 7 0.000000229 0.000001251 -0.000000097 9 7 -0.000000101 0.000000091 -0.000000070 10 7 -0.000000839 -0.000001022 0.000000017 11 6 0.000000503 0.000000945 0.000000105 12 6 -0.000000237 0.000001515 0.000000121 13 6 0.000000159 0.000001352 -0.000000035 14 6 0.000000243 0.000000620 0.000000020 15 6 -0.000000118 0.000000019 -0.000000088 16 6 -0.000000025 -0.000000606 -0.000000045 17 6 -0.000000553 -0.000001152 0.000000045 18 6 -0.000001126 -0.000000983 -0.000000020 19 6 -0.000001430 -0.000000364 -0.000000073 20 6 -0.000000982 0.000000222 -0.000000034 21 6 0.000000075 0.000000427 0.000000035 22 6 0.000000305 0.000000107 0.000000011 23 6 0.000001188 -0.000000545 0.000000118 24 6 0.000000434 -0.000000364 0.000000002 25 6 0.000000202 -0.000000480 0.000000035 26 6 0.000000534 -0.000000721 0.000000094 27 6 0.000000368 -0.000000667 0.000000097 28 6 -0.000000353 -0.000000753 0.000000064 29 6 -0.000000837 -0.000000619 0.000000120 30 6 -0.000000430 -0.000000365 0.000000035 31 6 -0.000000516 -0.000001051 -0.000000341 32 1 0.000000925 0.000000835 0.000000012 33 1 -0.000000650 0.000001766 -0.000000104 34 1 0.000000529 -0.000000793 -0.000000005 35 1 -0.000001503 -0.000001442 -0.000000038 36 1 -0.000000353 0.000000778 -0.000000025 37 1 0.000001557 -0.000000795 0.000000143 38 1 0.000001158 -0.000000805 0.000000091 39 1 0.000000701 -0.000001044 0.000000027 40 1 -0.000001279 -0.000000495 -0.000000104 41 1 -0.000000800 -0.000000203 -0.000000065 42 1 -0.000000309 0.000001539 -0.000000073 43 1 0.000000557 0.000001711 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001784 RMS 0.000000701 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 0.000000066 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 26 69 DE= -2.23D-11 DEPred=-2.44D-11 R= 9.12D-01 Trust test= 9.12D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00155 0.00225 0.00334 0.00934 0.01169 Eigenvalues --- 0.01264 0.01541 0.01599 0.01703 0.01813 Eigenvalues --- 0.01875 0.01943 0.01973 0.02035 0.02101 Eigenvalues --- 0.02123 0.02155 0.02157 0.02172 0.02201 Eigenvalues --- 0.02211 0.02228 0.02249 0.02255 0.02382 Eigenvalues --- 0.02491 0.02550 0.02586 0.02613 0.02870 Eigenvalues --- 0.03247 0.03791 0.04449 0.05201 0.05411 Eigenvalues --- 0.05820 0.05954 0.06415 0.06960 0.07382 Eigenvalues --- 0.07735 0.08124 0.09242 0.10537 0.12541 Eigenvalues --- 0.12848 0.14412 0.15684 0.15849 0.15920 Eigenvalues --- 0.15997 0.16005 0.16005 0.16039 0.16127 Eigenvalues --- 0.16335 0.17454 0.18609 0.19969 0.21057 Eigenvalues --- 0.21994 0.22513 0.22891 0.22989 0.23810 Eigenvalues --- 0.24227 0.24418 0.24534 0.24908 0.25005 Eigenvalues --- 0.25434 0.25738 0.25955 0.27041 0.27811 Eigenvalues --- 0.29388 0.29994 0.30930 0.31443 0.32534 Eigenvalues --- 0.33137 0.33688 0.34352 0.34641 0.34938 Eigenvalues --- 0.34986 0.35177 0.35278 0.35314 0.35414 Eigenvalues --- 0.35426 0.35506 0.35607 0.35840 0.36017 Eigenvalues --- 0.36071 0.36426 0.36763 0.39992 0.42209 Eigenvalues --- 0.42426 0.43001 0.44116 0.45831 0.46576 Eigenvalues --- 0.46660 0.47861 0.48417 0.48839 0.50127 Eigenvalues --- 0.50787 0.51033 0.51108 0.52914 0.53626 Eigenvalues --- 0.54203 0.56751 0.57644 0.58538 0.60598 Eigenvalues --- 0.64539 0.68655 1.28500 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-9.37876225D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38519 0.61481 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 -0.00000 0.00000 3.29372 R2 3.24114 -0.00000 -0.00000 0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 -0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 -0.00000 -0.00000 0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 0.00000 2.60220 R7 2.55891 0.00000 0.00000 -0.00000 0.00000 2.55891 R8 2.49689 0.00000 -0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 0.00000 0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 -0.00000 0.00000 -0.00000 2.45874 R14 2.60146 0.00000 0.00000 -0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 -0.00000 0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 0.00000 0.00000 -0.00000 0.00000 2.05362 R20 2.06608 -0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 0.00000 -0.00000 0.00000 -0.00000 2.95666 R22 2.78150 0.00000 0.00000 -0.00000 0.00000 2.78150 R23 2.80238 0.00000 0.00000 -0.00000 0.00000 2.80238 R24 2.78317 0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 -0.00000 0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 -0.00000 -0.00000 0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 -0.00000 0.00000 2.04470 R28 2.74416 -0.00000 0.00000 -0.00000 0.00000 2.74416 R29 2.54469 -0.00000 -0.00000 0.00000 -0.00000 2.54469 R30 2.05629 -0.00000 -0.00000 0.00000 -0.00000 2.05629 R31 2.51805 0.00000 -0.00000 0.00000 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1.79354 -0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 0.00000 0.00000 -0.00000 0.00000 1.79261 A5 1.90881 0.00000 -0.00000 0.00000 0.00000 1.90881 A6 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 -0.00000 0.00000 -0.00000 0.00000 1.95045 A9 2.00206 -0.00000 -0.00000 0.00000 -0.00000 2.00206 A10 2.15754 -0.00000 -0.00000 0.00000 -0.00000 2.15754 A11 2.12358 0.00000 0.00000 -0.00000 0.00000 2.12359 A12 1.92772 -0.00000 0.00000 -0.00000 0.00000 1.92772 A13 2.21125 -0.00000 0.00000 -0.00000 0.00000 2.21125 A14 2.14420 0.00000 -0.00000 0.00000 -0.00000 2.14420 A15 1.92756 0.00000 0.00000 -0.00000 0.00000 1.92756 A16 1.88721 -0.00000 -0.00000 -0.00000 -0.00000 1.88721 A17 1.90440 -0.00000 -0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 -0.00000 0.00000 -0.00000 1.95828 A19 1.87749 -0.00000 -0.00000 0.00000 -0.00000 1.87749 A20 1.90840 0.00000 -0.00000 0.00000 -0.00000 1.90840 A21 1.97400 -0.00000 0.00000 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-0.00000 -0.00000 0.00000 0.00000 0.00100 D110 -3.14138 -0.00000 -0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 -0.00000 -0.00000 -0.00000 0.00191 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=-4.021617D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675981 5.266849 7.282244 2 9 0 -1.112115 8.030610 3.892248 3 9 0 3.895918 9.709997 3.958752 4 8 0 3.114758 5.646229 4.846705 5 1 0 3.306542 5.419900 3.914984 6 7 0 5.274098 7.430746 0.934985 7 7 0 4.410490 6.014530 2.459420 8 7 0 4.980438 7.078956 3.073779 9 7 0 2.050522 7.512675 8.466841 10 7 0 -0.484180 9.387390 15.401900 11 6 0 4.610230 6.276191 1.179757 12 6 0 5.484043 7.909617 2.148423 13 6 0 4.949459 7.185151 4.522135 14 6 0 3.544686 6.939805 5.041682 15 6 0 2.434316 8.036707 4.932852 16 6 0 1.071791 7.565199 4.585927 17 6 0 0.122045 8.444055 4.215704 18 6 0 0.362442 9.864346 4.399326 19 6 0 1.650027 10.255201 4.347625 20 6 0 2.671528 9.404771 4.441690 21 6 0 3.085508 7.562555 6.293821 22 6 0 2.306320 6.890288 7.353251 23 6 0 1.026416 5.483203 8.854808 24 6 0 1.324888 6.728191 9.334691 25 6 0 0.937754 7.281967 10.646719 26 6 0 0.400379 6.469929 11.652737 27 6 0 0.030947 7.006655 12.875465 28 6 0 0.201107 8.375257 13.112423 29 6 0 0.743927 9.195428 12.117794 30 6 0 1.108019 8.648375 10.897406 31 6 0 -0.177927 8.935559 14.378843 32 1 0 4.264326 5.609184 0.403774 33 1 0 5.980246 8.834819 2.399898 34 1 0 0.846366 6.508839 4.649431 35 1 0 -0.458757 10.489136 4.744760 36 1 0 3.720716 8.340010 6.705880 37 1 0 0.459403 4.694667 9.327263 38 1 0 0.277559 5.404651 11.490590 39 1 0 -0.383074 6.371223 13.650035 40 1 0 0.876403 10.255200 12.304021 41 1 0 1.529324 9.276660 10.121829 42 1 0 5.323223 8.167804 4.797211 43 1 0 5.598909 6.417473 4.951371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186899 0.000000 3 F 5.976226 5.282533 0.000000 4 O 2.854095 4.945980 4.232361 0.000000 5 H 3.744408 5.132334 4.330613 0.977809 0.000000 6 N 7.610295 7.063212 4.029582 4.811320 4.098191 7 N 5.594301 6.051177 4.021101 2.741113 1.921186 8 N 5.649278 6.220510 2.980224 2.945630 2.502403 9 N 2.566571 5.585465 5.343835 4.209703 5.164949 10 N 9.358096 11.606344 12.257037 11.762685 12.730270 11 C 6.846089 6.571212 4.474827 4.009962 3.148699 12 C 6.916768 6.823846 3.006792 4.244663 3.749792 13 C 4.691880 6.152580 2.793241 2.416558 2.486749 14 C 3.363177 4.919029 2.995006 1.377024 1.906902 15 C 3.710367 3.695953 2.425912 2.486928 2.940155 16 C 3.594104 2.338214 3.601277 2.814990 3.169635 17 C 4.681135 1.341161 3.988828 4.145157 4.401928 18 C 5.583330 2.407081 3.564180 5.056472 5.353076 19 C 5.787600 3.575696 2.343607 4.861805 5.129460 20 C 5.116860 4.062777 1.351119 3.806197 4.069381 21 C 2.869497 4.858669 3.274266 2.401521 3.209157 22 C 1.742964 4.996456 4.690437 2.912735 3.870938 23 C 1.715139 5.974077 7.076100 4.522459 5.441033 24 C 2.543880 6.103725 6.663489 4.951393 5.917077 25 C 3.990660 7.098261 7.705516 6.407429 7.375277 26 C 4.709115 8.059066 9.050649 7.373493 8.331936 27 C 6.084175 9.113356 10.087311 8.707562 9.671480 28 C 6.769670 9.319600 9.961067 9.179272 10.147450 29 C 6.299603 8.512420 8.761838 8.431274 9.386570 30 C 4.982639 7.374474 7.552771 7.046337 8.000673 31 C 8.201105 10.566944 11.214913 10.607692 11.575566 32 H 7.357314 6.851195 5.439693 4.589392 3.644417 33 H 7.422561 7.292150 2.745976 4.936091 4.594111 34 H 3.026963 2.593214 4.474842 2.434876 2.788847 35 H 6.186131 2.682910 4.493112 6.019481 6.368922 36 H 3.735968 5.600759 3.074780 3.328689 4.060503 37 H 2.447357 6.567920 8.110739 5.294505 6.158322 38 H 4.436750 8.158533 9.399847 7.228365 8.158724 39 H 6.782928 9.924690 11.107572 9.500477 10.454162 40 H 7.123286 8.925297 8.891470 9.047895 9.983068 41 H 4.915621 6.880226 6.616046 6.597012 7.520507 42 H 5.281411 6.500104 2.262426 3.352329 3.520839 43 H 4.705982 6.982965 3.837471 2.603225 2.706325 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193107 6.625934 6.152856 0.000000 10 N 15.693242 14.242253 13.681136 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821930 15.424069 12 C 1.321297 2.200134 1.341604 7.202016 14.610207 13 C 3.610174 2.432208 1.452575 4.906303 12.358946 14 C 4.482951 2.876427 2.439957 3.780531 11.382290 15 C 4.941102 3.756638 3.294871 3.593186 10.951845 16 C 5.568378 4.251296 4.219069 4.002769 11.078208 17 C 6.191410 5.232388 5.174115 4.760111 11.242258 18 C 6.484477 5.913630 5.553500 4.992458 11.045401 19 C 5.723421 5.400812 4.775233 4.964854 11.291808 20 C 4.792403 4.295011 3.551290 4.490825 11.405480 21 C 5.790028 4.342187 3.767399 2.407426 9.951371 22 C 7.091822 5.398524 5.049790 1.301108 8.877114 23 C 9.195614 7.255016 7.183384 2.306094 7.771035 24 C 9.308324 7.569651 7.258450 1.376635 6.866956 25 C 10.636907 8.983216 8.586846 2.458322 5.391331 26 C 11.812981 10.040192 9.744043 3.736339 4.832209 27 C 13.047818 11.342782 10.980698 4.875521 3.509434 28 C 13.225631 11.695230 11.193604 5.074033 2.595330 29 C 12.193923 10.809532 10.208902 4.227092 3.511473 30 C 10.866861 9.436264 8.869490 2.843549 4.834429 31 C 14.585142 13.101856 12.564242 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575386 16.179212 33 H 2.148496 3.228266 2.129973 7.348373 14.530870 34 H 5.852507 4.212301 4.460747 4.126778 11.210352 35 H 7.532182 6.996746 6.633728 5.386064 10.713968 36 H 6.045079 4.890406 4.045900 2.564179 9.715910 37 H 10.054737 8.032459 8.076550 3.348605 7.733900 38 H 11.852901 9.950634 9.785861 4.090260 5.633897 39 H 13.957030 12.179300 11.879618 5.838733 3.489487 40 H 12.512883 11.286683 10.589098 4.860447 3.493012 41 H 10.091027 8.812214 8.149546 2.474323 5.652045 42 H 3.932233 3.306802 2.067198 4.960438 12.152067 43 H 4.154947 2.790076 2.084567 5.113614 12.451423 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060817 3.615604 1.517732 0.000000 15 C 4.681852 4.131590 2.686964 1.564595 0.000000 16 C 5.077803 5.052526 3.896769 2.591146 1.482953 17 C 5.836130 5.771507 4.998266 3.828769 2.454961 18 C 6.425278 5.926072 5.313557 4.369466 2.813819 19 C 5.884787 5.003792 4.510201 3.881146 2.424730 20 C 4.918007 3.924895 3.181534 2.682993 1.472790 21 C 5.489368 4.801849 2.599157 1.471908 1.581488 22 C 6.617941 6.182814 3.884371 2.622852 2.681229 23 C 8.507582 8.410323 6.087606 4.796176 4.887157 24 C 8.803449 8.386703 6.042104 4.837583 4.724323 25 C 10.204020 9.658350 7.322136 6.191091 5.954629 26 C 11.289096 10.874205 8.488295 7.335768 7.193646 27 C 12.581454 12.067354 9.695449 8.585976 8.361955 28 C 12.893213 12.179307 9.887175 8.853072 8.485706 29 C 11.962896 11.113522 8.911888 7.937471 7.471508 30 C 10.598370 9.810202 7.585629 6.568566 6.140774 31 C 14.290366 13.516421 11.247609 10.248095 9.841671 32 H 1.080138 3.134247 4.462508 4.878384 5.454755 33 H 3.148375 1.079562 2.878857 4.062272 4.430176 34 H 5.124397 5.452089 4.160406 2.760530 2.221777 35 H 7.493516 6.979381 6.341504 5.358494 3.797323 36 H 5.965619 4.905606 2.759030 2.181997 2.211434 37 H 9.279679 9.333738 7.032237 5.738102 5.863477 38 H 11.218061 10.984463 8.576491 7.390483 7.388048 39 H 13.433166 13.002954 10.602685 9.479152 9.311327 40 H 12.390449 11.395976 9.304447 8.417430 7.853848 41 H 9.922472 9.004655 6.886821 5.943943 5.411282 42 H 4.143975 2.666196 1.086726 2.175073 2.895059 43 H 3.901604 3.177453 1.093325 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761748 2.373264 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332495 0.000000 21 C 2.640447 3.725281 4.037628 3.619202 2.644906 22 C 3.104456 4.126675 4.620536 4.559292 3.864348 23 C 4.749748 5.577259 6.283836 6.593599 6.128678 24 C 4.828602 5.531280 5.926179 6.116890 5.737507 25 C 6.068887 6.585878 6.784511 7.001860 6.783410 26 C 7.182633 7.699617 8.008462 8.321932 8.109908 27 C 8.373277 8.778718 8.951045 9.268146 9.157084 28 C 8.609031 8.897336 8.840897 9.080487 9.074386 29 C 7.713246 7.962055 7.756786 7.894280 7.917199 30 C 6.403855 6.757147 6.652783 6.765744 6.685280 31 C 9.966990 10.179438 10.037201 10.281450 10.348264 32 H 5.613259 6.302840 7.021078 6.631289 5.766130 33 H 5.521194 6.145597 6.051228 4.955999 3.929552 34 H 1.082010 2.111355 3.399435 3.843460 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480134 4.377468 4.349918 3.676557 2.713128 37 H 5.576311 6.348209 7.142797 7.558698 7.137745 38 H 7.278265 7.885819 8.377477 8.742623 8.450979 39 H 9.257444 9.672558 9.916316 10.283658 10.164970 40 H 8.175772 8.322870 7.931022 7.993918 8.109374 41 H 5.812456 6.128293 5.869755 5.857776 5.795258 42 H 4.299121 5.240869 5.257938 4.248731 2.947536 43 H 4.684615 5.885939 6.293352 5.539525 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092760 4.721747 3.032154 2.508934 1.400089 27 C 7.277184 5.973752 4.413337 3.780067 2.421860 28 C 7.448059 6.309129 5.212714 4.271647 2.796002 29 C 6.485980 5.518660 4.950504 3.764364 2.421356 30 C 5.126643 4.133743 3.767914 2.485200 1.399609 31 C 8.826253 7.727455 6.624513 5.707399 4.231768 32 H 6.316480 7.332819 9.050961 9.468566 10.898725 33 H 5.016054 6.466424 8.799979 8.614035 9.790206 34 H 2.971210 3.096387 4.332383 4.714739 6.047606 35 H 4.850389 5.234652 6.645118 6.196254 6.860707 36 H 1.085227 2.126334 4.476437 3.904946 4.939084 37 H 4.931833 3.482611 1.080050 2.210054 2.943451 38 H 6.288684 4.841546 2.741223 2.737984 2.161548 39 H 8.219746 6.866714 5.076361 4.654756 3.404988 40 H 6.946437 6.154463 5.889951 4.632262 3.404487 41 H 4.473646 3.736779 4.030952 2.675085 2.145756 42 H 2.759264 4.155369 6.491050 6.216743 7.364360 43 H 3.070924 4.102892 6.084190 6.130032 7.410176 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925189 13.244527 13.626102 12.746475 11.371687 33 H 11.060861 12.184985 12.180633 11.044754 9.796990 34 H 7.017600 8.281326 8.690345 7.937550 6.609332 35 H 8.038176 8.858659 8.655731 7.581673 6.610465 36 H 6.244456 7.311362 7.309766 6.235529 4.948754 37 H 2.926237 4.256595 5.285914 5.303288 4.303238 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609031 9.727006 9.768411 8.695798 7.430429 43 H 8.481496 9.702608 9.978574 9.090957 7.778197 31 32 33 34 35 31 C 0.000000 32 H 15.036653 0.000000 33 H 13.469535 4.163366 0.000000 34 H 10.079663 5.524259 6.068551 0.000000 35 H 9.762583 8.060124 7.049532 4.189892 0.000000 36 H 8.627193 6.889808 4.887923 3.980459 5.092418 37 H 6.626448 9.743841 9.777983 5.032204 7.444342 38 H 4.584407 11.783617 11.266205 6.953002 8.479409 39 H 2.673774 14.058537 13.157763 9.085226 9.811568 40 H 2.675435 13.216632 11.232023 8.522257 7.679831 41 H 4.599264 10.741099 8.923797 6.170446 5.859644 42 H 11.075187 5.193273 2.573655 4.776636 6.230780 43 H 11.339745 4.807815 3.535392 4.763002 7.301811 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585220 2.284103 0.000000 39 H 8.302922 4.712426 2.456400 0.000000 40 H 6.564850 6.320957 4.954605 4.299223 0.000000 41 H 4.165119 4.771868 4.293353 4.954500 2.479074 42 H 2.498139 7.499387 8.825818 10.684663 8.971266 43 H 3.209682 6.966420 8.491405 10.557131 9.544196 41 42 43 41 H 0.000000 42 H 6.631349 0.000000 43 H 7.174267 1.778603 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): 0.3240883 0.0641935 0.0618321 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 2862.2138976505 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 = 2862.1798054196 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000028 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 399. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2463 1743. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3177. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2439 1994. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001185 -0.000000212 0.000000092 2 9 -0.000000291 -0.000001790 -0.000000001 3 9 -0.000001093 0.000000762 -0.000000075 4 8 0.000000881 0.000000462 -0.000000028 5 1 0.000001119 0.000000474 0.000000147 6 7 -0.000000039 0.000001417 -0.000000006 7 7 0.000000780 0.000000916 0.000000001 8 7 0.000000343 0.000001343 0.000000080 9 7 0.000000131 -0.000000043 -0.000000004 10 7 -0.000000825 -0.000001023 -0.000000009 11 6 0.000000614 0.000001009 0.000000034 12 6 -0.000000270 0.000001508 -0.000000109 13 6 0.000000118 0.000001362 -0.000000105 14 6 0.000000261 0.000000660 -0.000000012 15 6 -0.000000217 0.000000019 -0.000000122 16 6 -0.000000039 -0.000000610 0.000000036 17 6 -0.000000402 -0.000001304 0.000000043 18 6 -0.000001202 -0.000000939 -0.000000088 19 6 -0.000001315 -0.000000376 -0.000000074 20 6 -0.000000987 0.000000127 -0.000000064 21 6 -0.000000053 0.000000481 0.000000088 22 6 0.000000438 0.000000102 0.000000024 23 6 0.000001061 -0.000000493 0.000000033 24 6 0.000000479 -0.000000326 0.000000094 25 6 0.000000211 -0.000000489 0.000000022 26 6 0.000000675 -0.000000729 0.000000037 27 6 0.000000366 -0.000000822 0.000000082 28 6 -0.000000335 -0.000000756 0.000000040 29 6 -0.000000768 -0.000000542 -0.000000026 30 6 -0.000000542 -0.000000411 -0.000000054 31 6 -0.000000596 -0.000000954 -0.000000080 32 1 0.000000935 0.000000838 0.000000054 33 1 -0.000000686 0.000001803 -0.000000072 34 1 0.000000536 -0.000000746 0.000000052 35 1 -0.000001537 -0.000001404 -0.000000098 36 1 -0.000000416 0.000000782 -0.000000043 37 1 0.000001477 -0.000000784 0.000000141 38 1 0.000001176 -0.000000804 0.000000096 39 1 0.000000706 -0.000001051 0.000000076 40 1 -0.000001312 -0.000000461 -0.000000087 41 1 -0.000000828 -0.000000207 -0.000000071 42 1 -0.000000303 0.000001556 -0.000000045 43 1 0.000000564 0.000001655 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001803 RMS 0.000000701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000032 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 26 70 DE= -1.09D-11 DEPred=-4.02D-11 R= 2.71D-01 Trust test= 2.71D-01 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00193 0.00261 0.00375 0.00958 0.01141 Eigenvalues --- 0.01257 0.01539 0.01573 0.01678 0.01814 Eigenvalues --- 0.01873 0.01939 0.01986 0.02034 0.02101 Eigenvalues --- 0.02124 0.02154 0.02158 0.02174 0.02201 Eigenvalues --- 0.02212 0.02232 0.02245 0.02256 0.02394 Eigenvalues --- 0.02491 0.02548 0.02584 0.02612 0.02800 Eigenvalues --- 0.03166 0.03641 0.04368 0.05172 0.05400 Eigenvalues --- 0.05753 0.05855 0.06443 0.06906 0.07198 Eigenvalues --- 0.07675 0.08053 0.09240 0.10435 0.12375 Eigenvalues --- 0.12910 0.14360 0.15716 0.15847 0.15921 Eigenvalues --- 0.15996 0.16005 0.16007 0.16029 0.16120 Eigenvalues --- 0.16338 0.17419 0.18591 0.19683 0.21056 Eigenvalues --- 0.22002 0.22495 0.22903 0.22970 0.23855 Eigenvalues --- 0.24184 0.24404 0.24584 0.24908 0.25003 Eigenvalues --- 0.25468 0.25704 0.25970 0.26724 0.27876 Eigenvalues --- 0.29291 0.30020 0.30984 0.31562 0.32578 Eigenvalues --- 0.33101 0.33591 0.34350 0.34668 0.34855 Eigenvalues --- 0.34986 0.35166 0.35268 0.35313 0.35406 Eigenvalues --- 0.35426 0.35505 0.35598 0.35818 0.36020 Eigenvalues --- 0.36056 0.36365 0.36526 0.40432 0.42357 Eigenvalues --- 0.42431 0.42961 0.44237 0.45829 0.46335 Eigenvalues --- 0.46616 0.47780 0.48182 0.48888 0.49876 Eigenvalues --- 0.50660 0.51112 0.51549 0.52863 0.53601 Eigenvalues --- 0.54154 0.56749 0.57539 0.58421 0.60617 Eigenvalues --- 0.64536 0.67967 1.28471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.61887862D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93096795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002037 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 -0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.460192D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675947 5.266864 7.282234 2 9 0 -1.112107 8.030608 3.892198 3 9 0 3.895926 9.710002 3.958770 4 8 0 3.114752 5.646232 4.846709 5 1 0 3.306547 5.419898 3.914992 6 7 0 5.274096 7.430744 0.934995 7 7 0 4.410510 6.014518 2.459432 8 7 0 4.980442 7.078953 3.073790 9 7 0 2.050515 7.512679 8.466843 10 7 0 -0.484146 9.387373 15.401922 11 6 0 4.610246 6.276179 1.179770 12 6 0 5.484034 7.909620 2.148432 13 6 0 4.949456 7.185151 4.522146 14 6 0 3.544680 6.939809 5.041686 15 6 0 2.434311 8.036711 4.932846 16 6 0 1.071791 7.565202 4.585908 17 6 0 0.122049 8.444056 4.215668 18 6 0 0.362443 9.864348 4.399287 19 6 0 1.650028 10.255205 4.347603 20 6 0 2.671527 9.404775 4.441686 21 6 0 3.085494 7.562561 6.293820 22 6 0 2.306303 6.890295 7.353248 23 6 0 1.026388 5.483215 8.854800 24 6 0 1.324876 6.728196 9.334691 25 6 0 0.937752 7.281967 10.646724 26 6 0 0.400394 6.469924 11.652746 27 6 0 0.030971 7.006646 12.875479 28 6 0 0.201124 8.375248 13.112436 29 6 0 0.743927 9.195425 12.117803 30 6 0 1.108011 8.648376 10.897411 31 6 0 -0.177901 8.935546 14.378862 32 1 0 4.264350 5.609166 0.403787 33 1 0 5.980224 8.834829 2.399905 34 1 0 0.846364 6.508842 4.649413 35 1 0 -0.458762 10.489139 4.744706 36 1 0 3.720699 8.340017 6.705881 37 1 0 0.459367 4.694683 9.327253 38 1 0 0.277582 5.404645 11.490599 39 1 0 -0.383037 6.371209 13.650052 40 1 0 0.876398 10.255198 12.304030 41 1 0 1.529303 9.276666 10.121830 42 1 0 5.323221 8.167804 4.797222 43 1 0 5.598903 6.417472 4.951385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186894 0.000000 3 F 5.976220 5.282536 0.000000 4 O 2.854096 4.945975 4.232363 0.000000 5 H 3.744409 5.132332 4.330621 0.977809 0.000000 6 N 7.610289 7.063177 4.029589 4.811315 4.098186 7 N 5.594304 6.051176 4.021122 2.741115 1.921187 8 N 5.649280 6.220498 2.980233 2.945629 2.502401 9 N 2.566571 5.585499 5.343827 4.209702 5.164949 10 N 9.358095 11.606416 12.257032 11.762684 12.730271 11 C 6.846086 6.571195 4.474845 4.009960 3.148696 12 C 6.916764 6.823814 3.006791 4.244658 3.749787 13 C 4.691884 6.152575 2.793241 2.416558 2.486746 14 C 3.363178 4.919027 2.995005 1.377024 1.906902 15 C 3.710363 3.695953 2.425911 2.486927 2.940159 16 C 3.594097 2.338214 3.601279 2.814987 3.169636 17 C 4.681130 1.341161 3.988830 4.145154 4.401928 18 C 5.583326 2.407080 3.564181 5.056470 5.353077 19 C 5.787597 3.575697 2.343607 4.861805 5.129464 20 C 5.116855 4.062777 1.351120 3.806197 4.069386 21 C 2.869497 4.858673 3.274257 2.401521 3.209158 22 C 1.742964 4.996469 4.690429 2.912734 3.870938 23 C 1.715139 5.974093 7.076093 4.522459 5.441034 24 C 2.543879 6.103760 6.663481 4.951392 5.917077 25 C 3.990660 7.098309 7.705509 6.407427 7.375277 26 C 4.709115 8.059124 9.050641 7.373489 8.331934 27 C 6.084174 9.113421 10.087304 8.707558 9.671478 28 C 6.769669 9.319664 9.961061 9.179270 10.147450 29 C 6.299602 8.512475 8.761832 8.431274 9.386572 30 C 4.982639 7.374521 7.552765 7.046338 8.000676 31 C 8.201104 10.567013 11.214908 10.607690 11.575566 32 H 7.357311 6.851181 5.439715 4.589390 3.644415 33 H 7.422555 7.292110 2.745959 4.936085 4.594104 34 H 3.026956 2.593213 4.474845 2.434872 2.788848 35 H 6.186128 2.682909 4.493112 6.019480 6.368923 36 H 3.735970 5.600764 3.074765 3.328689 4.060502 37 H 2.447358 6.567933 8.110732 5.294505 6.158323 38 H 4.436749 8.158591 9.399838 7.228359 8.158719 39 H 6.782927 9.924760 11.107565 9.500472 10.454158 40 H 7.123286 8.925350 8.891465 9.047897 9.983072 41 H 4.915621 6.880263 6.616040 6.597014 7.520512 42 H 5.281416 6.500103 2.262421 3.352329 3.520837 43 H 4.705990 6.982960 3.837470 2.603224 2.706319 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193102 6.625937 6.152854 0.000000 10 N 15.693238 14.242256 13.681132 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821930 15.424071 12 C 1.321297 2.200134 1.341604 7.202009 14.610200 13 C 3.610174 2.432207 1.452574 4.906299 12.358938 14 C 4.482946 2.876431 2.439957 3.780530 11.382289 15 C 4.941092 3.756648 3.294871 3.593194 10.951860 16 C 5.568358 4.251302 4.219063 4.002788 11.078240 17 C 6.191382 5.232391 5.174107 4.760140 11.242313 18 C 6.484450 5.913635 5.553493 4.992489 11.045460 19 C 5.723403 5.400822 4.775231 4.964874 11.291847 20 C 4.792395 4.295025 3.551292 4.490832 11.405496 21 C 5.790022 4.342192 3.767399 2.407426 9.951372 22 C 7.091816 5.398528 5.049789 1.301108 8.877114 23 C 9.195608 7.255019 7.183384 2.306094 7.771034 24 C 9.308319 7.569653 7.258448 1.376635 6.866956 25 C 10.636902 8.983218 8.586844 2.458322 5.391330 26 C 11.812973 10.040191 9.744036 3.736337 4.832209 27 C 13.047811 11.342782 10.980692 4.875520 3.509434 28 C 13.225627 11.695233 11.193600 5.074033 2.595330 29 C 12.193922 10.809539 10.208902 4.227093 3.511474 30 C 10.866859 9.436270 8.869491 2.843552 4.834429 31 C 14.585138 13.101859 12.564239 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575388 16.179219 33 H 2.148496 3.228266 2.129973 7.348362 14.530858 34 H 5.852487 4.212304 4.460742 4.126795 11.210381 35 H 7.532154 6.996750 6.633722 5.386101 10.714046 36 H 6.045076 4.890410 4.045901 2.564175 9.715905 37 H 10.054732 8.032462 8.076550 3.348605 7.733897 38 H 11.852890 9.950628 9.785851 4.090257 5.633898 39 H 13.957021 12.179297 11.879610 5.838731 3.489486 40 H 12.512883 11.286692 10.589100 4.860450 3.493012 41 H 10.091027 8.812224 8.149550 2.474327 5.652045 42 H 3.932234 3.306802 2.067199 4.960435 12.152059 43 H 4.154950 2.790068 2.084566 5.113607 12.451406 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538730 0.000000 14 C 4.060817 3.615598 1.517732 0.000000 15 C 4.681853 4.131577 2.686966 1.564596 0.000000 16 C 5.077797 5.052505 3.896767 2.591145 1.482953 17 C 5.836119 5.771480 4.998263 3.828769 2.454961 18 C 6.425269 5.926046 5.313557 4.369467 2.813820 19 C 5.884786 5.003772 4.510202 3.881148 2.424732 20 C 4.918012 3.924883 3.181535 2.682993 1.472789 21 C 5.489368 4.801842 2.599158 1.471907 1.581489 22 C 6.617940 6.182808 3.884371 2.622851 2.681231 23 C 8.507580 8.410317 6.087606 4.796176 4.887158 24 C 8.803449 8.386697 6.042101 4.837582 4.724330 25 C 10.204020 9.658343 7.322131 6.191090 5.954638 26 C 11.289093 10.874195 8.488285 7.335764 7.193656 27 C 12.581452 12.067344 9.695439 8.585973 8.361967 28 C 12.893215 12.179300 9.887168 8.853071 8.485719 29 C 11.962901 11.113518 8.911885 7.937472 7.471521 30 C 10.598374 9.810198 7.585627 6.568567 6.140785 31 C 14.290368 13.516414 11.247601 10.248094 9.841685 32 H 1.080138 3.134247 4.462507 4.878385 5.454759 33 H 3.148375 1.079562 2.878859 4.062263 4.430156 34 H 5.124389 5.452070 4.160403 2.760529 2.221777 35 H 7.493506 6.979354 6.341506 5.358497 3.797324 36 H 5.965620 4.905602 2.759032 2.181997 2.211434 37 H 9.279677 9.333733 7.032239 5.738103 5.863477 38 H 11.218055 10.984450 8.576477 7.390476 7.388056 39 H 13.433162 13.002942 10.602672 9.479147 9.311338 40 H 12.390455 11.395975 9.304447 8.417433 7.853861 41 H 9.922478 9.004654 6.886824 5.943947 5.411292 42 H 4.143976 2.666197 1.086726 2.175073 2.895061 43 H 3.901601 3.177460 1.093324 2.121514 3.554845 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761750 2.373265 1.346595 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640449 3.725286 4.037634 3.619206 2.644905 22 C 3.104463 4.126687 4.620548 4.559300 3.864348 23 C 4.749755 5.577271 6.283847 6.593606 6.128678 24 C 4.828620 5.531307 5.926207 6.116907 5.737511 25 C 6.068910 6.585916 6.784551 7.001885 6.783419 26 C 7.182660 7.699662 8.008508 8.321961 8.109918 27 C 8.373307 8.778767 8.951098 9.268179 9.157096 28 C 8.609060 8.897385 8.840950 9.080521 9.074399 29 C 7.713272 7.962099 7.756834 7.894312 7.917212 30 C 6.403877 6.757185 6.652824 6.765771 6.685290 31 C 9.967021 10.179491 10.037258 10.281487 10.348279 32 H 5.613256 6.302833 7.021074 6.631292 5.766139 33 H 5.521167 6.145561 6.051191 4.955966 3.929527 34 H 1.082010 2.111355 3.399435 3.843461 3.429402 35 H 3.304121 2.190795 1.088143 2.158567 3.326616 36 H 3.480135 4.377472 4.349925 3.676560 2.713125 37 H 5.576315 6.348218 7.142805 7.558702 7.137743 38 H 7.278292 7.885862 8.377520 8.742650 8.450987 39 H 9.257475 9.672611 9.916370 10.283692 10.164983 40 H 8.175797 8.322913 7.931070 7.993950 8.109387 41 H 5.812474 6.128323 5.869789 5.857799 5.795267 42 H 4.299121 5.240869 5.257940 4.248735 2.947539 43 H 4.684613 5.885937 6.293352 5.539527 4.213467 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092758 4.721746 3.032154 2.508934 1.400089 27 C 7.277182 5.973751 4.413338 3.780067 2.421859 28 C 7.448059 6.309129 5.212713 4.271646 2.796001 29 C 6.485982 5.518662 4.950502 3.764364 2.421356 30 C 5.126645 4.133745 3.767912 2.485200 1.399609 31 C 8.826253 7.727455 6.624511 5.707398 4.231768 32 H 6.316481 7.332820 9.050960 9.468567 10.898727 33 H 5.016045 6.466414 8.799971 8.614025 9.790195 34 H 2.971212 3.096394 4.332390 4.714755 6.047628 35 H 4.850398 5.234668 6.645135 6.196290 6.860759 36 H 1.085227 2.126333 4.476437 3.904943 4.939080 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288679 4.841543 2.741226 2.737983 2.161548 39 H 8.219743 6.866712 5.076362 4.654756 3.404988 40 H 6.946440 6.154465 5.889949 4.632262 3.404487 41 H 4.473650 3.736782 4.030950 2.675085 2.145756 42 H 2.759266 4.155369 6.491050 6.216740 7.364354 43 H 3.070926 4.102891 6.084191 6.130026 7.410166 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925189 13.244528 13.626106 12.746482 11.371694 33 H 11.060847 12.184971 12.180622 11.044745 9.796981 34 H 7.017626 8.281354 8.690372 7.937573 6.609353 35 H 8.038236 8.858728 8.655801 7.581736 6.610519 36 H 6.244449 7.311355 7.309761 6.235527 4.948753 37 H 2.926239 4.256595 5.285912 5.303284 4.303234 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609020 9.726995 9.768404 8.695795 7.430428 43 H 8.481478 9.702590 9.978560 9.090949 7.778192 31 32 33 34 35 31 C 0.000000 32 H 15.036659 0.000000 33 H 13.469523 4.163366 0.000000 34 H 10.079691 5.524254 6.068527 0.000000 35 H 9.762658 8.060118 7.049495 4.189892 0.000000 36 H 8.627188 6.889810 4.887916 3.980460 5.092428 37 H 6.626446 9.743839 9.777976 5.032209 7.444354 38 H 4.584407 11.783613 11.266189 6.953027 8.479466 39 H 2.673774 14.058536 13.157748 9.085256 9.811639 40 H 2.675435 13.216641 11.232016 8.522279 7.679893 41 H 4.599264 10.741107 8.923791 6.170462 5.859689 42 H 11.075179 5.193275 2.573656 4.776636 6.230785 43 H 11.339730 4.807810 3.535403 4.762999 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585210 2.284110 0.000000 39 H 8.302913 4.712428 2.456400 0.000000 40 H 6.564849 6.320953 4.954605 4.299223 0.000000 41 H 4.165121 4.771864 4.293353 4.954500 2.479074 42 H 2.498142 7.499388 8.825804 10.684650 8.971267 43 H 3.209686 6.966423 8.491383 10.557109 9.544191 41 42 43 41 H 0.000000 42 H 6.631353 0.000000 43 H 7.174269 1.778603 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): 0.3240875 0.0641934 0.0618321 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 2862.2132598634 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 = 2862.1791676464 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000032 0.000022 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 556. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1219 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2476 2407. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001195 -0.000000349 0.000000173 2 9 -0.000000101 -0.000001753 0.000000102 3 9 -0.000001078 0.000000696 -0.000000164 4 8 0.000000943 0.000000428 0.000000106 5 1 0.000001108 0.000000471 -0.000000011 6 7 0.000000191 0.000001324 0.000000022 7 7 0.000000579 0.000001013 0.000000090 8 7 0.000000274 0.000001196 -0.000000147 9 7 -0.000000053 0.000000038 0.000000026 10 7 -0.000000838 -0.000001034 -0.000000137 11 6 0.000000499 0.000001081 0.000000096 12 6 -0.000000223 0.000001605 -0.000000011 13 6 0.000000097 0.000001327 0.000000006 14 6 0.000000316 0.000000652 -0.000000082 15 6 0.000000124 0.000000046 0.000000088 16 6 -0.000000235 -0.000000686 -0.000000114 17 6 -0.000000722 -0.000001032 -0.000000096 18 6 -0.000000901 -0.000000847 -0.000000001 19 6 -0.000001609 -0.000000721 0.000000023 20 6 -0.000001085 0.000000545 -0.000000242 21 6 0.000000086 0.000000453 0.000000004 22 6 0.000000353 0.000000097 0.000000093 23 6 0.000001179 -0.000000511 0.000000109 24 6 0.000000447 -0.000000357 -0.000000050 25 6 0.000000218 -0.000000468 0.000000015 26 6 0.000000623 -0.000000731 0.000000073 27 6 0.000000328 -0.000000944 -0.000000008 28 6 -0.000000328 -0.000000785 -0.000000086 29 6 -0.000000719 -0.000000515 -0.000000077 30 6 -0.000000467 -0.000000414 -0.000000061 31 6 -0.000000647 -0.000000852 0.000000262 32 1 0.000000900 0.000000828 0.000000024 33 1 -0.000000631 0.000001778 -0.000000101 34 1 0.000000518 -0.000000935 0.000000067 35 1 -0.000001491 -0.000001461 -0.000000070 36 1 -0.000000373 0.000000791 -0.000000040 37 1 0.000001526 -0.000000767 0.000000114 38 1 0.000001151 -0.000000790 0.000000088 39 1 0.000000654 -0.000001040 0.000000083 40 1 -0.000001292 -0.000000430 -0.000000061 41 1 -0.000000789 -0.000000215 -0.000000052 42 1 -0.000000312 0.000001586 -0.000000059 43 1 0.000000583 0.000001680 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001778 RMS 0.000000703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000081 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 26 71 DE= 3.64D-11 DEPred=-9.46D-12 R=-3.85D+00 Trust test=-3.85D+00 RLast= 8.18D-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 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00176 0.00221 0.00347 0.00933 0.01153 Eigenvalues --- 0.01276 0.01552 0.01607 0.01685 0.01813 Eigenvalues --- 0.01870 0.01940 0.01977 0.02031 0.02101 Eigenvalues --- 0.02121 0.02152 0.02155 0.02170 0.02202 Eigenvalues --- 0.02211 0.02227 0.02251 0.02257 0.02383 Eigenvalues --- 0.02484 0.02543 0.02587 0.02616 0.02849 Eigenvalues --- 0.03287 0.03955 0.04324 0.05187 0.05399 Eigenvalues --- 0.05820 0.05920 0.06401 0.06926 0.07362 Eigenvalues --- 0.07708 0.08160 0.09241 0.10535 0.12563 Eigenvalues --- 0.12901 0.14331 0.15661 0.15851 0.15926 Eigenvalues --- 0.15998 0.16005 0.16008 0.16027 0.16139 Eigenvalues --- 0.16329 0.17444 0.18562 0.19987 0.20997 Eigenvalues --- 0.21994 0.22533 0.22893 0.23018 0.23809 Eigenvalues --- 0.24271 0.24419 0.24528 0.24904 0.25007 Eigenvalues --- 0.25506 0.25822 0.25973 0.26952 0.27785 Eigenvalues --- 0.29155 0.30011 0.30928 0.31514 0.32515 Eigenvalues --- 0.33075 0.33552 0.34345 0.34651 0.34903 Eigenvalues --- 0.34984 0.35176 0.35270 0.35313 0.35410 Eigenvalues --- 0.35426 0.35506 0.35589 0.35865 0.36010 Eigenvalues --- 0.36069 0.36413 0.36646 0.40180 0.42276 Eigenvalues --- 0.42462 0.43142 0.43917 0.45828 0.46325 Eigenvalues --- 0.46607 0.47764 0.48192 0.48824 0.50251 Eigenvalues --- 0.50713 0.51073 0.51269 0.52903 0.53666 Eigenvalues --- 0.54269 0.56729 0.57667 0.58615 0.60586 Eigenvalues --- 0.64544 0.68693 1.28534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.27331766D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29331 0.70669 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29372 R2 3.24114 -0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 -0.00000 0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 -0.00000 0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 0.00000 2.60220 R7 2.55891 0.00000 -0.00000 0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 0.00000 -0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 0.00000 2.74497 R13 2.45874 0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 -0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 -0.00000 0.00000 -0.00000 2.86810 R19 2.05362 0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 0.00000 -0.00000 -0.00000 -0.00000 2.95666 R22 2.78150 0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80237 0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 0.00000 0.00000 -0.00000 0.00000 2.78317 R25 2.98858 -0.00000 -0.00000 0.00000 -0.00000 2.98858 R26 2.54340 0.00000 -0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 -0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54469 -0.00000 -0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 -0.00000 -0.00000 0.00000 -0.00000 2.05629 R31 2.51805 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 -0.00000 0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.047656D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675974 5.266852 7.282242 2 9 0 -1.112113 8.030609 3.892238 3 9 0 3.895921 9.709997 3.958757 4 8 0 3.114757 5.646229 4.846706 5 1 0 3.306545 5.419899 3.914986 6 7 0 5.274094 7.430748 0.934987 7 7 0 4.410495 6.014527 2.459422 8 7 0 4.980439 7.078955 3.073781 9 7 0 2.050522 7.512675 8.466842 10 7 0 -0.484176 9.387388 15.401903 11 6 0 4.610232 6.276189 1.179760 12 6 0 5.484039 7.909619 2.148424 13 6 0 4.949459 7.185150 4.522137 14 6 0 3.544685 6.939806 5.041683 15 6 0 2.434316 8.036707 4.932851 16 6 0 1.071792 7.565199 4.585924 17 6 0 0.122047 8.444055 4.215697 18 6 0 0.362443 9.864346 4.399318 19 6 0 1.650028 10.255201 4.347621 20 6 0 2.671528 9.404772 4.441690 21 6 0 3.085506 7.562556 6.293821 22 6 0 2.306318 6.890289 7.353251 23 6 0 1.026410 5.483206 8.854806 24 6 0 1.324887 6.728191 9.334691 25 6 0 0.937754 7.281967 10.646720 26 6 0 0.400382 6.469928 11.652739 27 6 0 0.030951 7.006653 12.875468 28 6 0 0.201110 8.375255 13.112425 29 6 0 0.743927 9.195427 12.117796 30 6 0 1.108018 8.648375 10.897407 31 6 0 -0.177924 8.935557 14.378846 32 1 0 4.264328 5.609182 0.403776 33 1 0 5.980238 8.834823 2.399899 34 1 0 0.846366 6.508839 4.649428 35 1 0 -0.458757 10.489137 4.744748 36 1 0 3.720713 8.340011 6.705880 37 1 0 0.459394 4.694671 9.327261 38 1 0 0.277564 5.404649 11.490592 39 1 0 -0.383067 6.371221 13.650038 40 1 0 0.876402 10.255200 12.304022 41 1 0 1.529321 9.276661 10.121829 42 1 0 5.323224 8.167803 4.797213 43 1 0 5.598908 6.417471 4.951373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186897 0.000000 3 F 5.976224 5.282534 0.000000 4 O 2.854095 4.945978 4.232361 0.000000 5 H 3.744409 5.132335 4.330615 0.977809 0.000000 6 N 7.610293 7.063200 4.029581 4.811318 4.098189 7 N 5.594302 6.051177 4.021106 2.741114 1.921186 8 N 5.649279 6.220507 2.980226 2.945630 2.502402 9 N 2.566571 5.585473 5.343833 4.209703 5.164949 10 N 9.358096 11.606357 12.257035 11.762686 12.730271 11 C 6.846088 6.571206 4.474830 4.009961 3.148697 12 C 6.916767 6.823836 3.006790 4.244662 3.749790 13 C 4.691881 6.152578 2.793241 2.416558 2.486747 14 C 3.363177 4.919028 2.995006 1.377024 1.906902 15 C 3.710366 3.695953 2.425912 2.486927 2.940157 16 C 3.594102 2.338214 3.601277 2.814988 3.169636 17 C 4.681133 1.341161 3.988829 4.145155 4.401929 18 C 5.583329 2.407081 3.564180 5.056471 5.353076 19 C 5.787599 3.575697 2.343607 4.861804 5.129461 20 C 5.116859 4.062777 1.351119 3.806196 4.069383 21 C 2.869497 4.858670 3.274264 2.401521 3.209158 22 C 1.742964 4.996459 4.690435 2.912735 3.870939 23 C 1.715139 5.974079 7.076098 4.522459 5.441034 24 C 2.543880 6.103733 6.663487 4.951393 5.917078 25 C 3.990660 7.098271 7.705513 6.407429 7.375277 26 C 4.709115 8.059078 9.050646 7.373493 8.331936 27 C 6.084175 9.113369 10.087308 8.707562 9.671481 28 C 6.769670 9.319613 9.961064 9.179272 10.147450 29 C 6.299603 8.512431 8.761835 8.431274 9.386571 30 C 4.982639 7.374484 7.552769 7.046337 8.000674 31 C 8.201105 10.566957 11.214911 10.607692 11.575567 32 H 7.357313 6.851189 5.439697 4.589391 3.644416 33 H 7.422559 7.292138 2.745970 4.936089 4.594108 34 H 3.026961 2.593214 4.474843 2.434874 2.788849 35 H 6.186130 2.682910 4.493112 6.019481 6.368923 36 H 3.735968 5.600760 3.074776 3.328689 4.060503 37 H 2.447357 6.567921 8.110736 5.294505 6.158323 38 H 4.436750 8.158545 9.399844 7.228364 8.158723 39 H 6.782928 9.924704 11.107570 9.500476 10.454162 40 H 7.123286 8.925307 8.891467 9.047895 9.983069 41 H 4.915621 6.880234 6.616044 6.597012 7.520508 42 H 5.281412 6.500104 2.262425 3.352329 3.520838 43 H 4.705984 6.982963 3.837471 2.603224 2.706322 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193105 6.625935 6.152855 0.000000 10 N 15.693240 14.242254 13.681135 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821929 15.424069 12 C 1.321297 2.200134 1.341604 7.202014 14.610205 13 C 3.610174 2.432208 1.452574 4.906302 12.358946 14 C 4.482949 2.876428 2.439957 3.780531 11.382290 15 C 4.941097 3.756640 3.294871 3.593187 10.951848 16 C 5.568371 4.251297 4.219068 4.002774 11.078213 17 C 6.191400 5.232389 5.174113 4.760118 11.242268 18 C 6.484467 5.913631 5.553498 4.992466 11.045412 19 C 5.723413 5.400814 4.775232 4.964859 11.291814 20 C 4.792399 4.295014 3.551291 4.490827 11.405483 21 C 5.790025 4.342189 3.767399 2.407426 9.951372 22 C 7.091819 5.398526 5.049790 1.301108 8.877114 23 C 9.195612 7.255017 7.183385 2.306094 7.771035 24 C 9.308322 7.569651 7.258450 1.376635 6.866956 25 C 10.636905 8.983217 8.586846 2.458322 5.391331 26 C 11.812978 10.040193 9.744042 3.736338 4.832209 27 C 13.047815 11.342783 10.980697 4.875521 3.509434 28 C 13.225629 11.695231 11.193603 5.074033 2.595330 29 C 12.193921 10.809534 10.208902 4.227092 3.511474 30 C 10.866859 9.436265 8.869490 2.843550 4.834429 31 C 14.585140 13.101858 12.564242 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575386 16.179213 33 H 2.148496 3.228266 2.129973 7.348370 14.530867 34 H 5.852500 4.212302 4.460746 4.126782 11.210357 35 H 7.532171 6.996746 6.633726 5.386073 10.713983 36 H 6.045077 4.890407 4.045901 2.564178 9.715910 37 H 10.054735 8.032461 8.076550 3.348605 7.733899 38 H 11.852898 9.950633 9.785859 4.090259 5.633898 39 H 13.957027 12.179300 11.879617 5.838733 3.489487 40 H 12.512881 11.286686 10.589098 4.860448 3.493012 41 H 10.091025 8.812217 8.149546 2.474324 5.652045 42 H 3.932233 3.306802 2.067198 4.960437 12.152066 43 H 4.154948 2.790073 2.084566 5.113612 12.451421 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615602 1.517732 0.000000 15 C 4.681851 4.131585 2.686965 1.564595 0.000000 16 C 5.077800 5.052519 3.896769 2.591145 1.482953 17 C 5.836125 5.771499 4.998265 3.828769 2.454961 18 C 6.425273 5.926063 5.313557 4.369466 2.813819 19 C 5.884784 5.003785 4.510201 3.881146 2.424730 20 C 4.918006 3.924890 3.181534 2.682993 1.472790 21 C 5.489367 4.801846 2.599157 1.471908 1.581489 22 C 6.617940 6.182812 3.884371 2.622852 2.681229 23 C 8.507581 8.410321 6.087606 4.796176 4.887156 24 C 8.803449 8.386701 6.042103 4.837583 4.724325 25 C 10.204020 9.658348 7.322135 6.191091 5.954631 26 C 11.289095 10.874202 8.488293 7.335767 7.193648 27 C 12.581453 12.067351 9.695448 8.585975 8.361957 28 C 12.893213 12.179305 9.887174 8.853072 8.485709 29 C 11.962896 11.113520 8.911887 7.937471 7.471511 30 C 10.598370 9.810200 7.585629 6.568566 6.140776 31 C 14.290366 13.516419 11.247608 10.248095 9.841674 32 H 1.080138 3.134247 4.462508 4.878383 5.454754 33 H 3.148375 1.079562 2.878858 4.062269 4.430169 34 H 5.124393 5.452083 4.160405 2.760529 2.221777 35 H 7.493512 6.979372 6.341505 5.358495 3.797323 36 H 5.965619 4.905605 2.759031 2.181997 2.211434 37 H 9.279678 9.333736 7.032238 5.738103 5.863476 38 H 11.218059 10.984460 8.576488 7.390481 7.388049 39 H 13.433165 13.002951 10.602683 9.479151 9.311329 40 H 12.390449 11.395975 9.304447 8.417431 7.853850 41 H 9.922472 9.004653 6.886822 5.943944 5.411284 42 H 4.143975 2.666197 1.086726 2.175073 2.895060 43 H 3.901604 3.177456 1.093325 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332495 0.000000 21 C 2.640448 3.725283 4.037629 3.619203 2.644906 22 C 3.104458 4.126678 4.620539 4.559294 3.864348 23 C 4.749749 5.577261 6.283838 6.593600 6.128677 24 C 4.828606 5.531285 5.926185 6.116894 5.737507 25 C 6.068891 6.585886 6.784519 7.001865 6.783412 26 C 7.182638 7.699626 8.008472 8.321938 8.109910 27 C 8.373283 8.778727 8.951056 9.268152 9.157086 28 C 8.609036 8.897346 8.840908 9.080493 9.074388 29 C 7.713250 7.962064 7.756795 7.894286 7.917201 30 C 6.403859 6.757155 6.652791 6.765750 6.685281 31 C 9.966996 10.179448 10.037212 10.281456 10.348266 32 H 5.613256 6.302836 7.021074 6.631287 5.766130 33 H 5.521186 6.145586 6.051216 4.955988 3.929544 34 H 1.082010 2.111355 3.399436 3.843460 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480134 4.377470 4.349920 3.676558 2.713128 37 H 5.576311 6.348210 7.142797 7.558698 7.137744 38 H 7.278271 7.885828 8.377486 8.742628 8.450980 39 H 9.257450 9.672568 9.916327 10.283664 10.164972 40 H 8.175777 8.322878 7.931032 7.993924 8.109376 41 H 5.812459 6.128299 5.869762 5.857780 5.795259 42 H 4.299121 5.240870 5.257939 4.248733 2.947537 43 H 4.684614 5.885938 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092760 4.721747 3.032154 2.508934 1.400089 27 C 7.277184 5.973752 4.413337 3.780067 2.421860 28 C 7.448059 6.309129 5.212714 4.271647 2.796002 29 C 6.485980 5.518661 4.950503 3.764364 2.421356 30 C 5.126643 4.133743 3.767914 2.485200 1.399609 31 C 8.826253 7.727456 6.624512 5.707399 4.231768 32 H 6.316480 7.332819 9.050961 9.468566 10.898725 33 H 5.016051 6.466421 8.799976 8.614032 9.790203 34 H 2.971211 3.096389 4.332384 4.714742 6.047611 35 H 4.850392 5.234657 6.645121 6.196263 6.860718 36 H 1.085227 2.126334 4.476437 3.904945 4.939083 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288683 4.841545 2.741224 2.737984 2.161548 39 H 8.219745 6.866714 5.076361 4.654756 3.404988 40 H 6.946437 6.154464 5.889950 4.632262 3.404487 41 H 4.473647 3.736780 4.030951 2.675085 2.145756 42 H 2.759264 4.155369 6.491050 6.216742 7.364359 43 H 3.070924 4.102892 6.084191 6.130031 7.410174 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925188 13.244527 13.626102 12.746475 11.371688 33 H 11.060857 12.184981 12.180630 11.044750 9.796986 34 H 7.017605 8.281331 8.690350 7.937554 6.609336 35 H 8.038189 8.858674 8.655746 7.581686 6.610477 36 H 6.244455 7.311361 7.309765 6.235529 4.948754 37 H 2.926238 4.256595 5.285913 5.303287 4.303237 38 H 1.084525 2.131927 3.385363 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609029 9.727004 9.768410 8.695797 7.430429 43 H 8.481493 9.702605 9.978572 9.090956 7.778197 31 32 33 34 35 31 C 0.000000 32 H 15.036653 0.000000 33 H 13.469532 4.163366 0.000000 34 H 10.079668 5.524256 6.068544 0.000000 35 H 9.762598 8.060120 7.049520 4.189892 0.000000 36 H 8.627193 6.889808 4.887920 3.980459 5.092421 37 H 6.626447 9.743840 9.777981 5.032204 7.444343 38 H 4.584407 11.783616 11.266201 6.953007 8.479422 39 H 2.673774 14.058536 13.157759 9.085232 9.811582 40 H 2.675435 13.216633 11.232020 8.522261 7.679843 41 H 4.599264 10.741099 8.923794 6.170449 5.859654 42 H 11.075186 5.193274 2.573655 4.776636 6.230782 43 H 11.339744 4.807814 3.535396 4.763000 7.301812 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585218 2.284105 0.000000 39 H 8.302920 4.712427 2.456400 0.000000 40 H 6.564850 6.320956 4.954605 4.299223 0.000000 41 H 4.165120 4.771867 4.293353 4.954500 2.479074 42 H 2.498140 7.499387 8.825815 10.684660 8.971267 43 H 3.209684 6.966421 8.491401 10.557127 9.544196 41 42 43 41 H 0.000000 42 H 6.631350 0.000000 43 H 7.174268 1.778603 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): 0.3240882 0.0641935 0.0618321 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 2862.2138562534 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 = 2862.1797640229 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000026 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1780. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 990 509. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3421 2678. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 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 0.000001125 -0.000000165 0.000000070 2 9 -0.000000308 -0.000001817 -0.000000033 3 9 -0.000001173 0.000000773 0.000000007 4 8 0.000000989 0.000000434 0.000000068 5 1 0.000001086 0.000000451 0.000000063 6 7 0.000000017 0.000001395 -0.000000030 7 7 0.000000862 0.000000921 0.000000060 8 7 0.000000250 0.000001301 -0.000000051 9 7 0.000000177 -0.000000034 0.000000012 10 7 -0.000000783 -0.000001051 0.000000026 11 6 0.000000632 0.000001013 0.000000052 12 6 -0.000000364 0.000001585 -0.000000042 13 6 0.000000139 0.000001342 -0.000000008 14 6 0.000000303 0.000000657 0.000000040 15 6 -0.000000305 0.000000185 -0.000000046 16 6 0.000000002 -0.000000654 0.000000070 17 6 -0.000000380 -0.000001130 -0.000000011 18 6 -0.000001240 -0.000001078 -0.000000120 19 6 -0.000001311 -0.000000314 -0.000000111 20 6 -0.000000927 0.000000051 -0.000000062 21 6 0.000000016 0.000000418 0.000000024 22 6 0.000000381 0.000000091 -0.000000029 23 6 0.000001067 -0.000000525 0.000000063 24 6 0.000000460 -0.000000353 0.000000062 25 6 0.000000182 -0.000000480 0.000000033 26 6 0.000000640 -0.000000741 0.000000096 27 6 0.000000429 -0.000000769 0.000000107 28 6 -0.000000326 -0.000000763 0.000000053 29 6 -0.000000831 -0.000000578 0.000000018 30 6 -0.000000554 -0.000000356 -0.000000027 31 6 -0.000000587 -0.000000969 -0.000000218 32 1 0.000000971 0.000000809 0.000000046 33 1 -0.000000718 0.000001794 -0.000000098 34 1 0.000000528 -0.000000732 0.000000056 35 1 -0.000001532 -0.000001394 -0.000000121 36 1 -0.000000422 0.000000770 -0.000000070 37 1 0.000001491 -0.000000778 0.000000130 38 1 0.000001206 -0.000000806 0.000000106 39 1 0.000000760 -0.000001057 0.000000074 40 1 -0.000001328 -0.000000467 -0.000000108 41 1 -0.000000869 -0.000000192 -0.000000089 42 1 -0.000000331 0.000001523 -0.000000066 43 1 0.000000576 0.000001688 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001817 RMS 0.000000704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000092 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 22 26 72 DE= -3.27D-11 DEPred=-3.05D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 5.81D-05 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 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00096 0.00207 0.00439 0.00680 0.01199 Eigenvalues --- 0.01268 0.01530 0.01603 0.01734 0.01815 Eigenvalues --- 0.01865 0.01900 0.01966 0.02020 0.02100 Eigenvalues --- 0.02128 0.02154 0.02158 0.02170 0.02203 Eigenvalues --- 0.02207 0.02226 0.02253 0.02279 0.02394 Eigenvalues --- 0.02489 0.02540 0.02552 0.02614 0.02730 Eigenvalues --- 0.03127 0.03842 0.04641 0.05252 0.05414 Eigenvalues --- 0.05816 0.06066 0.06504 0.06915 0.07594 Eigenvalues --- 0.07723 0.08079 0.09247 0.10481 0.12415 Eigenvalues --- 0.13409 0.14809 0.15627 0.15843 0.15940 Eigenvalues --- 0.15997 0.16004 0.16007 0.16015 0.16115 Eigenvalues --- 0.16322 0.17261 0.18745 0.20321 0.21104 Eigenvalues --- 0.21998 0.22648 0.22891 0.23148 0.23851 Eigenvalues --- 0.24173 0.24479 0.24783 0.24914 0.25004 Eigenvalues --- 0.25568 0.25940 0.26310 0.26851 0.27811 Eigenvalues --- 0.29087 0.30053 0.30562 0.31659 0.32625 Eigenvalues --- 0.33115 0.33473 0.34360 0.34715 0.34885 Eigenvalues --- 0.34979 0.35162 0.35273 0.35314 0.35411 Eigenvalues --- 0.35427 0.35506 0.35595 0.35843 0.36037 Eigenvalues --- 0.36105 0.36392 0.36664 0.40216 0.42292 Eigenvalues --- 0.42489 0.43457 0.44720 0.45843 0.46156 Eigenvalues --- 0.46654 0.47924 0.48271 0.48702 0.50260 Eigenvalues --- 0.50393 0.51222 0.51728 0.52811 0.53750 Eigenvalues --- 0.54268 0.56735 0.58064 0.58572 0.60570 Eigenvalues --- 0.64539 0.68767 1.28532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.76899214D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40646 0.59354 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 -0.00000 0.00000 0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 0.00000 2.55325 R5 1.84779 0.00000 -0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 -0.00000 0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 0.00000 0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 0.00000 0.00000 2.74497 R13 2.45874 -0.00000 0.00000 -0.00000 0.00000 2.45874 R14 2.60146 0.00000 -0.00000 0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 -0.00000 0.00000 0.00000 2.04117 R17 2.04008 -0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 -0.00000 -0.00000 0.00000 -0.00000 2.05362 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 -0.00000 0.00000 -0.00000 0.00000 2.95666 R22 2.78150 -0.00000 -0.00000 0.00000 -0.00000 2.78150 R23 2.80238 -0.00000 -0.00000 0.00000 0.00000 2.80238 R24 2.78317 -0.00000 -0.00000 0.00000 0.00000 2.78317 R25 2.98858 0.00000 0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 -0.00000 -0.00000 0.00000 0.00000 2.04470 R28 2.74416 0.00000 -0.00000 0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 -0.00000 0.00000 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-0.00000 -0.00000 -0.00186 D109 0.00100 0.00000 0.00000 -0.00000 0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.940936D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675957 5.266859 7.282237 2 9 0 -1.112111 8.030610 3.892213 3 9 0 3.895922 9.709999 3.958759 4 8 0 3.114752 5.646232 4.846707 5 1 0 3.306544 5.419899 3.914989 6 7 0 5.274103 7.430742 0.934994 7 7 0 4.410501 6.014524 2.459429 8 7 0 4.980442 7.078954 3.073788 9 7 0 2.050515 7.512679 8.466841 10 7 0 -0.484153 9.387377 15.401917 11 6 0 4.610242 6.276184 1.179766 12 6 0 5.484043 7.909617 2.148431 13 6 0 4.949456 7.185151 4.522143 14 6 0 3.544680 6.939808 5.041684 15 6 0 2.434312 8.036710 4.932847 16 6 0 1.071790 7.565202 4.585913 17 6 0 0.122046 8.444057 4.215678 18 6 0 0.362442 9.864348 4.399299 19 6 0 1.650027 10.255203 4.347608 20 6 0 2.671527 9.404774 4.441685 21 6 0 3.085496 7.562560 6.293819 22 6 0 2.306306 6.890294 7.353248 23 6 0 1.026396 5.483212 8.854803 24 6 0 1.324878 6.728195 9.334691 25 6 0 0.937752 7.281967 10.646722 26 6 0 0.400391 6.469925 11.652744 27 6 0 0.030966 7.006648 12.875476 28 6 0 0.201120 8.375250 13.112433 29 6 0 0.743926 9.195426 12.117800 30 6 0 1.108010 8.648376 10.897409 31 6 0 -0.177907 8.935549 14.378858 32 1 0 4.264342 5.609174 0.403783 33 1 0 5.980241 8.834821 2.399905 34 1 0 0.846363 6.508842 4.649417 35 1 0 -0.458761 10.489139 4.744723 36 1 0 3.720702 8.340016 6.705880 37 1 0 0.459379 4.694678 9.327257 38 1 0 0.277578 5.404646 11.490598 39 1 0 -0.383043 6.371212 13.650049 40 1 0 0.876396 10.255199 12.304027 41 1 0 1.529305 9.276665 10.121828 42 1 0 5.323220 8.167805 4.797219 43 1 0 5.598903 6.417473 4.951383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186897 0.000000 3 F 5.976223 5.282534 0.000000 4 O 2.854096 4.945977 4.232361 0.000000 5 H 3.744409 5.132333 4.330616 0.977809 0.000000 6 N 7.610292 7.063195 4.029584 4.811318 4.098188 7 N 5.594302 6.051174 4.021109 2.741113 1.921185 8 N 5.649279 6.220504 2.980227 2.945630 2.502402 9 N 2.566571 5.585488 5.343833 4.209703 5.164949 10 N 9.358095 11.606397 12.257039 11.762684 12.730271 11 C 6.846088 6.571202 4.474834 4.009961 3.148697 12 C 6.916767 6.823831 3.006791 4.244661 3.749790 13 C 4.691882 6.152577 2.793241 2.416558 2.486747 14 C 3.363178 4.919028 2.995005 1.377024 1.906902 15 C 3.710365 3.695953 2.425912 2.486927 2.940157 16 C 3.594101 2.338214 3.601278 2.814988 3.169635 17 C 4.681133 1.341161 3.988829 4.145155 4.401928 18 C 5.583328 2.407081 3.564181 5.056471 5.353076 19 C 5.787598 3.575696 2.343607 4.861804 5.129461 20 C 5.116858 4.062777 1.351119 3.806196 4.069383 21 C 2.869497 4.858672 3.274262 2.401521 3.209158 22 C 1.742964 4.996465 4.690434 2.912735 3.870939 23 C 1.715139 5.974090 7.076098 4.522459 5.441034 24 C 2.543879 6.103750 6.663487 4.951392 5.917077 25 C 3.990660 7.098296 7.705515 6.407428 7.375277 26 C 4.709115 8.059109 9.050647 7.373490 8.331935 27 C 6.084174 9.113404 10.087310 8.707559 9.671479 28 C 6.769669 9.319647 9.961068 9.179271 10.147450 29 C 6.299602 8.512459 8.761839 8.431275 9.386572 30 C 4.982639 7.374507 7.552772 7.046338 8.000675 31 C 8.201105 10.566995 11.214915 10.607691 11.575567 32 H 7.357312 6.851185 5.439701 4.589390 3.644416 33 H 7.422559 7.292132 2.745969 4.936088 4.594107 34 H 3.026960 2.593214 4.474844 2.434874 2.788848 35 H 6.186130 2.682910 4.493112 6.019481 6.368922 36 H 3.735969 5.600762 3.074773 3.328689 4.060502 37 H 2.447358 6.567932 8.110737 5.294505 6.158323 38 H 4.436749 8.158577 9.399844 7.228361 8.158720 39 H 6.782927 9.924742 11.107572 9.500473 10.454159 40 H 7.123286 8.925333 8.891472 9.047897 9.983071 41 H 4.915621 6.880250 6.616047 6.597014 7.520511 42 H 5.281414 6.500103 2.262423 3.352329 3.520837 43 H 4.705986 6.982962 3.837470 2.603224 2.706322 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193105 6.625935 6.152854 0.000000 10 N 15.693241 14.242254 13.681133 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821930 15.424071 12 C 1.321297 2.200134 1.341604 7.202013 14.610204 13 C 3.610174 2.432207 1.452574 4.906300 12.358940 14 C 4.482949 2.876429 2.439957 3.780531 11.382290 15 C 4.941098 3.756642 3.294871 3.593191 10.951857 16 C 5.568369 4.251297 4.219066 4.002783 11.078232 17 C 6.191397 5.232388 5.174111 4.760131 11.242298 18 C 6.484464 5.913631 5.553497 4.992479 11.045444 19 C 5.723412 5.400815 4.775232 4.964868 11.291837 20 C 4.792399 4.295016 3.551291 4.490831 11.405495 21 C 5.790025 4.342189 3.767399 2.407426 9.951372 22 C 7.091819 5.398526 5.049790 1.301108 8.877114 23 C 9.195612 7.255017 7.183384 2.306094 7.771034 24 C 9.308322 7.569651 7.258449 1.376635 6.866956 25 C 10.636905 8.983216 8.586844 2.458322 5.391330 26 C 11.812976 10.040190 9.744038 3.736337 4.832209 27 C 13.047814 11.342781 10.980693 4.875520 3.509434 28 C 13.225630 11.695231 11.193601 5.074033 2.595330 29 C 12.193924 10.809535 10.208902 4.227093 3.511474 30 C 10.866862 9.436267 8.869491 2.843551 4.834429 31 C 14.585141 13.101857 12.564239 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575387 16.179216 33 H 2.148496 3.228266 2.129973 7.348369 14.530865 34 H 5.852497 4.212301 4.460745 4.126790 11.210375 35 H 7.532168 6.996746 6.633725 5.386088 10.714024 36 H 6.045077 4.890407 4.045901 2.564176 9.715906 37 H 10.054735 8.032461 8.076550 3.348605 7.733898 38 H 11.852894 9.950629 9.785853 4.090257 5.633898 39 H 13.957025 12.179297 11.879612 5.838732 3.489487 40 H 12.512885 11.286688 10.589100 4.860449 3.493012 41 H 10.091030 8.812220 8.149549 2.474326 5.652045 42 H 3.932233 3.306802 2.067198 4.960435 12.152060 43 H 4.154948 2.790073 2.084566 5.113608 12.451408 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615601 1.517732 0.000000 15 C 4.681852 4.131585 2.686965 1.564595 0.000000 16 C 5.077799 5.052517 3.896768 2.591145 1.482953 17 C 5.836123 5.771495 4.998265 3.828769 2.454961 18 C 6.425272 5.926060 5.313557 4.369466 2.813820 19 C 5.884785 5.003783 4.510201 3.881146 2.424730 20 C 4.918008 3.924890 3.181534 2.682993 1.472790 21 C 5.489367 4.801846 2.599158 1.471908 1.581488 22 C 6.617940 6.182811 3.884371 2.622851 2.681231 23 C 8.507581 8.410320 6.087605 4.796176 4.887159 24 C 8.803449 8.386700 6.042101 4.837582 4.724329 25 C 10.204021 9.658347 7.322131 6.191090 5.954636 26 C 11.289094 10.874199 8.488286 7.335765 7.193654 27 C 12.581453 12.067348 9.695440 8.585974 8.361964 28 C 12.893214 12.179304 9.887169 8.853072 8.485716 29 C 11.962899 11.113521 8.911885 7.937472 7.471518 30 C 10.598373 9.810201 7.585627 6.568567 6.140782 31 C 14.290367 13.516418 11.247602 10.248094 9.841682 32 H 1.080138 3.134247 4.462508 4.878384 5.454756 33 H 3.148375 1.079562 2.878858 4.062269 4.430168 34 H 5.124391 5.452080 4.160404 2.760529 2.221778 35 H 7.493510 6.979369 6.341505 5.358496 3.797324 36 H 5.965619 4.905605 2.759031 2.181997 2.211434 37 H 9.279678 9.333736 7.032238 5.738103 5.863478 38 H 11.218056 10.984454 8.576479 7.390478 7.388055 39 H 13.433163 13.002946 10.602674 9.479148 9.311336 40 H 12.390453 11.395977 9.304446 8.417433 7.853858 41 H 9.922476 9.004657 6.886823 5.943947 5.411289 42 H 4.143976 2.666197 1.086726 2.175073 2.895060 43 H 3.901603 3.177456 1.093324 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761748 2.373264 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332495 0.000000 21 C 2.640448 3.725284 4.037631 3.619204 2.644906 22 C 3.104461 4.126683 4.620544 4.559297 3.864349 23 C 4.749755 5.577269 6.283845 6.593604 6.128680 24 C 4.828615 5.531299 5.926199 6.116902 5.737512 25 C 6.068904 6.585906 6.784539 7.001878 6.783419 26 C 7.182653 7.699650 8.008496 8.321954 8.109918 27 C 8.373300 8.778755 8.951084 9.268171 9.157095 28 C 8.609053 8.897372 8.840936 9.080512 9.074398 29 C 7.713265 7.962087 7.756820 7.894304 7.917210 30 C 6.403871 6.757174 6.652811 6.765764 6.685289 31 C 9.967014 10.179477 10.037242 10.281478 10.348277 32 H 5.613256 6.302834 7.021074 6.631288 5.766133 33 H 5.521183 6.145582 6.051213 4.955985 3.929542 34 H 1.082010 2.111355 3.399435 3.843460 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377471 4.349922 3.676559 2.713127 37 H 5.576316 6.348218 7.142805 7.558702 7.137746 38 H 7.278286 7.885852 8.377509 8.742643 8.450987 39 H 9.257468 9.672598 9.916356 10.283684 10.164982 40 H 8.175791 8.322900 7.931055 7.993941 8.109386 41 H 5.812468 6.128313 5.869777 5.857792 5.795266 42 H 4.299121 5.240870 5.257939 4.248733 2.947537 43 H 4.684614 5.885938 6.293352 5.539525 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032154 2.508934 1.400089 27 C 7.277183 5.973751 4.413337 3.780067 2.421859 28 C 7.448059 6.309129 5.212713 4.271647 2.796002 29 C 6.485982 5.518661 4.950503 3.764364 2.421356 30 C 5.126645 4.133744 3.767913 2.485200 1.399609 31 C 8.826253 7.727455 6.624512 5.707398 4.231768 32 H 6.316480 7.332819 9.050961 9.468567 10.898726 33 H 5.016051 6.466420 8.799976 8.614031 9.790201 34 H 2.971212 3.096392 4.332390 4.714751 6.047623 35 H 4.850394 5.234662 6.645130 6.196279 6.860742 36 H 1.085227 2.126334 4.476437 3.904944 4.939081 37 H 4.931834 3.482611 1.080050 2.210053 2.943450 38 H 6.288680 4.841544 2.741225 2.737984 2.161548 39 H 8.219744 6.866713 5.076362 4.654756 3.404988 40 H 6.946439 6.154465 5.889950 4.632262 3.404487 41 H 4.473649 3.736781 4.030950 2.675085 2.145756 42 H 2.759265 4.155368 6.491049 6.216740 7.364355 43 H 3.070924 4.102890 6.084189 6.130026 7.410167 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925189 13.244528 13.626105 12.746479 11.371691 33 H 11.060853 12.184977 12.180628 11.044751 9.796987 34 H 7.017620 8.281348 8.690366 7.937568 6.609347 35 H 8.038219 8.858708 8.655780 7.581716 6.610501 36 H 6.244451 7.311356 7.309762 6.235528 4.948753 37 H 2.926239 4.256595 5.285912 5.303285 4.303235 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871143 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609022 9.726997 9.768405 8.695795 7.430428 43 H 8.481481 9.702592 9.978562 9.090950 7.778192 31 32 33 34 35 31 C 0.000000 32 H 15.036657 0.000000 33 H 13.469530 4.163366 0.000000 34 H 10.079685 5.524254 6.068541 0.000000 35 H 9.762636 8.060119 7.049516 4.189892 0.000000 36 H 8.627189 6.889809 4.887920 3.980460 5.092423 37 H 6.626446 9.743841 9.777981 5.032210 7.444352 38 H 4.584407 11.783614 11.266195 6.953022 8.479451 39 H 2.673774 14.058536 13.157754 9.085250 9.811620 40 H 2.675435 13.216638 11.232022 8.522274 7.679872 41 H 4.599264 10.741104 8.923797 6.170457 5.859672 42 H 11.075180 5.193274 2.573655 4.776636 6.230783 43 H 11.339732 4.807813 3.535397 4.763000 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585212 2.284108 0.000000 39 H 8.302915 4.712428 2.456400 0.000000 40 H 6.564850 6.320954 4.954605 4.299223 0.000000 41 H 4.165122 4.771865 4.293353 4.954500 2.479074 42 H 2.498141 7.499387 8.825807 10.684652 8.971266 43 H 3.209684 6.966420 8.491386 10.557112 9.544191 41 42 43 41 H 0.000000 42 H 6.631352 0.000000 43 H 7.174268 1.778603 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): 0.3240876 0.0641934 0.0618321 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 2862.2133489355 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 = 2862.1792567165 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000018 0.000011 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2310 1641. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 2350 1836. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001216 -0.000000286 0.000000078 2 9 -0.000000356 -0.000001808 0.000000029 3 9 -0.000001190 0.000000769 -0.000000112 4 8 0.000000964 0.000000373 -0.000000000 5 1 0.000001070 0.000000480 0.000000133 6 7 -0.000000031 0.000001421 -0.000000104 7 7 0.000000756 0.000000998 0.000000057 8 7 0.000000258 0.000001271 -0.000000012 9 7 -0.000000005 -0.000000021 0.000000037 10 7 -0.000000863 -0.000001007 -0.000000045 11 6 0.000000610 0.000001080 0.000000074 12 6 -0.000000227 0.000001434 -0.000000033 13 6 0.000000194 0.000001323 -0.000000018 14 6 0.000000239 0.000000734 -0.000000083 15 6 -0.000000273 0.000000028 -0.000000168 16 6 -0.000000037 -0.000000632 0.000000006 17 6 -0.000000310 -0.000001236 0.000000075 18 6 -0.000001277 -0.000001038 -0.000000069 19 6 -0.000001301 -0.000000183 -0.000000093 20 6 -0.000000885 0.000000042 -0.000000040 21 6 -0.000000010 0.000000408 0.000000101 22 6 0.000000415 0.000000082 0.000000033 23 6 0.000001147 -0.000000468 0.000000055 24 6 0.000000481 -0.000000277 0.000000078 25 6 0.000000229 -0.000000451 0.000000024 26 6 0.000000650 -0.000000710 -0.000000008 27 6 0.000000320 -0.000000867 0.000000057 28 6 -0.000000332 -0.000000779 -0.000000053 29 6 -0.000000741 -0.000000506 -0.000000031 30 6 -0.000000473 -0.000000491 -0.000000046 31 6 -0.000000603 -0.000000920 0.000000046 32 1 0.000000925 0.000000850 0.000000054 33 1 -0.000000682 0.000001790 -0.000000083 34 1 0.000000552 -0.000000698 0.000000056 35 1 -0.000001520 -0.000001416 -0.000000063 36 1 -0.000000385 0.000000798 -0.000000054 37 1 0.000001491 -0.000000787 0.000000123 38 1 0.000001151 -0.000000788 0.000000098 39 1 0.000000659 -0.000001042 0.000000076 40 1 -0.000001295 -0.000000462 -0.000000072 41 1 -0.000000802 -0.000000213 -0.000000047 42 1 -0.000000329 0.000001536 -0.000000056 43 1 0.000000596 0.000001671 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001808 RMS 0.000000699 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 0.000000063 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 26 73 DE= -1.77D-11 DEPred=-1.94D-11 R= 9.14D-01 Trust test= 9.14D-01 RLast= 2.82D-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 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00073 0.00205 0.00306 0.00805 0.01196 Eigenvalues --- 0.01263 0.01548 0.01622 0.01693 0.01814 Eigenvalues --- 0.01865 0.01929 0.01962 0.02006 0.02101 Eigenvalues --- 0.02125 0.02151 0.02155 0.02166 0.02201 Eigenvalues --- 0.02208 0.02221 0.02254 0.02262 0.02391 Eigenvalues --- 0.02485 0.02539 0.02578 0.02624 0.02859 Eigenvalues --- 0.03135 0.03741 0.04634 0.05180 0.05365 Eigenvalues --- 0.05818 0.05832 0.06434 0.06922 0.07328 Eigenvalues --- 0.07715 0.08146 0.09252 0.10307 0.12371 Eigenvalues --- 0.12960 0.14415 0.15682 0.15850 0.15931 Eigenvalues --- 0.15993 0.16002 0.16008 0.16017 0.16125 Eigenvalues --- 0.16303 0.17305 0.18567 0.19969 0.21039 Eigenvalues --- 0.22005 0.22558 0.22914 0.22990 0.23870 Eigenvalues --- 0.24200 0.24370 0.24609 0.24910 0.25004 Eigenvalues --- 0.25547 0.25760 0.25956 0.27276 0.27848 Eigenvalues --- 0.29506 0.30091 0.30939 0.31833 0.32434 Eigenvalues --- 0.33175 0.33796 0.34412 0.34664 0.34869 Eigenvalues --- 0.34985 0.35177 0.35283 0.35318 0.35413 Eigenvalues --- 0.35428 0.35514 0.35615 0.35835 0.36053 Eigenvalues --- 0.36124 0.36391 0.36534 0.40319 0.42077 Eigenvalues --- 0.42364 0.42646 0.44881 0.45822 0.46120 Eigenvalues --- 0.46647 0.47835 0.48335 0.48803 0.50112 Eigenvalues --- 0.50747 0.51209 0.51886 0.52827 0.53676 Eigenvalues --- 0.54239 0.56727 0.57964 0.58661 0.60619 Eigenvalues --- 0.64589 0.68345 1.28527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-8.83802315D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63939 0.36061 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 -0.00000 0.00000 0.00000 3.29372 R2 3.24114 -0.00000 -0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 -0.00000 0.00000 0.00000 2.55325 R5 1.84779 -0.00000 -0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 -0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 0.00000 0.00000 2.56006 R10 2.49694 0.00000 -0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 -0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 0.00000 0.00000 -0.00000 0.00000 2.19126 R16 2.04117 -0.00000 -0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 -0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 -0.00000 -0.00000 0.00000 0.00000 2.95666 R22 2.78150 0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 -0.00000 -0.00000 -0.00000 -0.00000 2.80237 R24 2.78317 -0.00000 -0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 -0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 -0.00000 -0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 -0.00000 -0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54469 R30 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 0.00000 0.00000 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0.00100 -0.00000 -0.00000 0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 -0.00000 -0.00000 -0.00000 0.00191 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 0.000009 0.000004 NO Predicted change in Energy=-5.174527D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675969 5.266854 7.282240 2 9 0 -1.112108 8.030613 3.892225 3 9 0 3.895928 9.710001 3.958771 4 8 0 3.114754 5.646231 4.846706 5 1 0 3.306548 5.419896 3.914988 6 7 0 5.274081 7.430748 0.934988 7 7 0 4.410504 6.014518 2.459426 8 7 0 4.980440 7.078953 3.073783 9 7 0 2.050523 7.512675 8.466843 10 7 0 -0.484174 9.387385 15.401906 11 6 0 4.610233 6.276183 1.179763 12 6 0 5.484026 7.909622 2.148424 13 6 0 4.949459 7.185148 4.522139 14 6 0 3.544684 6.939806 5.041684 15 6 0 2.434316 8.036710 4.932852 16 6 0 1.071793 7.565203 4.585921 17 6 0 0.122050 8.444059 4.215688 18 6 0 0.362447 9.864350 4.399307 19 6 0 1.650033 10.255206 4.347617 20 6 0 2.671531 9.404774 4.441693 21 6 0 3.085505 7.562556 6.293822 22 6 0 2.306316 6.890290 7.353251 23 6 0 1.026406 5.483208 8.854805 24 6 0 1.324886 6.728192 9.334692 25 6 0 0.937755 7.281966 10.646721 26 6 0 0.400389 6.469926 11.652742 27 6 0 0.030958 7.006651 12.875471 28 6 0 0.201112 8.375253 13.112427 29 6 0 0.743923 9.195427 12.117796 30 6 0 1.108013 8.648375 10.897407 31 6 0 -0.177921 8.935554 14.378849 32 1 0 4.264334 5.609171 0.403781 33 1 0 5.980217 8.834831 2.399897 34 1 0 0.846366 6.508843 4.649426 35 1 0 -0.458755 10.489142 4.744731 36 1 0 3.720713 8.340011 6.705881 37 1 0 0.459388 4.694674 9.327259 38 1 0 0.277575 5.404647 11.490596 39 1 0 -0.383056 6.371216 13.650043 40 1 0 0.876394 10.255200 12.304022 41 1 0 1.529312 9.276663 10.121827 42 1 0 5.323226 8.167800 4.797216 43 1 0 5.598906 6.417467 4.951375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186900 0.000000 3 F 5.976222 5.282537 0.000000 4 O 2.854095 4.945975 4.232362 0.000000 5 H 3.744409 5.132337 4.330622 0.977809 0.000000 6 N 7.610287 7.063180 4.029586 4.811314 4.098184 7 N 5.594303 6.051181 4.021121 2.741115 1.921186 8 N 5.649278 6.220502 2.980232 2.945629 2.502400 9 N 2.566571 5.585483 5.343826 4.209703 5.164950 10 N 9.358096 11.606372 12.257027 11.762685 12.730271 11 C 6.846085 6.571200 4.474844 4.009959 3.148695 12 C 6.916762 6.823816 3.006788 4.244657 3.749786 13 C 4.691881 6.152576 2.793241 2.416558 2.486745 14 C 3.363177 4.919027 2.995005 1.377024 1.906903 15 C 3.710366 3.695953 2.425911 2.486927 2.940161 16 C 3.594103 2.338214 3.601279 2.814987 3.169640 17 C 4.681136 1.341161 3.988830 4.145154 4.401932 18 C 5.583333 2.407080 3.564180 5.056470 5.353080 19 C 5.787602 3.575698 2.343607 4.861805 5.129467 20 C 5.116858 4.062777 1.351120 3.806197 4.069388 21 C 2.869497 4.858672 3.274258 2.401521 3.209158 22 C 1.742964 4.996465 4.690430 2.912734 3.870939 23 C 1.715139 5.974087 7.076093 4.522459 5.441034 24 C 2.543880 6.103743 6.663481 4.951392 5.917078 25 C 3.990660 7.098283 7.705506 6.407428 7.375277 26 C 4.709115 8.059094 9.050639 7.373491 8.331936 27 C 6.084175 9.113386 10.087301 8.707560 9.671480 28 C 6.769670 9.319627 9.961057 9.179271 10.147451 29 C 6.299602 8.512441 8.761827 8.431274 9.386572 30 C 4.982639 7.374493 7.552761 7.046337 8.000675 31 C 8.201105 10.566972 11.214903 10.607691 11.575567 32 H 7.357311 6.851186 5.439713 4.589389 3.644414 33 H 7.422553 7.292111 2.745956 4.936084 4.594103 34 H 3.026960 2.593213 4.474846 2.434872 2.788853 35 H 6.186137 2.682908 4.493112 6.019481 6.368927 36 H 3.735969 5.600762 3.074766 3.328689 4.060503 37 H 2.447357 6.567928 8.110732 5.294505 6.158323 38 H 4.436750 8.158563 9.399838 7.228362 8.158722 39 H 6.782928 9.924723 11.107563 9.500475 10.454161 40 H 7.123286 8.925315 8.891459 9.047896 9.983070 41 H 4.915621 6.880238 6.616035 6.597012 7.520510 42 H 5.281413 6.500103 2.262422 3.352329 3.520836 43 H 4.705984 6.982961 3.837470 2.603224 2.706317 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193100 6.625937 6.152855 0.000000 10 N 15.693236 14.242257 13.681135 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821929 15.424069 12 C 1.321297 2.200134 1.341604 7.202009 14.610201 13 C 3.610174 2.432207 1.452574 4.906302 12.358946 14 C 4.482945 2.876431 2.439957 3.780531 11.382290 15 C 4.941090 3.756649 3.294871 3.593189 10.951849 16 C 5.568358 4.251305 4.219066 4.002778 11.078218 17 C 6.191382 5.232395 5.174109 4.760126 11.242279 18 C 6.484449 5.913637 5.553495 4.992476 11.045426 19 C 5.723402 5.400824 4.775232 4.964866 11.291823 20 C 4.792393 4.295025 3.551293 4.490827 11.405483 21 C 5.790021 4.342192 3.767399 2.407426 9.951372 22 C 7.091814 5.398528 5.049789 1.301108 8.877115 23 C 9.195606 7.255018 7.183384 2.306094 7.771034 24 C 9.308317 7.569653 7.258449 1.376635 6.866956 25 C 10.636900 8.983219 8.586845 2.458322 5.391331 26 C 11.812972 10.040193 9.744040 3.736338 4.832209 27 C 13.047810 11.342784 10.980696 4.875521 3.509434 28 C 13.225625 11.695234 11.193603 5.074033 2.595330 29 C 12.193918 10.809538 10.208903 4.227093 3.511473 30 C 10.866855 9.436269 8.869491 2.843551 4.834429 31 C 14.585136 13.101860 12.564242 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575387 16.179214 33 H 2.148496 3.228266 2.129973 7.348362 14.530860 34 H 5.852489 4.212308 4.460744 4.126784 11.210359 35 H 7.532153 6.996753 6.633724 5.386088 10.714005 36 H 6.045074 4.890410 4.045901 2.564178 9.715910 37 H 10.054730 8.032461 8.076549 3.348605 7.733898 38 H 11.852891 9.950632 9.785856 4.090258 5.633898 39 H 13.957021 12.179300 11.879615 5.838732 3.489487 40 H 12.512878 11.286690 10.589100 4.860449 3.493012 41 H 10.091022 8.812222 8.149548 2.474325 5.652045 42 H 3.932234 3.306802 2.067199 4.960437 12.152067 43 H 4.154951 2.790067 2.084566 5.113612 12.451420 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480340 2.538730 0.000000 14 C 4.060816 3.615597 1.517732 0.000000 15 C 4.681853 4.131576 2.686966 1.564596 0.000000 16 C 5.077799 5.052506 3.896768 2.591145 1.482953 17 C 5.836121 5.771481 4.998264 3.828769 2.454960 18 C 6.425270 5.926045 5.313557 4.369467 2.813819 19 C 5.884786 5.003771 4.510203 3.881148 2.424732 20 C 4.918011 3.924881 3.181536 2.682994 1.472789 21 C 5.489367 4.801841 2.599158 1.471907 1.581489 22 C 6.617939 6.182807 3.884371 2.622851 2.681230 23 C 8.507579 8.410316 6.087605 4.796175 4.887157 24 C 8.803447 8.386696 6.042103 4.837582 4.724326 25 C 10.204019 9.658343 7.322134 6.191090 5.954632 26 C 11.289093 10.874196 8.488291 7.335766 7.193650 27 C 12.581452 12.067346 9.695446 8.585975 8.361959 28 C 12.893212 12.179301 9.887174 8.853072 8.485710 29 C 11.962897 11.113517 8.911889 7.937471 7.471511 30 C 10.598370 9.810196 7.585630 6.568567 6.140777 31 C 14.290366 13.516415 11.247608 10.248095 9.841675 32 H 1.080138 3.134247 4.462507 4.878384 5.454758 33 H 3.148375 1.079562 2.878859 4.062263 4.430154 34 H 5.124391 5.452072 4.160404 2.760529 2.221777 35 H 7.493508 6.979354 6.341506 5.358497 3.797325 36 H 5.965619 4.905601 2.759032 2.181997 2.211434 37 H 9.279675 9.333732 7.032238 5.738103 5.863477 38 H 11.218056 10.984453 8.576484 7.390479 7.388051 39 H 13.433162 13.002945 10.602680 9.479150 9.311331 40 H 12.390451 11.395972 9.304450 8.417432 7.853851 41 H 9.922473 9.004650 6.886825 5.943945 5.411283 42 H 4.143976 2.666197 1.086726 2.175073 2.895061 43 H 3.901601 3.177461 1.093325 2.121514 3.554845 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761750 2.373265 1.346595 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640448 3.725285 4.037633 3.619207 2.644905 22 C 3.104460 4.126684 4.620546 4.559299 3.864348 23 C 4.749751 5.577267 6.283845 6.593605 6.128677 24 C 4.828610 5.531294 5.926196 6.116900 5.737507 25 C 6.068896 6.585896 6.784531 7.001872 6.783412 26 C 7.182644 7.699639 8.008487 8.321947 8.109911 27 C 8.373289 8.778740 8.951071 9.268161 9.157087 28 C 8.609041 8.897357 8.840922 9.080501 9.074388 29 C 7.713253 7.962072 7.756807 7.894292 7.917200 30 C 6.403861 6.757162 6.652801 6.765755 6.685281 31 C 9.967000 10.179459 10.037226 10.281465 10.348267 32 H 5.613258 6.302835 7.021075 6.631293 5.766139 33 H 5.521166 6.145561 6.051189 4.955964 3.929525 34 H 1.082010 2.111355 3.399435 3.843462 3.429402 35 H 3.304121 2.190795 1.088143 2.158567 3.326616 36 H 3.480134 4.377471 4.349924 3.676560 2.713126 37 H 5.576313 6.348216 7.142804 7.558702 7.137743 38 H 7.278278 7.885842 8.377502 8.742638 8.450981 39 H 9.257457 9.672583 9.916343 10.283674 10.164974 40 H 8.175778 8.322885 7.931041 7.993929 8.109375 41 H 5.812459 6.128303 5.869769 5.857784 5.795257 42 H 4.299121 5.240870 5.257940 4.248735 2.947539 43 H 4.684614 5.885938 6.293352 5.539527 4.213467 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032154 2.508934 1.400089 27 C 7.277183 5.973752 4.413338 3.780067 2.421860 28 C 7.448059 6.309130 5.212714 4.271647 2.796002 29 C 6.485981 5.518661 4.950503 3.764364 2.421356 30 C 5.126644 4.133744 3.767913 2.485200 1.399609 31 C 8.826253 7.727456 6.624512 5.707399 4.231768 32 H 6.316481 7.332819 9.050959 9.468565 10.898725 33 H 5.016043 6.466413 8.799969 8.614025 9.790196 34 H 2.971210 3.096389 4.332385 4.714744 6.047613 35 H 4.850399 5.234667 6.645133 6.196278 6.860737 36 H 1.085227 2.126334 4.476437 3.904945 4.939083 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288681 4.841544 2.741225 2.737984 2.161548 39 H 8.219744 6.866713 5.076362 4.654756 3.404989 40 H 6.946439 6.154464 5.889950 4.632262 3.404487 41 H 4.473648 3.736780 4.030950 2.675084 2.145756 42 H 2.759265 4.155369 6.491050 6.216742 7.364358 43 H 3.070925 4.102891 6.084190 6.130030 7.410173 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925187 13.244526 13.626103 12.746477 11.371689 33 H 11.060850 12.184974 12.180623 11.044744 9.796980 34 H 7.017609 8.281336 8.690353 7.937555 6.609336 35 H 8.038211 8.858697 8.655767 7.581704 6.610493 36 H 6.244454 7.311360 7.309765 6.235530 4.948755 37 H 2.926239 4.256595 5.285913 5.303285 4.303236 38 H 1.084525 2.131928 3.385364 3.870513 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609027 9.727002 9.768410 8.695799 7.430431 43 H 8.481489 9.702602 9.978572 9.090958 7.778198 31 32 33 34 35 31 C 0.000000 32 H 15.036655 0.000000 33 H 13.469525 4.163366 0.000000 34 H 10.079671 5.524257 6.068527 0.000000 35 H 9.762620 8.060119 7.049493 4.189892 0.000000 36 H 8.627193 6.889810 4.887914 3.980459 5.092428 37 H 6.626447 9.743838 9.777975 5.032204 7.444354 38 H 4.584407 11.783614 11.266193 6.953013 8.479444 39 H 2.673774 14.058535 13.157752 9.085237 9.811607 40 H 2.675435 13.216636 11.232015 8.522261 7.679859 41 H 4.599264 10.741102 8.923788 6.170447 5.859666 42 H 11.075187 5.193275 2.573656 4.776636 6.230785 43 H 11.339743 4.807810 3.535404 4.762999 7.301815 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585215 2.284107 0.000000 39 H 8.302918 4.712427 2.456400 0.000000 40 H 6.564852 6.320954 4.954605 4.299223 0.000000 41 H 4.165122 4.771865 4.293353 4.954500 2.479074 42 H 2.498141 7.499387 8.825812 10.684658 8.971270 43 H 3.209685 6.966421 8.491395 10.557123 9.544199 41 42 43 41 H 0.000000 42 H 6.631354 0.000000 43 H 7.174272 1.778603 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): 0.3240880 0.0641935 0.0618321 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 2862.2137204240 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 = 2862.1796281984 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000008 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2293. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1800 1307. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2293. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2285 1520. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001194 -0.000000188 0.000000099 2 9 -0.000000249 -0.000001774 0.000000006 3 9 -0.000001128 0.000000712 -0.000000114 4 8 0.000001001 0.000000327 0.000000048 5 1 0.000001043 0.000000545 0.000000075 6 7 0.000000257 0.000001195 0.000000043 7 7 0.000000523 0.000001024 0.000000089 8 7 0.000000230 0.000001198 -0.000000124 9 7 0.000000098 0.000000042 0.000000003 10 7 -0.000000799 -0.000001046 0.000000031 11 6 0.000000597 0.000001159 -0.000000028 12 6 -0.000000277 0.000001659 -0.000000121 13 6 0.000000198 0.000001327 0.000000017 14 6 0.000000340 0.000000659 0.000000030 15 6 -0.000000282 -0.000000004 0.000000140 16 6 -0.000000002 -0.000000655 -0.000000029 17 6 -0.000000445 -0.000001209 -0.000000042 18 6 -0.000001219 -0.000000848 -0.000000052 19 6 -0.000001506 -0.000000564 -0.000000068 20 6 -0.000000807 0.000000294 -0.000000128 21 6 -0.000000010 0.000000537 -0.000000056 22 6 0.000000318 0.000000073 -0.000000016 23 6 0.000001031 -0.000000573 0.000000158 24 6 0.000000464 -0.000000380 0.000000024 25 6 0.000000174 -0.000000524 0.000000006 26 6 0.000000593 -0.000000776 0.000000141 27 6 0.000000381 -0.000000905 0.000000040 28 6 -0.000000336 -0.000000727 0.000000088 29 6 -0.000000763 -0.000000537 -0.000000046 30 6 -0.000000515 -0.000000266 0.000000001 31 6 -0.000000570 -0.000000954 -0.000000237 32 1 0.000000945 0.000000839 0.000000102 33 1 -0.000000662 0.000001742 -0.000000096 34 1 0.000000531 -0.000000737 0.000000051 35 1 -0.000001492 -0.000001448 -0.000000064 36 1 -0.000000376 0.000000750 -0.000000047 37 1 0.000001529 -0.000000757 0.000000117 38 1 0.000001183 -0.000000764 0.000000110 39 1 0.000000738 -0.000001051 0.000000051 40 1 -0.000001302 -0.000000477 -0.000000106 41 1 -0.000000854 -0.000000209 -0.000000037 42 1 -0.000000317 0.000001555 -0.000000074 43 1 0.000000542 0.000001736 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001774 RMS 0.000000701 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 0.000000066 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 26 74 DE= 4.50D-11 DEPred=-5.17D-12 R=-8.70D+00 Trust test=-8.70D+00 RLast= 4.02D-05 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= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00090 0.00211 0.00268 0.00776 0.01138 Eigenvalues --- 0.01259 0.01534 0.01582 0.01627 0.01812 Eigenvalues --- 0.01854 0.01930 0.01962 0.02008 0.02100 Eigenvalues --- 0.02126 0.02146 0.02155 0.02165 0.02200 Eigenvalues --- 0.02209 0.02223 0.02250 0.02253 0.02390 Eigenvalues --- 0.02478 0.02529 0.02571 0.02624 0.02719 Eigenvalues --- 0.03125 0.03637 0.04203 0.05266 0.05398 Eigenvalues --- 0.05783 0.05940 0.06452 0.06921 0.07200 Eigenvalues --- 0.07722 0.08105 0.09244 0.10337 0.12450 Eigenvalues --- 0.12788 0.14272 0.15623 0.15848 0.15928 Eigenvalues --- 0.15992 0.16003 0.16008 0.16021 0.16134 Eigenvalues --- 0.16281 0.17283 0.18460 0.19673 0.21105 Eigenvalues --- 0.22004 0.22533 0.22919 0.22950 0.23850 Eigenvalues --- 0.24162 0.24363 0.24550 0.24915 0.25002 Eigenvalues --- 0.25497 0.25798 0.25979 0.27122 0.27809 Eigenvalues --- 0.29504 0.30069 0.30916 0.31602 0.32451 Eigenvalues --- 0.33153 0.33811 0.34388 0.34609 0.34907 Eigenvalues --- 0.34998 0.35179 0.35277 0.35317 0.35415 Eigenvalues --- 0.35427 0.35506 0.35608 0.35833 0.36043 Eigenvalues --- 0.36113 0.36424 0.36584 0.40174 0.42046 Eigenvalues --- 0.42347 0.42622 0.44508 0.45827 0.46204 Eigenvalues --- 0.46644 0.47778 0.48285 0.48675 0.50107 Eigenvalues --- 0.50682 0.51156 0.51648 0.52818 0.53638 Eigenvalues --- 0.54138 0.56711 0.57795 0.58595 0.60538 Eigenvalues --- 0.64621 0.68169 1.28527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.06096786D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40568 0.59432 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 -0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 -0.00000 -0.00000 0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 -0.00000 -0.00000 -0.00000 2.55324 R5 1.84779 -0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 -0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 -0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 -0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86810 0.00000 -0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 -0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.95666 -0.00000 -0.00000 -0.00000 -0.00000 2.95665 R22 2.78150 -0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80237 0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 -0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 -0.00000 -0.00000 0.00000 -0.00000 2.98858 R26 2.54340 -0.00000 0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54469 -0.00000 -0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 -0.00000 -0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 0.00000 -0.00000 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0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 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 0.000016 0.000004 NO Predicted change in Energy=-9.101553D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675989 5.266846 7.282247 2 9 0 -1.112117 8.030608 3.892262 3 9 0 3.895916 9.709993 3.958744 4 8 0 3.114760 5.646227 4.846705 5 1 0 3.306541 5.419900 3.914983 6 7 0 5.274099 7.430749 0.934983 7 7 0 4.410481 6.014537 2.459415 8 7 0 4.980437 7.078957 3.073777 9 7 0 2.050525 7.512674 8.466841 10 7 0 -0.484191 9.387396 15.401893 11 6 0 4.610223 6.276199 1.179753 12 6 0 5.484048 7.909616 2.148422 13 6 0 4.949460 7.185149 4.522133 14 6 0 3.544687 6.939804 5.041681 15 6 0 2.434318 8.036704 4.932853 16 6 0 1.071792 7.565197 4.585932 17 6 0 0.122044 8.444053 4.215714 18 6 0 0.362442 9.864344 4.399336 19 6 0 1.650027 10.255198 4.347630 20 6 0 2.671528 9.404769 4.441690 21 6 0 3.085512 7.562553 6.293821 22 6 0 2.306325 6.890286 7.353252 23 6 0 1.026422 5.483201 8.854810 24 6 0 1.324892 6.728189 9.334692 25 6 0 0.937755 7.281966 10.646718 26 6 0 0.400376 6.469930 11.652735 27 6 0 0.030941 7.006658 12.875462 28 6 0 0.201103 8.375259 13.112419 29 6 0 0.743926 9.195429 12.117791 30 6 0 1.108021 8.648375 10.897405 31 6 0 -0.177935 8.935563 14.378838 32 1 0 4.264312 5.609196 0.403769 33 1 0 5.980258 8.834814 2.399899 34 1 0 0.846367 6.508837 4.649436 35 1 0 -0.458755 10.489134 4.744774 36 1 0 3.720720 8.340008 6.705879 37 1 0 0.459410 4.694665 9.327265 38 1 0 0.277556 5.404652 11.490589 39 1 0 -0.383082 6.371227 13.650031 40 1 0 0.876403 10.255201 12.304017 41 1 0 1.529328 9.276659 10.121828 42 1 0 5.323224 8.167803 4.797210 43 1 0 5.598910 6.417471 4.951367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186898 0.000000 3 F 5.976228 5.282532 0.000000 4 O 2.854095 4.945981 4.232360 0.000000 5 H 3.744408 5.132334 4.330609 0.977809 0.000000 6 N 7.610298 7.063221 4.029575 4.811323 4.098194 7 N 5.594300 6.051172 4.021089 2.741112 1.921186 8 N 5.649279 6.220513 2.980219 2.945631 2.502405 9 N 2.566571 5.585457 5.343838 4.209704 5.164949 10 N 9.358096 11.606324 12.257041 11.762686 12.730270 11 C 6.846090 6.571213 4.474815 4.009963 3.148700 12 C 6.916770 6.823857 3.006791 4.244666 3.749795 13 C 4.691879 6.152581 2.793241 2.416558 2.486749 14 C 3.363176 4.919029 2.995006 1.377024 1.906901 15 C 3.710368 3.695953 2.425912 2.486927 2.940153 16 C 3.594104 2.338214 3.601276 2.814989 3.169633 17 C 4.681134 1.341161 3.988827 4.145157 4.401927 18 C 5.583330 2.407081 3.564180 5.056472 5.353074 19 C 5.787600 3.575696 2.343607 4.861804 5.129458 20 C 5.116861 4.062777 1.351119 3.806196 4.069379 21 C 2.869497 4.858667 3.274269 2.401522 3.209157 22 C 1.742964 4.996452 4.690440 2.912736 3.870938 23 C 1.715139 5.974070 7.076102 4.522459 5.441033 24 C 2.543880 6.103716 6.663492 4.951393 5.917077 25 C 3.990660 7.098248 7.705519 6.407429 7.375277 26 C 4.709116 8.059050 9.050651 7.373494 8.331937 27 C 6.084175 9.113338 10.087314 8.707563 9.671481 28 C 6.769670 9.319583 9.961070 9.179273 10.147450 29 C 6.299603 8.512405 8.761841 8.431274 9.386569 30 C 4.982639 7.374461 7.552774 7.046337 8.000673 31 C 8.201105 10.566925 11.214916 10.607692 11.575566 32 H 7.357315 6.851191 5.439678 4.589392 3.644418 33 H 7.422564 7.292166 2.745983 4.936094 4.594114 34 H 3.026964 2.593214 4.474841 2.434875 2.788846 35 H 6.186129 2.682911 4.493112 6.019481 6.368920 36 H 3.735967 5.600758 3.074785 3.328690 4.060503 37 H 2.447357 6.567913 8.110740 5.294505 6.158322 38 H 4.436750 8.158518 9.399850 7.228367 8.158725 39 H 6.782928 9.924671 11.107575 9.500478 10.454162 40 H 7.123286 8.925282 8.891473 9.047895 9.983067 41 H 4.915621 6.880216 6.616049 6.597011 7.520506 42 H 5.281409 6.500105 2.262429 3.352329 3.520839 43 H 4.705980 6.982966 3.837472 2.603224 2.706326 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193108 6.625932 6.152856 0.000000 10 N 15.693242 14.242251 13.681136 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821929 15.424067 12 C 1.321297 2.200134 1.341603 7.202018 14.610209 13 C 3.610174 2.432208 1.452574 4.906303 12.358949 14 C 4.482952 2.876424 2.439957 3.780532 11.382291 15 C 4.941103 3.756631 3.294870 3.593184 10.951843 16 C 5.568383 4.251290 4.219070 4.002765 11.078199 17 C 6.191417 5.232382 5.174117 4.760104 11.242242 18 C 6.484482 5.913622 5.553500 4.992451 11.045384 19 C 5.723423 5.400803 4.775232 4.964850 11.291797 20 C 4.792403 4.295002 3.551288 4.490825 11.405477 21 C 5.790029 4.342185 3.767399 2.407426 9.951372 22 C 7.091823 5.398522 5.049790 1.301108 8.877114 23 C 9.195616 7.255015 7.183385 2.306094 7.771035 24 C 9.308326 7.569649 7.258451 1.376635 6.866956 25 C 10.636908 8.983214 8.586847 2.458322 5.391331 26 C 11.812982 10.040192 9.744044 3.736339 4.832209 27 C 13.047819 11.342782 10.980700 4.875522 3.509434 28 C 13.225632 11.695228 11.193604 5.074033 2.595330 29 C 12.193923 10.809529 10.208902 4.227092 3.511473 30 C 10.866861 9.436261 8.869489 2.843549 4.834429 31 C 14.585142 13.101855 12.564243 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575384 16.179209 33 H 2.148496 3.228266 2.129973 7.348377 14.530874 34 H 5.852512 4.212296 4.460749 4.126775 11.210344 35 H 7.532187 6.996738 6.633728 5.386055 10.713947 36 H 6.045079 4.890403 4.045900 2.564180 9.715912 37 H 10.054740 8.032459 8.076550 3.348605 7.733900 38 H 11.852904 9.950635 9.785863 4.090260 5.633898 39 H 13.957032 12.179301 11.879621 5.838734 3.489487 40 H 12.512881 11.286680 10.589097 4.860447 3.493012 41 H 10.091026 8.812210 8.149544 2.474322 5.652045 42 H 3.932233 3.306801 2.067198 4.960438 12.152069 43 H 4.154946 2.790079 2.084567 5.113616 12.451428 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615606 1.517732 0.000000 15 C 4.681848 4.131593 2.686964 1.564594 0.000000 16 C 5.077801 5.052533 3.896770 2.591145 1.482954 17 C 5.836128 5.771517 4.998267 3.828769 2.454961 18 C 6.425274 5.926080 5.313558 4.369465 2.813819 19 C 5.884781 5.003798 4.510200 3.881145 2.424730 20 C 4.917999 3.924899 3.181533 2.682992 1.472790 21 C 5.489366 4.801850 2.599156 1.471908 1.581489 22 C 6.617940 6.182816 3.884371 2.622852 2.681229 23 C 8.507583 8.410325 6.087605 4.796175 4.887156 24 C 8.803449 8.386705 6.042104 4.837583 4.724322 25 C 10.204019 9.658352 7.322137 6.191091 5.954627 26 C 11.289096 10.874207 8.488297 7.335769 7.193644 27 C 12.581454 12.067357 9.695452 8.585977 8.361953 28 C 12.893212 12.179309 9.887177 8.853073 8.485704 29 C 11.962894 11.113523 8.911889 7.937471 7.471506 30 C 10.598367 9.810203 7.585629 6.568566 6.140772 31 C 14.290364 13.516423 11.247611 10.248096 9.841669 32 H 1.080138 3.134247 4.462508 4.878382 5.454748 33 H 3.148375 1.079563 2.878857 4.062276 4.430184 34 H 5.124395 5.452095 4.160406 2.760529 2.221777 35 H 7.493513 6.979389 6.341504 5.358493 3.797323 36 H 5.965617 4.905607 2.759030 2.181998 2.211435 37 H 9.279679 9.333740 7.032237 5.738102 5.863476 38 H 11.218063 10.984466 8.576493 7.390484 7.388046 39 H 13.433166 13.002957 10.602688 9.479153 9.311324 40 H 12.390445 11.395977 9.304447 8.417430 7.853846 41 H 9.922468 9.004655 6.886820 5.943942 5.411280 42 H 4.143975 2.666196 1.086727 2.175073 2.895058 43 H 3.901606 3.177451 1.093325 2.121514 3.554842 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761748 2.373263 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332495 0.000000 21 C 2.640447 3.725280 4.037626 3.619201 2.644907 22 C 3.104454 4.126672 4.620533 4.559290 3.864348 23 C 4.749745 5.577254 6.283831 6.593596 6.128678 24 C 4.828598 5.531272 5.926172 6.116885 5.737506 25 C 6.068881 6.585868 6.784500 7.001853 6.783409 26 C 7.182626 7.699605 8.008451 8.321925 8.109906 27 C 8.373269 8.778704 8.951032 9.268137 9.157081 28 C 8.609023 8.897323 8.840883 9.080478 9.074383 29 C 7.713239 7.962043 7.756773 7.894272 7.917197 30 C 6.403849 6.757137 6.652771 6.765737 6.685278 31 C 9.966982 10.179424 10.037186 10.281440 10.348261 32 H 5.613253 6.302835 7.021071 6.631279 5.766120 33 H 5.521205 6.145612 6.051243 4.956012 3.929562 34 H 1.082010 2.111355 3.399436 3.843460 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480133 4.377467 4.349916 3.676555 2.713129 37 H 5.576308 6.348204 7.142792 7.558695 7.137744 38 H 7.278259 7.885807 8.377466 8.742616 8.450977 39 H 9.257436 9.672544 9.916302 10.283649 10.164968 40 H 8.175766 8.322858 7.931009 7.993910 8.109371 41 H 5.812451 6.128284 5.869745 5.857769 5.795256 42 H 4.299122 5.240870 5.257938 4.248731 2.947536 43 H 4.684615 5.885940 6.293352 5.539524 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092761 4.721747 3.032154 2.508934 1.400089 27 C 7.277184 5.973752 4.413337 3.780067 2.421860 28 C 7.448059 6.309129 5.212714 4.271647 2.796002 29 C 6.485980 5.518660 4.950504 3.764364 2.421356 30 C 5.126642 4.133743 3.767914 2.485200 1.399609 31 C 8.826253 7.727456 6.624513 5.707399 4.231768 32 H 6.316478 7.332818 9.050961 9.468565 10.898723 33 H 5.016058 6.466427 8.799982 8.614038 9.790210 34 H 2.971210 3.096386 4.332380 4.714735 6.047601 35 H 4.850387 5.234648 6.645112 6.196245 6.860693 36 H 1.085227 2.126334 4.476437 3.904947 4.939085 37 H 4.931833 3.482611 1.080050 2.210054 2.943451 38 H 6.288684 4.841547 2.741223 2.737984 2.161548 39 H 8.219746 6.866714 5.076361 4.654756 3.404989 40 H 6.946436 6.154463 5.889951 4.632262 3.404487 41 H 4.473645 3.736779 4.030952 2.675085 2.145756 42 H 2.759263 4.155368 6.491049 6.216743 7.364360 43 H 3.070923 4.102892 6.084190 6.130034 7.410179 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925188 13.244526 13.626099 12.746470 11.371683 33 H 11.060865 12.184989 12.180637 11.044757 9.796993 34 H 7.017594 8.281319 8.690339 7.937544 6.609327 35 H 8.038161 8.858642 8.655713 7.581656 6.610450 36 H 6.244458 7.311364 7.309768 6.235530 4.948755 37 H 2.926237 4.256594 5.285914 5.303288 4.303238 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609032 9.727007 9.768412 8.695798 7.430429 43 H 8.481500 9.702613 9.978579 9.090960 7.778200 31 32 33 34 35 31 C 0.000000 32 H 15.036650 0.000000 33 H 13.469539 4.163366 0.000000 34 H 10.079656 5.524255 6.068561 0.000000 35 H 9.762563 8.060117 7.049547 4.189893 0.000000 36 H 8.627195 6.889806 4.887925 3.980459 5.092415 37 H 6.626448 9.743841 9.777986 5.032201 7.444336 38 H 4.584407 11.783618 11.266209 6.952996 8.479395 39 H 2.673774 14.058536 13.157767 9.085219 9.811549 40 H 2.675435 13.216626 11.232026 8.522252 7.679813 41 H 4.599264 10.741094 8.923799 6.170442 5.859631 42 H 11.075189 5.193273 2.573654 4.776637 6.230779 43 H 11.339751 4.807817 3.535387 4.763001 7.301810 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585222 2.284102 0.000000 39 H 8.302924 4.712426 2.456400 0.000000 40 H 6.564850 6.320958 4.954605 4.299223 0.000000 41 H 4.165119 4.771869 4.293353 4.954500 2.479074 42 H 2.498138 7.499386 8.825820 10.684665 8.971266 43 H 3.209683 6.966420 8.491410 10.557137 9.544198 41 42 43 41 H 0.000000 42 H 6.631347 0.000000 43 H 7.174268 1.778603 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): 0.3240887 0.0641935 0.0618321 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 2862.2142410715 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 = 2862.1801488309 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000026 -0.000020 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 580. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1800 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1800 1307. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001126 -0.000000222 0.000000063 2 9 -0.000000259 -0.000001792 -0.000000013 3 9 -0.000001104 0.000000796 0.000000017 4 8 0.000000943 0.000000427 0.000000038 5 1 0.000001088 0.000000457 0.000000091 6 7 -0.000000134 0.000001512 -0.000000118 7 7 0.000001055 0.000000921 0.000000058 8 7 0.000000272 0.000001300 -0.000000029 9 7 0.000000130 -0.000000031 0.000000106 10 7 -0.000000779 -0.000001082 -0.000000059 11 6 0.000000632 0.000000919 0.000000078 12 6 -0.000000386 0.000001555 0.000000036 13 6 0.000000186 0.000001346 -0.000000144 14 6 0.000000389 0.000000608 0.000000052 15 6 -0.000000370 0.000000172 -0.000000042 16 6 0.000000083 -0.000000662 0.000000101 17 6 -0.000000483 -0.000001115 -0.000000037 18 6 -0.000001286 -0.000001114 -0.000000093 19 6 -0.000001226 -0.000000291 -0.000000125 20 6 -0.000001016 0.000000055 -0.000000062 21 6 -0.000000022 0.000000440 -0.000000053 22 6 0.000000366 0.000000089 0.000000012 23 6 0.000001040 -0.000000495 0.000000096 24 6 0.000000493 -0.000000329 0.000000047 25 6 0.000000182 -0.000000521 0.000000023 26 6 0.000000678 -0.000000727 0.000000009 27 6 0.000000388 -0.000001069 0.000000031 28 6 -0.000000289 -0.000000830 -0.000000087 29 6 -0.000000711 -0.000000413 -0.000000221 30 6 -0.000000538 -0.000000413 -0.000000064 31 6 -0.000000719 -0.000000757 0.000000238 32 1 0.000000976 0.000000809 0.000000045 33 1 -0.000000739 0.000001808 -0.000000101 34 1 0.000000517 -0.000000728 0.000000065 35 1 -0.000001529 -0.000001401 -0.000000129 36 1 -0.000000409 0.000000789 -0.000000052 37 1 0.000001512 -0.000000759 0.000000119 38 1 0.000001207 -0.000000774 0.000000132 39 1 0.000000733 -0.000001059 0.000000124 40 1 -0.000001335 -0.000000425 -0.000000071 41 1 -0.000000876 -0.000000197 -0.000000048 42 1 -0.000000324 0.000001504 -0.000000054 43 1 0.000000536 0.000001698 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001808 RMS 0.000000708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000434 RMS 0.000000100 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 22 26 75 DE= -3.09D-11 DEPred=-9.10D-12 R= 3.40D+00 Trust test= 3.40D+00 RLast= 9.16D-05 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 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00056 0.00224 0.00473 0.00775 0.01215 Eigenvalues --- 0.01262 0.01541 0.01609 0.01671 0.01815 Eigenvalues --- 0.01872 0.01928 0.01962 0.02012 0.02100 Eigenvalues --- 0.02126 0.02154 0.02161 0.02177 0.02203 Eigenvalues --- 0.02210 0.02227 0.02254 0.02271 0.02398 Eigenvalues --- 0.02479 0.02530 0.02559 0.02617 0.02813 Eigenvalues --- 0.03149 0.03747 0.04287 0.05121 0.05435 Eigenvalues --- 0.05816 0.06117 0.06499 0.06947 0.07477 Eigenvalues --- 0.07883 0.08093 0.09248 0.09844 0.11946 Eigenvalues --- 0.12941 0.14635 0.15602 0.15849 0.15875 Eigenvalues --- 0.15995 0.16003 0.16009 0.16021 0.16126 Eigenvalues --- 0.16332 0.17190 0.18604 0.19922 0.21095 Eigenvalues --- 0.21943 0.22565 0.22690 0.22993 0.23671 Eigenvalues --- 0.24191 0.24400 0.24533 0.24935 0.25006 Eigenvalues --- 0.25325 0.25701 0.25923 0.26860 0.27316 Eigenvalues --- 0.28670 0.30095 0.30560 0.31562 0.32521 Eigenvalues --- 0.32606 0.33256 0.34395 0.34664 0.34874 Eigenvalues --- 0.34980 0.35166 0.35279 0.35314 0.35413 Eigenvalues --- 0.35430 0.35506 0.35610 0.35840 0.35931 Eigenvalues --- 0.36071 0.36384 0.36594 0.40410 0.42338 Eigenvalues --- 0.42473 0.42770 0.43954 0.45828 0.46172 Eigenvalues --- 0.46648 0.47900 0.48442 0.48719 0.49884 Eigenvalues --- 0.50519 0.51116 0.51892 0.52822 0.53679 Eigenvalues --- 0.54274 0.56587 0.57400 0.58571 0.60208 Eigenvalues --- 0.64605 0.68621 1.28495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.88682454D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.63546272D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00011719 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24115 R3 2.53443 -0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55324 -0.00000 0.00000 -0.00000 -0.00000 2.55324 R5 1.84779 -0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 -0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 -0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 -0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 -0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 -0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 0.00000 0.00000 -0.00000 -0.00000 2.04116 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 -0.00000 0.00000 -0.00000 -0.00000 2.05361 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95665 -0.00000 0.00000 0.00001 0.00001 2.95666 R22 2.78150 -0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 -0.00000 0.00000 -0.00000 -0.00000 2.80237 R24 2.78317 -0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 0.00000 0.00000 -0.00001 -0.00001 2.98857 R26 2.54340 0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 -0.00000 0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 0.00000 0.00000 0.00000 0.00000 2.79109 R33 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 -0.00000 0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 -0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04945 R41 2.64438 0.00000 0.00000 0.00000 0.00000 2.64439 R42 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 0.00000 0.00000 0.00000 0.00000 2.64334 R44 2.71321 0.00000 0.00000 -0.00000 -0.00000 2.71320 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 -0.00000 0.00000 0.00000 0.00000 1.55292 A2 1.86619 0.00000 0.00000 -0.00001 -0.00001 1.86619 A3 1.79354 -0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 0.00000 0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95044 A9 2.00206 -0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15755 A11 2.12359 0.00000 0.00000 -0.00000 -0.00000 2.12358 A12 1.92772 0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 -0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 -0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90441 -0.00000 0.00000 0.00001 0.00001 1.90441 A18 1.95828 -0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 -0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01216 0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11732 -0.00000 0.00000 -0.00000 -0.00000 2.11732 A25 2.10779 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0.00000 -0.00009 -0.00009 1.24507 D78 -1.91112 -0.00000 0.00000 -0.00009 -0.00009 -1.91121 D79 -2.69728 0.00000 0.00000 -0.00008 -0.00008 -2.69736 D80 0.42963 -0.00000 0.00000 -0.00008 -0.00008 0.42955 D81 0.00920 0.00000 0.00000 0.00001 0.00001 0.00921 D82 3.13985 0.00000 0.00000 0.00001 0.00001 3.13986 D83 -3.12008 -0.00000 0.00000 0.00001 0.00001 -3.12007 D84 0.01057 0.00000 0.00000 0.00001 0.00001 0.01058 D85 -2.95259 0.00000 0.00000 0.00012 0.00012 -2.95247 D86 0.18973 0.00000 0.00000 0.00011 0.00011 0.18984 D87 0.20040 0.00000 0.00000 0.00012 0.00012 0.20052 D88 -2.94047 0.00000 0.00000 0.00011 0.00011 -2.94036 D89 -3.13180 -0.00000 0.00000 -0.00000 -0.00000 -3.13180 D90 0.02285 -0.00000 0.00000 0.00001 0.00001 0.02286 D91 0.00907 -0.00000 0.00000 0.00000 0.00000 0.00908 D92 -3.11946 0.00000 0.00000 0.00001 0.00001 -3.11945 D93 3.13372 0.00000 0.00000 0.00000 0.00000 3.13372 D94 -0.00710 0.00000 0.00000 0.00000 0.00000 -0.00710 D95 -0.00717 0.00000 0.00000 -0.00000 -0.00000 -0.00717 D96 3.13519 0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12397 -0.00000 0.00000 -0.00001 -0.00001 3.12396 D100 -0.01126 -0.00000 0.00000 -0.00000 -0.00000 -0.01127 D101 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13371 -0.00000 0.00000 -0.00001 -0.00001 3.13370 D104 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14137 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00192 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000563 0.000006 NO RMS Displacement 0.000117 0.000004 NO Predicted change in Energy=-8.403929D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675778 5.266926 7.282192 2 9 0 -1.112075 8.030555 3.891964 3 9 0 3.895936 9.709995 3.958788 4 8 0 3.114738 5.646236 4.846729 5 1 0 3.306520 5.419918 3.915004 6 7 0 5.274190 7.430738 0.935055 7 7 0 4.410503 6.014548 2.459467 8 7 0 4.980456 7.078962 3.073840 9 7 0 2.050472 7.512693 8.466852 10 7 0 -0.483959 9.387306 15.402035 11 6 0 4.610288 6.276201 1.179809 12 6 0 5.484102 7.909613 2.148497 13 6 0 4.949442 7.185161 4.522197 14 6 0 3.544656 6.939816 5.041707 15 6 0 2.434282 8.036713 4.932826 16 6 0 1.071784 7.565187 4.585822 17 6 0 0.122055 8.444024 4.215504 18 6 0 0.362423 9.864321 4.399109 19 6 0 1.650009 10.255180 4.347489 20 6 0 2.671515 9.404769 4.441647 21 6 0 3.085424 7.562582 6.293817 22 6 0 2.306215 6.890324 7.353238 23 6 0 1.026245 5.483270 8.854773 24 6 0 1.324808 6.728222 9.334690 25 6 0 0.937735 7.281976 10.646745 26 6 0 0.400454 6.469910 11.652790 27 6 0 0.031082 7.006612 12.875546 28 6 0 0.201210 8.375219 13.112503 29 6 0 0.743938 9.195419 12.117846 30 6 0 1.107971 8.648389 10.897432 31 6 0 -0.177759 8.935498 14.378952 32 1 0 4.264394 5.609197 0.403820 33 1 0 5.980317 8.834804 2.399984 34 1 0 0.846360 6.508828 4.649336 35 1 0 -0.458803 10.489111 4.744476 36 1 0 3.720620 8.340039 6.705890 37 1 0 0.459187 4.694757 9.327212 38 1 0 0.277671 5.404628 11.490643 39 1 0 -0.382862 6.371158 13.650139 40 1 0 0.876389 10.255194 12.304073 41 1 0 1.529206 9.276695 10.121834 42 1 0 5.323198 8.167816 4.797275 43 1 0 5.598880 6.417487 4.951456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186850 0.000000 3 F 5.976201 5.282533 0.000000 4 O 2.854114 4.945959 4.232357 0.000000 5 H 3.744420 5.132244 4.330599 0.977809 0.000000 6 N 7.610309 7.063107 4.029585 4.811328 4.098197 7 N 5.594313 6.051049 4.021078 2.741109 1.921185 8 N 5.649300 6.220433 2.980210 2.945631 2.502408 9 N 2.566570 5.585649 5.343829 4.209705 5.164947 10 N 9.358089 11.606766 12.257059 11.762683 12.730270 11 C 6.846098 6.571072 4.474814 4.009966 3.148702 12 C 6.916788 6.823772 3.006792 4.244670 3.749799 13 C 4.691916 6.152550 2.793222 2.416557 2.486757 14 C 3.363189 4.919020 2.994996 1.377024 1.906897 15 C 3.710333 3.695954 2.425913 2.486929 2.940132 16 C 3.594054 2.338214 3.601278 2.814979 3.169577 17 C 4.681088 1.341160 3.988830 4.145143 4.401855 18 C 5.583288 2.407081 3.564185 5.056466 5.353016 19 C 5.787557 3.575691 2.343609 4.861794 5.129408 20 C 5.116829 4.062778 1.351119 3.806194 4.069351 21 C 2.869499 4.858692 3.274243 2.401522 3.209150 22 C 1.742962 4.996523 4.690421 2.912740 3.870937 23 C 1.715140 5.974156 7.076086 4.522475 5.441046 24 C 2.543877 6.103911 6.663482 4.951398 5.917080 25 C 3.990657 7.098532 7.705517 6.407431 7.375279 26 C 4.709113 8.059391 9.050647 7.373483 8.331929 27 C 6.084171 9.113726 10.087316 8.707552 9.671473 28 C 6.769664 9.319970 9.961080 9.179271 10.147450 29 C 6.299597 8.512744 8.761855 8.431283 9.386578 30 C 4.982635 7.374747 7.552783 7.046350 8.000684 31 C 8.201098 10.567345 11.214930 10.607689 11.575565 32 H 7.357315 6.851025 5.439678 4.589392 3.644415 33 H 7.422585 7.292109 2.745993 4.936099 4.594119 34 H 3.026911 2.593209 4.474845 2.434865 2.788790 35 H 6.186085 2.682916 4.493115 6.019476 6.368861 36 H 3.735977 5.600794 3.074749 3.328686 4.060496 37 H 2.447361 6.567977 8.110723 5.294524 6.158340 38 H 4.436747 8.158848 9.399833 7.228341 8.158705 39 H 6.782925 9.925085 11.107575 9.500460 10.454150 40 H 7.123280 8.925614 8.891496 9.047911 9.983081 41 H 4.915617 6.880444 6.616063 6.597036 7.520526 42 H 5.281444 6.500090 2.262400 3.352329 3.520843 43 H 4.706045 6.982939 3.837449 2.603221 2.706343 6 7 8 9 10 6 N 0.000000 7 N 2.252861 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193109 6.625923 6.152845 0.000000 10 N 15.693245 14.242237 13.681106 7.618023 0.000000 11 C 1.354115 1.321325 2.090168 7.821928 15.424073 12 C 1.321296 2.200134 1.341604 7.202012 14.610188 13 C 3.610174 2.432210 1.452576 4.906282 12.358890 14 C 4.482954 2.876417 2.439955 3.780528 11.382282 15 C 4.941099 3.756608 3.294863 3.593222 10.951920 16 C 5.568338 4.251224 4.219031 4.002871 11.078399 17 C 6.191331 5.232284 5.174055 4.760266 11.242576 18 C 6.484400 5.913536 5.553449 4.992614 11.045736 19 C 5.723361 5.400733 4.775188 4.964953 11.292033 20 C 4.792379 4.294964 3.551265 4.490871 11.405588 21 C 5.790027 4.342175 3.767398 2.407425 9.951369 22 C 7.091826 5.398519 5.049791 1.301108 8.877112 23 C 9.195629 7.255025 7.183397 2.306096 7.771026 24 C 9.308330 7.569646 7.258445 1.376636 6.866952 25 C 10.636912 8.983207 8.586833 2.458322 5.391327 26 C 11.812973 10.040171 9.744011 3.736330 4.832207 27 C 13.047811 11.342760 10.980663 4.875514 3.509432 28 C 13.225634 11.695216 11.193579 5.074031 2.595329 29 C 12.193937 10.809529 10.208894 4.227098 3.511473 30 C 10.866876 9.436264 8.869489 2.843560 4.834427 31 C 14.585143 13.101840 12.564213 6.476289 1.159563 32 H 2.149399 2.100319 3.130808 8.575385 16.179227 33 H 2.148495 3.228266 2.129974 7.348371 14.530845 34 H 5.852476 4.212238 4.460716 4.126870 11.210527 35 H 7.532101 6.996651 6.633678 5.386242 10.714391 36 H 6.045076 4.890394 4.045898 2.564153 9.715873 37 H 10.054757 8.032475 8.076568 3.348607 7.733887 38 H 11.852880 9.950600 9.785814 4.090241 5.633897 39 H 13.957016 12.179271 11.879573 5.838722 3.489485 40 H 12.512905 11.286688 10.589099 4.860458 3.493013 41 H 10.091054 8.812227 8.149563 2.474346 5.652043 42 H 3.932230 3.306800 2.067197 4.960415 12.152002 43 H 4.154946 2.790091 2.084571 5.113579 12.451319 11 12 13 14 15 11 C 0.000000 12 C 2.090440 0.000000 13 C 3.480343 2.538729 0.000000 14 C 4.060814 3.615608 1.517731 0.000000 15 C 4.681831 4.131592 2.686966 1.564599 0.000000 16 C 5.077737 5.052498 3.896755 2.591141 1.482952 17 C 5.836020 5.771452 4.998245 3.828766 2.454963 18 C 6.425173 5.926022 5.313548 4.369470 2.813823 19 C 5.884702 5.003751 4.510188 3.881142 2.424726 20 C 4.917963 3.924879 3.181525 2.682991 1.472791 21 C 5.489359 4.801851 2.599163 1.471908 1.581481 22 C 6.617939 6.182819 3.884375 2.622854 2.681232 23 C 8.507595 8.410337 6.087620 4.796185 4.887157 24 C 8.803453 8.386703 6.042090 4.837582 4.724351 25 C 10.204024 9.658344 7.322107 6.191087 5.954675 26 C 11.289090 10.874181 8.488241 7.335751 7.193695 27 C 12.581450 12.067329 9.695390 8.585959 8.362014 28 C 12.893216 12.179293 9.887128 8.853065 8.485771 29 C 11.962907 11.113522 8.911862 7.937475 7.471571 30 C 10.598381 9.810208 7.585615 6.568575 6.140828 31 C 14.290368 13.516403 11.247555 10.248086 9.841741 32 H 1.080137 3.134246 4.462508 4.878377 5.454726 33 H 3.148373 1.079562 2.878857 4.062281 4.430193 34 H 5.124342 5.452068 4.160393 2.760526 2.221777 35 H 7.493407 6.979330 6.341499 5.358500 3.797324 36 H 5.965610 4.905606 2.759033 2.181993 2.211431 37 H 9.279697 9.333757 7.032259 5.738114 5.863471 38 H 11.218043 10.984424 8.576420 7.390451 7.388086 39 H 13.433156 13.002918 10.602613 9.479128 9.311386 40 H 12.390466 11.395987 9.304433 8.417443 7.853915 41 H 9.922491 9.004678 6.886833 5.943966 5.411333 42 H 4.143973 2.666194 1.086726 2.175073 2.895065 43 H 3.901614 3.177450 1.093324 2.121512 3.554845 16 17 18 19 20 16 C 0.000000 17 C 1.345910 0.000000 18 C 2.413311 1.452148 0.000000 19 C 2.761740 2.373257 1.346593 0.000000 20 C 2.442128 2.733847 2.354762 1.332493 0.000000 21 C 2.640454 3.725302 4.037654 3.619211 2.644902 22 C 3.104489 4.126731 4.620591 4.559318 3.864355 23 C 4.749778 5.577315 6.283885 6.593619 6.128683 24 C 4.828693 5.531424 5.926319 6.116973 5.737543 25 C 6.069017 6.586088 6.784722 7.001993 6.783472 26 C 7.182782 7.699861 8.008706 8.322084 8.109976 27 C 8.373445 8.778995 8.951328 9.268326 9.157167 28 C 8.609201 8.897617 8.841190 9.080679 9.074477 29 C 7.713399 7.962308 7.757054 7.894460 7.917286 30 C 6.403987 6.757363 6.653009 6.765895 6.685353 31 C 9.967171 10.179740 10.037518 10.281660 10.348363 32 H 5.613180 6.302709 7.020953 6.631191 5.766080 33 H 5.521188 6.145572 6.051210 4.955988 3.929557 34 H 1.082009 2.111352 3.399432 3.843451 3.429402 35 H 3.304119 2.190797 1.088142 2.158567 3.326619 36 H 3.480146 4.377499 4.349960 3.676581 2.713129 37 H 5.576327 6.348245 7.142825 7.558703 7.137741 38 H 7.278406 7.886051 8.377703 8.742758 8.451034 39 H 9.257621 9.672851 9.916612 10.283846 10.165055 40 H 8.175923 8.323119 7.931293 7.994105 8.109467 41 H 5.812566 6.128471 5.869946 5.857908 5.795326 42 H 4.299115 5.240862 5.257942 4.248731 2.947532 43 H 4.684603 5.885923 6.293348 5.539517 4.213458 21 22 23 24 25 21 C 0.000000 22 C 1.476980 0.000000 23 C 3.888734 2.423372 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862025 3.587941 2.540540 1.475790 0.000000 26 C 6.092749 4.721739 3.032157 2.508933 1.400089 27 C 7.277174 5.973746 4.413336 3.780064 2.421858 28 C 7.448056 6.309127 5.212707 4.271644 2.795999 29 C 6.485987 5.518665 4.950494 3.764363 2.421355 30 C 5.126653 4.133750 3.767906 2.485200 1.399610 31 C 8.826249 7.727452 6.624505 5.707395 4.231765 32 H 6.316466 7.332814 9.050970 9.468570 10.898732 33 H 5.016064 6.466433 8.799995 8.614036 9.790198 34 H 2.971215 3.096417 4.332416 4.714827 6.047729 35 H 4.850420 5.234714 6.645175 6.196420 6.860963 36 H 1.085227 2.126329 4.476436 3.904927 4.939057 37 H 4.931838 3.482614 1.080049 2.210053 2.943446 38 H 6.288660 4.841529 2.741233 2.737979 2.161547 39 H 8.219731 6.866704 5.076363 4.654754 3.404987 40 H 6.946451 6.154472 5.889940 4.632262 3.404486 41 H 4.473669 3.736795 4.030942 2.675087 2.145758 42 H 2.759271 4.155372 6.491061 6.216726 7.364326 43 H 3.070935 4.102899 6.084212 6.130008 7.410124 26 27 28 29 30 26 C 0.000000 27 C 1.385502 0.000000 28 C 2.408456 1.399349 0.000000 29 C 2.786154 2.423458 1.398793 0.000000 30 C 2.411829 2.787123 2.409020 1.386064 0.000000 31 C 3.720943 2.454475 1.435766 2.455541 3.722434 32 H 11.925191 13.244532 13.626113 12.746490 11.371701 33 H 11.060833 12.184953 12.180614 11.044753 9.796996 34 H 7.017743 8.281485 8.690502 7.937689 6.609453 35 H 8.038477 8.859011 8.656098 7.582006 6.610741 36 H 6.244414 7.311318 7.309731 6.235509 4.948741 37 H 2.926249 4.256597 5.285904 5.303270 4.303221 38 H 1.084524 2.131928 3.385364 3.870515 3.400483 39 H 2.147729 1.084041 2.155563 3.405003 3.871144 40 H 3.870279 3.405056 2.154931 1.084134 2.148044 41 H 3.390568 3.870476 3.394162 2.146466 1.083402 42 H 8.608971 9.726939 9.768356 8.695766 7.430410 43 H 8.481407 9.702507 9.978489 9.090903 7.778163 31 32 33 34 35 31 C 0.000000 32 H 15.036665 0.000000 33 H 13.469511 4.163365 0.000000 34 H 10.079830 5.524191 6.068547 0.000000 35 H 9.762982 8.059990 7.049514 4.189887 0.000000 36 H 8.627155 6.889795 4.887930 3.980467 5.092468 37 H 6.626437 9.743855 9.778004 5.032224 7.444374 38 H 4.584408 11.783609 11.266161 6.953140 8.479689 39 H 2.673775 14.058539 13.157720 9.085395 9.811938 40 H 2.675433 13.216652 11.232034 8.522392 7.680167 41 H 4.599261 10.741117 8.923824 6.170543 5.859873 42 H 11.075125 5.193270 2.573652 4.776631 6.230789 43 H 11.339648 4.807824 3.535382 4.762989 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549446 0.000000 38 H 6.585165 2.284141 0.000000 39 H 8.302870 4.712437 2.456402 0.000000 40 H 6.564840 6.320935 4.954606 4.299225 0.000000 41 H 4.165128 4.771847 4.293354 4.954501 2.479072 42 H 2.498145 7.499404 8.825742 10.684582 8.971247 43 H 3.209690 6.966454 8.491297 10.557011 9.544156 41 42 43 41 H 0.000000 42 H 6.631358 0.000000 43 H 7.174269 1.778602 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): 0.3240849 0.0641927 0.0618319 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 2862.2112507342 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 = 2862.1771585346 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000154 0.000092 -0.000068 Rot= 1.000000 -0.000002 0.000000 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= 36477507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2103. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2453 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2103. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3234 1112. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 5 cycles NFock= 5 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 0.000000843 -0.000001123 0.000000217 2 9 -0.000000625 -0.000001987 0.000000080 3 9 -0.000001221 0.000001576 -0.000000294 4 8 0.000000916 0.000001029 -0.000000458 5 1 0.000001413 -0.000000282 0.000000689 6 7 -0.000000920 0.000002743 -0.000001064 7 7 0.000001222 0.000001025 -0.000000959 8 7 0.000000161 0.000002567 0.000001174 9 7 -0.000000287 -0.000000486 -0.000000018 10 7 -0.000000835 -0.000000866 -0.000000279 11 6 0.000000605 -0.000000360 0.000001395 12 6 0.000000756 -0.000000254 0.000000583 13 6 -0.000000317 0.000001444 -0.000000329 14 6 -0.000000976 0.000000950 -0.000000433 15 6 0.000000913 0.000000226 -0.000001696 16 6 -0.000001233 0.000000240 0.000000206 17 6 0.000000156 -0.000001814 0.000000379 18 6 -0.000000536 -0.000001514 0.000000039 19 6 -0.000000888 0.000001575 -0.000000401 20 6 -0.000002185 -0.000001110 0.000000393 21 6 0.000000229 -0.000000639 0.000001526 22 6 0.000000859 0.000000525 0.000000300 23 6 0.000002411 0.000000301 -0.000001061 24 6 0.000000149 0.000000145 0.000000288 25 6 0.000000419 0.000000297 0.000000145 26 6 0.000001145 -0.000000189 -0.000001005 27 6 0.000000385 0.000000909 0.000000866 28 6 -0.000000221 -0.000001284 -0.000000818 29 6 -0.000001269 -0.000000810 0.000001036 30 6 -0.000000605 -0.000002201 -0.000000479 31 6 -0.000000813 -0.000001206 0.000000942 32 1 0.000000808 0.000000790 -0.000000599 33 1 -0.000000559 0.000002166 0.000000122 34 1 0.000000532 -0.000001219 -0.000000152 35 1 -0.000001664 -0.000001187 -0.000000155 36 1 -0.000000519 0.000001416 -0.000000024 37 1 0.000001309 -0.000001163 0.000000313 38 1 0.000001071 -0.000001252 -0.000000012 39 1 0.000000536 -0.000001052 0.000000241 40 1 -0.000001336 -0.000000434 0.000000039 41 1 -0.000000593 -0.000000087 -0.000000571 42 1 -0.000000322 0.000001586 0.000000207 43 1 0.000001086 0.000001010 -0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002743 RMS 0.000000989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001420 RMS 0.000000383 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 DE= 2.45D-10 DEPred=-8.40D-11 R=-2.91D+00 Trust test=-2.91D+00 RLast= 3.75D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00185 0.00405 0.00684 0.00824 0.01299 Eigenvalues --- 0.01390 0.01561 0.01673 0.01755 0.01818 Eigenvalues --- 0.01892 0.01958 0.01984 0.02055 0.02103 Eigenvalues --- 0.02133 0.02157 0.02162 0.02170 0.02203 Eigenvalues --- 0.02211 0.02232 0.02260 0.02308 0.02405 Eigenvalues --- 0.02495 0.02547 0.02606 0.02613 0.02916 Eigenvalues --- 0.03311 0.04065 0.04853 0.05303 0.05487 Eigenvalues --- 0.05828 0.06307 0.06457 0.07014 0.07460 Eigenvalues --- 0.07689 0.08154 0.09262 0.10977 0.12510 Eigenvalues --- 0.13380 0.14541 0.15797 0.15867 0.15937 Eigenvalues --- 0.15995 0.16004 0.16012 0.16041 0.16149 Eigenvalues --- 0.16392 0.17595 0.19020 0.20090 0.21180 Eigenvalues --- 0.22011 0.22481 0.22929 0.23067 0.23878 Eigenvalues --- 0.24150 0.24476 0.24883 0.24945 0.25009 Eigenvalues --- 0.25638 0.25933 0.26442 0.26628 0.27892 Eigenvalues --- 0.29037 0.30003 0.30901 0.31723 0.32648 Eigenvalues --- 0.33273 0.33596 0.34371 0.34785 0.34939 Eigenvalues --- 0.35042 0.35197 0.35315 0.35393 0.35419 Eigenvalues --- 0.35480 0.35550 0.35613 0.35871 0.36009 Eigenvalues --- 0.36116 0.36435 0.36920 0.40884 0.42468 Eigenvalues --- 0.42710 0.43519 0.45374 0.45855 0.46463 Eigenvalues --- 0.46748 0.47702 0.48183 0.49345 0.50154 Eigenvalues --- 0.51113 0.51245 0.51655 0.52895 0.53868 Eigenvalues --- 0.54299 0.56857 0.57444 0.58666 0.60269 Eigenvalues --- 0.64641 0.68598 1.28602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.41000212D-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: 0.24231 0.75769 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29372 R2 3.24115 -0.00000 -0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 0.00000 0.00000 -0.00000 0.00000 2.53443 R4 2.55324 0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 -0.00000 -0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 0.00000 0.00000 -0.00000 0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 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0.00000 -0.00000 0.00907 D92 -3.11945 -0.00000 -0.00001 0.00000 -0.00001 -3.11946 D93 3.13372 -0.00000 -0.00000 -0.00000 -0.00000 3.13372 D94 -0.00710 -0.00000 -0.00000 -0.00000 -0.00000 -0.00711 D95 -0.00717 -0.00000 0.00000 -0.00000 0.00000 -0.00717 D96 3.13519 0.00000 0.00000 -0.00000 0.00000 3.13519 D97 -0.00477 -0.00000 0.00000 -0.00000 0.00000 -0.00477 D98 -3.13999 -0.00000 -0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 0.00000 0.00001 -0.00000 0.00001 3.12396 D100 -0.01127 0.00000 0.00000 -0.00000 0.00000 -0.01126 D101 -0.00155 0.00000 0.00000 -0.00000 0.00000 -0.00155 D102 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13956 D103 3.13370 0.00000 0.00000 -0.00000 0.00000 3.13370 D104 -0.00430 0.00000 0.00000 -0.00000 0.00000 -0.00430 D105 0.00342 0.00000 -0.00000 0.00000 0.00000 0.00342 D106 -3.13986 -0.00000 -0.00000 0.00000 -0.00000 -3.13986 D107 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 -0.00000 -0.00000 0.00000 -0.00000 0.00100 D110 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00192 -0.00000 -0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000428 0.000006 NO RMS Displacement 0.000089 0.000004 NO Predicted change in Energy=-2.407734D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675936 5.266867 7.282231 2 9 0 -1.112105 8.030606 3.892189 3 9 0 3.895927 9.710000 3.958769 4 8 0 3.114751 5.646232 4.846709 5 1 0 3.306543 5.419900 3.914990 6 7 0 5.274103 7.430744 0.934998 7 7 0 4.410504 6.014523 2.459432 8 7 0 4.980443 7.078954 3.073792 9 7 0 2.050515 7.512678 8.466844 10 7 0 -0.484141 9.387372 15.401926 11 6 0 4.610244 6.276184 1.179770 12 6 0 5.484042 7.909619 2.148436 13 6 0 4.949456 7.185150 4.522148 14 6 0 3.544680 6.939808 5.041687 15 6 0 2.434311 8.036710 4.932845 16 6 0 1.071791 7.565200 4.585904 17 6 0 0.122050 8.444054 4.215662 18 6 0 0.362443 9.864346 4.399283 19 6 0 1.650028 10.255202 4.347600 20 6 0 2.671528 9.404773 4.441684 21 6 0 3.085491 7.562561 6.293820 22 6 0 2.306300 6.890296 7.353248 23 6 0 1.026379 5.483219 8.854799 24 6 0 1.324873 6.728197 9.334691 25 6 0 0.937752 7.281968 10.646725 26 6 0 0.400402 6.469923 11.652750 27 6 0 0.030980 7.006644 12.875483 28 6 0 0.201127 8.375248 13.112439 29 6 0 0.743924 9.195426 12.117803 30 6 0 1.108005 8.648378 10.897410 31 6 0 -0.177896 8.935545 14.378865 32 1 0 4.264346 5.609174 0.403787 33 1 0 5.980237 8.834824 2.399911 34 1 0 0.846365 6.508841 4.649408 35 1 0 -0.458762 10.489136 4.744702 36 1 0 3.720696 8.340017 6.705881 37 1 0 0.459354 4.694689 9.327250 38 1 0 0.277595 5.404643 11.490604 39 1 0 -0.383021 6.371206 13.650059 40 1 0 0.876389 10.255200 12.304028 41 1 0 1.529292 9.276669 10.121827 42 1 0 5.323221 8.167803 4.797224 43 1 0 5.598902 6.417471 4.951388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186889 0.000000 3 F 5.976219 5.282535 0.000000 4 O 2.854098 4.945975 4.232361 0.000000 5 H 3.744411 5.132325 4.330617 0.977809 0.000000 6 N 7.610292 7.063177 4.029586 4.811317 4.098187 7 N 5.594305 6.051165 4.021113 2.741114 1.921186 8 N 5.649282 6.220495 2.980228 2.945629 2.502402 9 N 2.566571 5.585507 5.343829 4.209703 5.164949 10 N 9.358094 11.606429 12.257036 11.762685 12.730271 11 C 6.846088 6.571187 4.474838 4.009960 3.148696 12 C 6.916767 6.823816 3.006790 4.244660 3.749789 13 C 4.691887 6.152574 2.793239 2.416558 2.486747 14 C 3.363180 4.919027 2.995004 1.377024 1.906902 15 C 3.710361 3.695953 2.425912 2.486927 2.940155 16 C 3.594094 2.338214 3.601278 2.814986 3.169630 17 C 4.681125 1.341161 3.988830 4.145153 4.401922 18 C 5.583320 2.407081 3.564181 5.056469 5.353071 19 C 5.787592 3.575696 2.343608 4.861803 5.129458 20 C 5.116853 4.062777 1.351119 3.806196 4.069382 21 C 2.869497 4.858674 3.274258 2.401521 3.209157 22 C 1.742964 4.996472 4.690430 2.912735 3.870939 23 C 1.715139 5.974094 7.076093 4.522461 5.441036 24 C 2.543879 6.103766 6.663483 4.951393 5.917078 25 C 3.990659 7.098319 7.705511 6.407428 7.375277 26 C 4.709115 8.059138 9.050643 7.373490 8.331934 27 C 6.084174 9.113436 10.087306 8.707559 9.671479 28 C 6.769668 9.319676 9.961063 9.179271 10.147450 29 C 6.299601 8.512483 8.761835 8.431276 9.386573 30 C 4.982638 7.374527 7.552767 7.046339 8.000676 31 C 8.201104 10.567026 11.214911 10.607691 11.575567 32 H 7.357312 6.851169 5.439706 4.589390 3.644415 33 H 7.422559 7.292118 2.745964 4.936087 4.594106 34 H 3.026953 2.593213 4.474844 2.434872 2.788842 35 H 6.186120 2.682910 4.493113 6.019479 6.368917 36 H 3.735971 5.600765 3.074766 3.328689 4.060502 37 H 2.447358 6.567931 8.110732 5.294508 6.158326 38 H 4.436749 8.158607 9.399839 7.228359 8.158719 39 H 6.782927 9.924777 11.107567 9.500472 10.454159 40 H 7.123285 8.925355 8.891468 9.047898 9.983072 41 H 4.915620 6.880264 6.616043 6.597016 7.520512 42 H 5.281418 6.500103 2.262421 3.352329 3.520837 43 H 4.705994 6.982959 3.837469 2.603223 2.706321 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193103 6.625935 6.152853 0.000000 10 N 15.693239 14.242254 13.681131 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821929 15.424071 12 C 1.321297 2.200134 1.341604 7.202010 14.610200 13 C 3.610174 2.432207 1.452574 4.906298 12.358937 14 C 4.482947 2.876429 2.439956 3.780530 11.382289 15 C 4.941093 3.756641 3.294870 3.593196 10.951862 16 C 5.568359 4.251292 4.219061 4.002794 11.078247 17 C 6.191382 5.232381 5.174104 4.760146 11.242322 18 C 6.484451 5.913625 5.553491 4.992493 11.045467 19 C 5.723402 5.400811 4.775228 4.964876 11.291852 20 C 4.792394 4.295016 3.551289 4.490834 11.405500 21 C 5.790023 4.342189 3.767399 2.407426 9.951372 22 C 7.091817 5.398526 5.049790 1.301108 8.877114 23 C 9.195611 7.255019 7.183386 2.306094 7.771033 24 C 9.308320 7.569652 7.258449 1.376635 6.866956 25 C 10.636903 8.983217 8.586843 2.458322 5.391330 26 C 11.812973 10.040189 9.744035 3.736336 4.832209 27 C 13.047811 11.342780 10.980690 4.875520 3.509434 28 C 13.225628 11.695231 11.193599 5.074033 2.595330 29 C 12.193923 10.809536 10.208902 4.227094 3.511474 30 C 10.866860 9.436268 8.869491 2.843552 4.834429 31 C 14.585139 13.101857 12.564238 6.476292 1.159563 32 H 2.149399 2.100321 3.130811 8.575388 16.179218 33 H 2.148496 3.228266 2.129973 7.348365 14.530860 34 H 5.852488 4.212295 4.460739 4.126801 11.210389 35 H 7.532155 6.996740 6.633720 5.386104 10.714053 36 H 6.045076 4.890408 4.045901 2.564173 9.715904 37 H 10.054735 8.032464 8.076553 3.348605 7.733896 38 H 11.852890 9.950626 9.785848 4.090255 5.633898 39 H 13.957022 12.179295 11.879608 5.838731 3.489487 40 H 12.512885 11.286690 10.589101 4.860451 3.493012 41 H 10.091029 8.812223 8.149551 2.474329 5.652045 42 H 3.932233 3.306802 2.067198 4.960434 12.152057 43 H 4.154949 2.790071 2.084567 5.113605 12.451404 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615600 1.517732 0.000000 15 C 4.681849 4.131580 2.686966 1.564595 0.000000 16 C 5.077791 5.052507 3.896767 2.591145 1.482953 17 C 5.836111 5.771482 4.998263 3.828769 2.454961 18 C 6.425262 5.926049 5.313556 4.369466 2.813819 19 C 5.884778 5.003773 4.510201 3.881146 2.424731 20 C 4.918006 3.924884 3.181534 2.682993 1.472790 21 C 5.489366 4.801844 2.599159 1.471908 1.581488 22 C 6.617939 6.182810 3.884372 2.622852 2.681231 23 C 8.507582 8.410320 6.087608 4.796177 4.887157 24 C 8.803449 8.386698 6.042101 4.837583 4.724331 25 C 10.204020 9.658344 7.322130 6.191090 5.954640 26 C 11.289093 10.874195 8.488282 7.335764 7.193658 27 C 12.581452 12.067344 9.695436 8.585972 8.361969 28 C 12.893214 12.179301 9.887166 8.853071 8.485721 29 C 11.962900 11.113519 8.911885 7.937472 7.471522 30 C 10.598373 9.810200 7.585628 6.568568 6.140786 31 C 14.290367 13.516415 11.247600 10.248094 9.841687 32 H 1.080138 3.134247 4.462508 4.878383 5.454753 33 H 3.148375 1.079562 2.878858 4.062266 4.430163 34 H 5.124383 5.452072 4.160403 2.760529 2.221777 35 H 7.493500 6.979357 6.341505 5.358495 3.797323 36 H 5.965619 4.905603 2.759033 2.181997 2.211434 37 H 9.279679 9.333737 7.032242 5.738105 5.863476 38 H 11.218054 10.984449 8.576473 7.390475 7.388058 39 H 13.433162 13.002941 10.602669 9.479147 9.311341 40 H 12.390454 11.395976 9.304448 8.417434 7.853862 41 H 9.922477 9.004657 6.886827 5.943949 5.411292 42 H 4.143976 2.666197 1.086726 2.175073 2.895062 43 H 3.901603 3.177458 1.093324 2.121513 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413311 1.452148 0.000000 19 C 2.761748 2.373264 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332495 0.000000 21 C 2.640449 3.725286 4.037633 3.619205 2.644904 22 C 3.104465 4.126689 4.620548 4.559299 3.864349 23 C 4.749756 5.577271 6.283845 6.593603 6.128677 24 C 4.828624 5.531312 5.926209 6.116908 5.737513 25 C 6.068916 6.585923 6.784555 7.001888 6.783422 26 C 7.182667 7.699672 8.008516 8.321966 8.109921 27 C 8.373315 8.778778 8.951106 9.268184 9.157100 28 C 8.609067 8.897394 8.840957 9.080525 9.074403 29 C 7.713277 7.962105 7.756838 7.894314 7.917214 30 C 6.403882 6.757190 6.652826 6.765773 6.685292 31 C 9.967028 10.179500 10.037265 10.281492 10.348282 32 H 5.613248 6.302822 7.021064 6.631282 5.766131 33 H 5.521173 6.145569 6.051200 4.955974 3.929534 34 H 1.082010 2.111355 3.399435 3.843460 3.429402 35 H 3.304120 2.190796 1.088143 2.158567 3.326617 36 H 3.480136 4.377473 4.349924 3.676559 2.713125 37 H 5.576315 6.348216 7.142801 7.558699 7.137742 38 H 7.278300 7.885874 8.377529 8.742654 8.450990 39 H 9.257484 9.672623 9.916380 10.283698 10.164987 40 H 8.175801 8.322917 7.931072 7.993952 8.109389 41 H 5.812476 6.128324 5.869788 5.857798 5.795268 42 H 4.299121 5.240870 5.257941 4.248735 2.947539 43 H 4.684612 5.885936 6.293351 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092757 4.721745 3.032155 2.508934 1.400089 27 C 7.277182 5.973751 4.413337 3.780066 2.421859 28 C 7.448059 6.309129 5.212712 4.271646 2.796001 29 C 6.485982 5.518662 4.950501 3.764364 2.421356 30 C 5.126645 4.133745 3.767911 2.485200 1.399609 31 C 8.826253 7.727455 6.624511 5.707398 4.231768 32 H 6.316479 7.332819 9.050962 9.468567 10.898727 33 H 5.016048 6.466418 8.799975 8.614028 9.790197 34 H 2.971213 3.096397 4.332392 4.714761 6.047635 35 H 4.850396 5.234666 6.645130 6.196291 6.860762 36 H 1.085227 2.126333 4.476437 3.904942 4.939078 37 H 4.931834 3.482612 1.080050 2.210053 2.943449 38 H 6.288677 4.841542 2.741226 2.737983 2.161548 39 H 8.219742 6.866712 5.076362 4.654755 3.404988 40 H 6.946441 6.154466 5.889948 4.632262 3.404487 41 H 4.473652 3.736783 4.030948 2.675085 2.145756 42 H 2.759266 4.155370 6.491052 6.216740 7.364353 43 H 3.070926 4.102892 6.084194 6.130026 7.410164 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925189 13.244528 13.626105 12.746480 11.371692 33 H 11.060848 12.184971 12.180623 11.044747 9.796985 34 H 7.017635 8.281363 8.690380 7.937579 6.609358 35 H 8.038243 8.858735 8.655807 7.581738 6.610519 36 H 6.244447 7.311353 7.309760 6.235527 4.948753 37 H 2.926240 4.256595 5.285911 5.303282 4.303232 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405001 3.871143 40 H 3.870278 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609017 9.726992 9.768402 8.695795 7.430428 43 H 8.481474 9.702585 9.978558 9.090949 7.778193 31 32 33 34 35 31 C 0.000000 32 H 15.036658 0.000000 33 H 13.469525 4.163366 0.000000 34 H 10.079700 5.524246 6.068532 0.000000 35 H 9.762664 8.060108 7.049504 4.189892 0.000000 36 H 8.627187 6.889808 4.887918 3.980461 5.092426 37 H 6.626444 9.743842 9.777981 5.032210 7.444347 38 H 4.584408 11.783613 11.266188 6.953037 8.479475 39 H 2.673774 14.058537 13.157747 9.085266 9.811649 40 H 2.675435 13.216640 11.232020 8.522284 7.679893 41 H 4.599264 10.741105 8.923796 6.170465 5.859685 42 H 11.075177 5.193274 2.573655 4.776636 6.230785 43 H 11.339727 4.807812 3.535400 4.762998 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549446 0.000000 38 H 6.585206 2.284113 0.000000 39 H 8.302910 4.712429 2.456400 0.000000 40 H 6.564850 6.320950 4.954606 4.299223 0.000000 41 H 4.165123 4.771861 4.293353 4.954501 2.479074 42 H 2.498142 7.499391 8.825799 10.684645 8.971268 43 H 3.209687 6.966427 8.491377 10.557103 9.544193 41 42 43 41 H 0.000000 42 H 6.631355 0.000000 43 H 7.174272 1.778603 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): 0.3240875 0.0641934 0.0618321 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 2862.2133011636 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 = 2862.1792089411 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000105 -0.000059 0.000045 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1170 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2417 2005. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001189 -0.000000292 0.000000063 2 9 -0.000000327 -0.000001805 0.000000029 3 9 -0.000001229 0.000000808 -0.000000109 4 8 0.000000989 0.000000524 0.000000058 5 1 0.000001122 0.000000384 0.000000107 6 7 -0.000000081 0.000001397 -0.000000125 7 7 0.000000744 0.000000940 -0.000000003 8 7 0.000000197 0.000001326 0.000000148 9 7 0.000000071 -0.000000049 -0.000000042 10 7 -0.000000825 -0.000001016 -0.000000049 11 6 0.000000706 0.000001133 0.000000102 12 6 -0.000000138 0.000001330 -0.000000145 13 6 0.000000050 0.000001390 0.000000031 14 6 0.000000124 0.000000485 -0.000000078 15 6 -0.000000057 0.000000251 -0.000000074 16 6 -0.000000254 -0.000000578 0.000000024 17 6 -0.000000313 -0.000001253 0.000000045 18 6 -0.000001191 -0.000000950 -0.000000145 19 6 -0.000001369 -0.000000376 -0.000000043 20 6 -0.000000893 0.000000148 -0.000000086 21 6 0.000000063 0.000000335 0.000000158 22 6 0.000000332 0.000000109 0.000000047 23 6 0.000001214 -0.000000435 -0.000000032 24 6 0.000000435 -0.000000277 0.000000063 25 6 0.000000224 -0.000000384 0.000000045 26 6 0.000000666 -0.000000660 -0.000000027 27 6 0.000000376 -0.000000614 0.000000163 28 6 -0.000000333 -0.000000819 -0.000000065 29 6 -0.000000856 -0.000000597 0.000000130 30 6 -0.000000502 -0.000000583 -0.000000076 31 6 -0.000000596 -0.000000989 -0.000000008 32 1 0.000000927 0.000000842 0.000000027 33 1 -0.000000661 0.000001823 -0.000000068 34 1 0.000000531 -0.000000800 0.000000029 35 1 -0.000001524 -0.000001398 -0.000000087 36 1 -0.000000384 0.000000828 -0.000000042 37 1 0.000001489 -0.000000826 0.000000136 38 1 0.000001173 -0.000000853 0.000000091 39 1 0.000000707 -0.000001044 0.000000090 40 1 -0.000001313 -0.000000463 -0.000000078 41 1 -0.000000815 -0.000000190 -0.000000126 42 1 -0.000000324 0.000001585 -0.000000038 43 1 0.000000656 0.000001612 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001823 RMS 0.000000703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000047 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 22 26 76 77 DE= -2.33D-10 DEPred=-2.41D-10 R= 9.69D-01 Trust test= 9.69D-01 RLast= 2.92D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00214 0.00262 0.00324 0.00903 0.01144 Eigenvalues --- 0.01350 0.01551 0.01658 0.01679 0.01817 Eigenvalues --- 0.01887 0.01942 0.01997 0.02056 0.02104 Eigenvalues --- 0.02131 0.02155 0.02165 0.02173 0.02202 Eigenvalues --- 0.02211 0.02226 0.02258 0.02278 0.02393 Eigenvalues --- 0.02492 0.02546 0.02598 0.02630 0.02824 Eigenvalues --- 0.03177 0.03509 0.04518 0.05175 0.05478 Eigenvalues --- 0.05784 0.05883 0.06446 0.06953 0.07311 Eigenvalues --- 0.07864 0.08239 0.09271 0.10813 0.12542 Eigenvalues --- 0.12876 0.14643 0.15769 0.15859 0.15934 Eigenvalues --- 0.15986 0.16003 0.16010 0.16035 0.16163 Eigenvalues --- 0.16426 0.17487 0.18792 0.19803 0.21055 Eigenvalues --- 0.22009 0.22494 0.22918 0.22950 0.23866 Eigenvalues --- 0.24128 0.24462 0.24720 0.24926 0.25010 Eigenvalues --- 0.25567 0.25921 0.26069 0.27169 0.27858 Eigenvalues --- 0.29548 0.30070 0.31096 0.31944 0.32561 Eigenvalues --- 0.33196 0.33873 0.34406 0.34732 0.34985 Eigenvalues --- 0.35048 0.35198 0.35321 0.35386 0.35418 Eigenvalues --- 0.35464 0.35525 0.35631 0.35844 0.36037 Eigenvalues --- 0.36166 0.36429 0.37048 0.40739 0.42426 Eigenvalues --- 0.42577 0.43086 0.44722 0.45844 0.46578 Eigenvalues --- 0.46749 0.47842 0.48346 0.49218 0.50185 Eigenvalues --- 0.51061 0.51331 0.52173 0.52893 0.53783 Eigenvalues --- 0.54423 0.56879 0.58012 0.58863 0.60564 Eigenvalues --- 0.64659 0.68377 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.89859907D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14194670D-03 Quartic linear search produced a step of 0.02892. Iteration 1 RMS(Cart)= 0.00000450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 -0.00000 -0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 -0.00000 -0.00000 0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 0.00000 -0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 -0.00000 0.00000 0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 0.00000 0.00000 2.74497 R13 2.45874 -0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 -0.00000 0.00000 0.00000 2.60146 R15 2.19126 -0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 -0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 0.00000 -0.00000 0.00000 0.00000 2.95666 R22 2.78150 -0.00000 -0.00000 0.00000 0.00000 2.78150 R23 2.80237 0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 0.00000 -0.00000 0.00000 -0.00000 2.78317 R25 2.98858 0.00000 0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 -0.00000 -0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54469 -0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 -0.00000 0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 -0.00000 -0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 -0.00000 -0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 -0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 -0.00000 -0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 0.00000 0.00000 -0.00000 0.00000 2.04854 R43 2.64334 -0.00000 -0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 -0.00000 -0.00000 -0.00000 -0.00000 1.55291 A2 1.86619 0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 -0.00000 -0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 -0.00000 0.00000 -0.00000 0.00000 1.79261 A5 1.90881 -0.00000 -0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 0.00000 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-0.00000 -0.00000 -0.00000 0.00191 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 0.000005 0.000004 NO Predicted change in Energy=-2.033698D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675944 5.266865 7.282233 2 9 0 -1.112108 8.030611 3.892200 3 9 0 3.895926 9.709998 3.958762 4 8 0 3.114750 5.646232 4.846709 5 1 0 3.306542 5.419900 3.914990 6 7 0 5.274106 7.430741 0.934997 7 7 0 4.410500 6.014524 2.459431 8 7 0 4.980442 7.078953 3.073790 9 7 0 2.050515 7.512679 8.466843 10 7 0 -0.484147 9.387372 15.401923 11 6 0 4.610242 6.276184 1.179769 12 6 0 5.484046 7.909614 2.148434 13 6 0 4.949456 7.185149 4.522146 14 6 0 3.544679 6.939808 5.041686 15 6 0 2.434311 8.036711 4.932846 16 6 0 1.071790 7.565203 4.585908 17 6 0 0.122048 8.444058 4.215669 18 6 0 0.362444 9.864350 4.399287 19 6 0 1.650030 10.255203 4.347601 20 6 0 2.671529 9.404774 4.441683 21 6 0 3.085493 7.562561 6.293820 22 6 0 2.306302 6.890296 7.353248 23 6 0 1.026386 5.483216 8.854800 24 6 0 1.324875 6.728197 9.334691 25 6 0 0.937752 7.281968 10.646724 26 6 0 0.400404 6.469922 11.652750 27 6 0 0.030981 7.006643 12.875483 28 6 0 0.201124 8.375248 13.112437 29 6 0 0.743917 9.195427 12.117800 30 6 0 1.108001 8.648378 10.897408 31 6 0 -0.177902 8.935545 14.378863 32 1 0 4.264342 5.609175 0.403785 33 1 0 5.980245 8.834818 2.399909 34 1 0 0.846362 6.508844 4.649413 35 1 0 -0.458759 10.489142 4.744708 36 1 0 3.720699 8.340016 6.705881 37 1 0 0.459364 4.694685 9.327252 38 1 0 0.277600 5.404642 11.490605 39 1 0 -0.383019 6.371205 13.650059 40 1 0 0.876380 10.255201 12.304025 41 1 0 1.529286 9.276670 10.121824 42 1 0 5.323221 8.167802 4.797223 43 1 0 5.598901 6.417470 4.951386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186892 0.000000 3 F 5.976221 5.282535 0.000000 4 O 2.854096 4.945976 4.232361 0.000000 5 H 3.744408 5.132329 4.330616 0.977809 0.000000 6 N 7.610292 7.063188 4.029584 4.811318 4.098189 7 N 5.594302 6.051168 4.021108 2.741113 1.921186 8 N 5.649280 6.220500 2.980226 2.945630 2.502402 9 N 2.566571 5.585499 5.343833 4.209702 5.164949 10 N 9.358095 11.606415 12.257042 11.762684 12.730270 11 C 6.846087 6.571194 4.474833 4.009961 3.148697 12 C 6.916767 6.823826 3.006791 4.244661 3.749790 13 C 4.691884 6.152576 2.793240 2.416558 2.486747 14 C 3.363178 4.919028 2.995004 1.377024 1.906902 15 C 3.710362 3.695953 2.425912 2.486927 2.940156 16 C 3.594096 2.338214 3.601278 2.814987 3.169633 17 C 4.681128 1.341161 3.988829 4.145154 4.401925 18 C 5.583325 2.407081 3.564181 5.056470 5.353073 19 C 5.787595 3.575696 2.343607 4.861803 5.129459 20 C 5.116855 4.062778 1.351119 3.806196 4.069382 21 C 2.869497 4.858673 3.274261 2.401521 3.209157 22 C 1.742964 4.996469 4.690433 2.912734 3.870938 23 C 1.715139 5.974092 7.076096 4.522459 5.441033 24 C 2.543879 6.103759 6.663487 4.951392 5.917077 25 C 3.990660 7.098309 7.705515 6.407427 7.375276 26 C 4.709115 8.059130 9.050647 7.373488 8.331933 27 C 6.084174 9.113426 10.087311 8.707558 9.671478 28 C 6.769669 9.319663 9.961069 9.179271 10.147450 29 C 6.299602 8.512469 8.761841 8.431275 9.386572 30 C 4.982638 7.374514 7.552773 7.046339 8.000676 31 C 8.201104 10.567012 11.214917 10.607690 11.575566 32 H 7.357311 6.851175 5.439700 4.589390 3.644416 33 H 7.422559 7.292130 2.745969 4.936089 4.594108 34 H 3.026955 2.593213 4.474844 2.434873 2.788846 35 H 6.186127 2.682910 4.493112 6.019480 6.368920 36 H 3.735970 5.600764 3.074771 3.328689 4.060502 37 H 2.447358 6.567931 8.110735 5.294506 6.158323 38 H 4.436749 8.158601 9.399843 7.228357 8.158717 39 H 6.782927 9.924768 11.107572 9.500471 10.454157 40 H 7.123285 8.925339 8.891475 9.047898 9.983072 41 H 4.915620 6.880250 6.616049 6.597016 7.520512 42 H 5.281415 6.500103 2.262423 3.352329 3.520838 43 H 4.705989 6.982961 3.837469 2.603223 2.706321 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193105 6.625934 6.152854 0.000000 10 N 15.693242 14.242253 13.681133 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821929 15.424071 12 C 1.321297 2.200134 1.341604 7.202013 14.610204 13 C 3.610174 2.432207 1.452574 4.906298 12.358939 14 C 4.482948 2.876428 2.439957 3.780530 11.382290 15 C 4.941097 3.756640 3.294871 3.593194 10.951861 16 C 5.568366 4.251294 4.219064 4.002789 11.078241 17 C 6.191391 5.232382 5.174108 4.760140 11.242313 18 C 6.484458 5.913625 5.553494 4.992489 11.045461 19 C 5.723407 5.400810 4.775229 4.964875 11.291850 20 C 4.792397 4.295014 3.551290 4.490834 11.405501 21 C 5.790025 4.342188 3.767399 2.407426 9.951373 22 C 7.091819 5.398525 5.049790 1.301108 8.877115 23 C 9.195611 7.255017 7.183384 2.306094 7.771033 24 C 9.308322 7.569650 7.258448 1.376635 6.866956 25 C 10.636905 8.983216 8.586843 2.458323 5.391330 26 C 11.812975 10.040188 9.744035 3.736336 4.832209 27 C 13.047813 11.342779 10.980691 4.875520 3.509434 28 C 13.225630 11.695230 11.193601 5.074034 2.595330 29 C 12.193926 10.809536 10.208904 4.227094 3.511474 30 C 10.866863 9.436268 8.869492 2.843553 4.834429 31 C 14.585142 13.101857 12.564239 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575387 16.179217 33 H 2.148496 3.228266 2.129973 7.348368 14.530865 34 H 5.852495 4.212298 4.460743 4.126795 11.210381 35 H 7.532162 6.996741 6.633722 5.386100 10.714045 36 H 6.045077 4.890407 4.045901 2.564175 9.715907 37 H 10.054735 8.032461 8.076551 3.348605 7.733896 38 H 11.852891 9.950625 9.785848 4.090255 5.633898 39 H 13.957023 12.179294 11.879608 5.838731 3.489486 40 H 12.512888 11.286690 10.589103 4.860451 3.493012 41 H 10.091032 8.812222 8.149553 2.474329 5.652045 42 H 3.932234 3.306802 2.067198 4.960434 12.152059 43 H 4.154948 2.790073 2.084566 5.113606 12.451406 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615601 1.517732 0.000000 15 C 4.681850 4.131584 2.686965 1.564595 0.000000 16 C 5.077795 5.052515 3.896768 2.591145 1.482953 17 C 5.836116 5.771491 4.998264 3.828769 2.454961 18 C 6.425265 5.926056 5.313557 4.369467 2.813820 19 C 5.884779 5.003779 4.510201 3.881146 2.424730 20 C 4.918005 3.924888 3.181534 2.682993 1.472790 21 C 5.489366 4.801846 2.599158 1.471908 1.581488 22 C 6.617939 6.182811 3.884371 2.622851 2.681231 23 C 8.507581 8.410320 6.087606 4.796176 4.887158 24 C 8.803449 8.386700 6.042100 4.837582 4.724330 25 C 10.204020 9.658347 7.322130 6.191090 5.954639 26 C 11.289092 10.874196 8.488282 7.335763 7.193657 27 C 12.581452 12.067346 9.695436 8.585972 8.361968 28 C 12.893214 12.179304 9.887168 8.853072 8.485720 29 C 11.962900 11.113523 8.911887 7.937473 7.471521 30 C 10.598373 9.810203 7.585630 6.568569 6.140785 31 C 14.290368 13.516418 11.247601 10.248095 9.841686 32 H 1.080138 3.134247 4.462508 4.878383 5.454754 33 H 3.148375 1.079562 2.878858 4.062269 4.430168 34 H 5.124389 5.452079 4.160404 2.760529 2.221777 35 H 7.493503 6.979365 6.341505 5.358496 3.797324 36 H 5.965619 4.905605 2.759032 2.181997 2.211434 37 H 9.279678 9.333736 7.032239 5.738103 5.863477 38 H 11.218054 10.984449 8.576471 7.390474 7.388058 39 H 13.433162 13.002943 10.602669 9.479146 9.311340 40 H 12.390455 11.395981 9.304450 8.417436 7.853860 41 H 9.922478 9.004661 6.886829 5.943950 5.411290 42 H 4.143976 2.666197 1.086726 2.175073 2.895061 43 H 3.901603 3.177456 1.093324 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761748 2.373264 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332495 0.000000 21 C 2.640449 3.725286 4.037633 3.619205 2.644905 22 C 3.104463 4.126687 4.620548 4.559299 3.864350 23 C 4.749755 5.577271 6.283848 6.593605 6.128679 24 C 4.828620 5.531307 5.926208 6.116908 5.737514 25 C 6.068911 6.585917 6.784552 7.001887 6.783422 26 C 7.182663 7.699666 8.008514 8.321965 8.109922 27 C 8.373310 8.778772 8.951103 9.268183 9.157101 28 C 8.609061 8.897386 8.840952 9.080524 9.074403 29 C 7.713270 7.962095 7.756831 7.894312 7.917215 30 C 6.403875 6.757180 6.652820 6.765771 6.685293 31 C 9.967022 10.179491 10.037259 10.281490 10.348283 32 H 5.613251 6.302826 7.021065 6.631281 5.766129 33 H 5.521182 6.145580 6.051210 4.955983 3.929541 34 H 1.082010 2.111355 3.399435 3.843460 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377473 4.349925 3.676560 2.713127 37 H 5.576315 6.348217 7.142805 7.558702 7.137745 38 H 7.278297 7.885870 8.377528 8.742655 8.450991 39 H 9.257480 9.672618 9.916378 10.283698 10.164988 40 H 8.175793 8.322906 7.931064 7.993948 8.109390 41 H 5.812468 6.128314 5.869780 5.857795 5.795268 42 H 4.299122 5.240870 5.257940 4.248734 2.947538 43 H 4.684613 5.885937 6.293352 5.539525 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092757 4.721745 3.032155 2.508934 1.400089 27 C 7.277182 5.973751 4.413338 3.780067 2.421859 28 C 7.448060 6.309130 5.212713 4.271646 2.796001 29 C 6.485983 5.518662 4.950501 3.764364 2.421356 30 C 5.126646 4.133745 3.767912 2.485200 1.399609 31 C 8.826254 7.727456 6.624511 5.707398 4.231768 32 H 6.316479 7.332818 9.050960 9.468566 10.898726 33 H 5.016051 6.466420 8.799976 8.614030 9.790201 34 H 2.971212 3.096393 4.332389 4.714755 6.047628 35 H 4.850396 5.234667 6.645133 6.196289 6.860758 36 H 1.085227 2.126333 4.476437 3.904943 4.939080 37 H 4.931834 3.482611 1.080050 2.210053 2.943449 38 H 6.288677 4.841542 2.741226 2.737983 2.161548 39 H 8.219742 6.866712 5.076362 4.654756 3.404988 40 H 6.946442 6.154466 5.889948 4.632262 3.404487 41 H 4.473653 3.736783 4.030949 2.675085 2.145756 42 H 2.759265 4.155368 6.491050 6.216739 7.364354 43 H 3.070925 4.102891 6.084190 6.130025 7.410164 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925188 13.244527 13.626105 12.746480 11.371692 33 H 11.060850 12.184975 12.180628 11.044753 9.796990 34 H 7.017629 8.281356 8.690372 7.937571 6.609349 35 H 8.038241 8.858732 8.655800 7.581729 6.610511 36 H 6.244448 7.311354 7.309762 6.235530 4.948756 37 H 2.926240 4.256595 5.285911 5.303282 4.303233 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871143 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609017 9.726992 9.768403 8.695797 7.430430 43 H 8.481474 9.702586 9.978559 9.090952 7.778195 31 32 33 34 35 31 C 0.000000 32 H 15.036657 0.000000 33 H 13.469530 4.163366 0.000000 34 H 10.079691 5.524251 6.068540 0.000000 35 H 9.762657 8.060110 7.049514 4.189892 0.000000 36 H 8.627189 6.889808 4.887920 3.980460 5.092427 37 H 6.626445 9.743840 9.777981 5.032208 7.444353 38 H 4.584407 11.783612 11.266189 6.953032 8.479475 39 H 2.673774 14.058536 13.157750 9.085260 9.811647 40 H 2.675435 13.216639 11.232027 8.522275 7.679882 41 H 4.599264 10.741105 8.923802 6.170456 5.859675 42 H 11.075180 5.193274 2.573655 4.776636 6.230784 43 H 11.339729 4.807813 3.535397 4.762999 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585207 2.284113 0.000000 39 H 8.302911 4.712429 2.456401 0.000000 40 H 6.564854 6.320951 4.954605 4.299223 0.000000 41 H 4.165127 4.771862 4.293353 4.954501 2.479074 42 H 2.498141 7.499388 8.825798 10.684645 8.971271 43 H 3.209685 6.966422 8.491375 10.557103 9.544196 41 42 43 41 H 0.000000 42 H 6.631358 0.000000 43 H 7.174275 1.778603 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): 0.3240876 0.0641934 0.0618321 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 2862.2132929854 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 = 2862.1792007663 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1800 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1947 1826. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 2 cycles NFock= 2 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 0.000001129 -0.000000259 0.000000106 2 9 -0.000000233 -0.000001800 -0.000000011 3 9 -0.000001184 0.000000791 -0.000000003 4 8 0.000000960 0.000000409 0.000000061 5 1 0.000001093 0.000000467 0.000000078 6 7 -0.000000079 0.000001371 0.000000016 7 7 0.000000836 0.000000844 0.000000019 8 7 0.000000220 0.000001349 0.000000013 9 7 0.000000096 -0.000000024 0.000000043 10 7 -0.000000797 -0.000001037 -0.000000066 11 6 0.000000668 0.000001118 0.000000025 12 6 -0.000000243 0.000001526 -0.000000145 13 6 0.000000158 0.000001323 0.000000033 14 6 0.000000237 0.000000610 -0.000000063 15 6 -0.000000179 0.000000165 -0.000000086 16 6 -0.000000073 -0.000000670 0.000000004 17 6 -0.000000501 -0.000001129 -0.000000018 18 6 -0.000001178 -0.000001062 -0.000000051 19 6 -0.000001271 -0.000000354 -0.000000057 20 6 -0.000001010 0.000000193 -0.000000187 21 6 0.000000073 0.000000398 0.000000150 22 6 0.000000377 0.000000097 -0.000000001 23 6 0.000001107 -0.000000476 0.000000039 24 6 0.000000467 -0.000000342 0.000000080 25 6 0.000000204 -0.000000453 0.000000012 26 6 0.000000636 -0.000000720 0.000000021 27 6 0.000000348 -0.000000863 0.000000055 28 6 -0.000000307 -0.000000794 -0.000000080 29 6 -0.000000741 -0.000000521 -0.000000026 30 6 -0.000000499 -0.000000460 -0.000000063 31 6 -0.000000650 -0.000000885 0.000000123 32 1 0.000000947 0.000000817 0.000000055 33 1 -0.000000711 0.000001814 -0.000000075 34 1 0.000000535 -0.000000794 0.000000046 35 1 -0.000001534 -0.000001398 -0.000000087 36 1 -0.000000400 0.000000809 -0.000000062 37 1 0.000001488 -0.000000777 0.000000119 38 1 0.000001151 -0.000000802 0.000000094 39 1 0.000000676 -0.000001053 0.000000082 40 1 -0.000001284 -0.000000443 -0.000000072 41 1 -0.000000805 -0.000000198 -0.000000066 42 1 -0.000000327 0.000001547 -0.000000064 43 1 0.000000596 0.000001666 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001814 RMS 0.000000700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000060 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 26 76 78 DE= 9.09D-13 DEPred=-2.03D-12 R=-4.47D-01 Trust test=-4.47D-01 RLast= 1.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00183 0.00272 0.00334 0.00870 0.01171 Eigenvalues --- 0.01352 0.01549 0.01607 0.01661 0.01817 Eigenvalues --- 0.01908 0.01944 0.02000 0.02045 0.02104 Eigenvalues --- 0.02130 0.02155 0.02163 0.02195 0.02205 Eigenvalues --- 0.02215 0.02236 0.02255 0.02261 0.02405 Eigenvalues --- 0.02500 0.02546 0.02602 0.02632 0.02821 Eigenvalues --- 0.03178 0.03479 0.04601 0.05145 0.05416 Eigenvalues --- 0.05720 0.05875 0.06477 0.06955 0.07227 Eigenvalues --- 0.07859 0.08179 0.09264 0.10667 0.12418 Eigenvalues --- 0.12643 0.14504 0.15765 0.15852 0.15930 Eigenvalues --- 0.15992 0.16004 0.16011 0.16034 0.16153 Eigenvalues --- 0.16398 0.17519 0.18557 0.19709 0.21081 Eigenvalues --- 0.21995 0.22386 0.22894 0.22971 0.23851 Eigenvalues --- 0.24137 0.24473 0.24662 0.24928 0.25011 Eigenvalues --- 0.25637 0.25907 0.26021 0.26910 0.27832 Eigenvalues --- 0.29461 0.30087 0.30950 0.31708 0.32488 Eigenvalues --- 0.33240 0.33961 0.34407 0.34678 0.34973 Eigenvalues --- 0.35052 0.35198 0.35319 0.35364 0.35421 Eigenvalues --- 0.35447 0.35510 0.35619 0.35845 0.36026 Eigenvalues --- 0.36141 0.36425 0.37106 0.40499 0.42441 Eigenvalues --- 0.42508 0.43245 0.44797 0.45846 0.46567 Eigenvalues --- 0.46701 0.47724 0.48250 0.49080 0.50158 Eigenvalues --- 0.50850 0.51125 0.51866 0.52887 0.53700 Eigenvalues --- 0.54242 0.56851 0.57948 0.58817 0.60779 Eigenvalues --- 0.64677 0.68206 1.28595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-6.61336906D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83305785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29373 R2 3.24114 0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 -0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 -0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 -0.00000 0.00000 -0.00000 -0.00000 2.95665 R22 2.78150 0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80238 0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 -0.00000 0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 -0.00000 0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54469 0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 -0.00000 0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 -0.00000 0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 -0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86620 0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 -0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 -0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A11 2.12359 -0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 -0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90441 -0.00000 0.00000 -0.00000 -0.00000 1.90440 A18 1.95828 -0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A20 1.90840 -0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 0.00000 0.00000 0.00000 0.00000 1.97400 A22 2.01215 0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 0.00000 0.00000 -0.00000 -0.00000 2.00480 A24 2.11732 -0.00000 0.00000 -0.00000 -0.00000 2.11732 A25 2.10779 -0.00000 0.00000 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-2.01165 D59 -0.21402 -0.00000 0.00000 0.00000 0.00000 -0.21402 D60 -2.55878 -0.00000 0.00000 0.00000 0.00000 -2.55878 D61 2.28536 -0.00000 0.00000 -0.00000 -0.00000 2.28535 D62 -0.05940 -0.00000 0.00000 -0.00000 -0.00000 -0.05941 D63 3.13514 -0.00000 0.00000 -0.00000 -0.00000 3.13514 D64 -0.20060 -0.00000 0.00000 0.00000 0.00000 -0.20060 D65 -0.02372 -0.00000 0.00000 0.00000 0.00000 -0.02372 D66 2.92372 0.00000 0.00000 0.00000 0.00000 2.92372 D67 -2.82753 0.00000 0.00000 0.00000 0.00000 -2.82753 D68 0.50822 0.00000 0.00000 0.00000 0.00000 0.50822 D69 0.50432 0.00000 0.00000 0.00000 0.00000 0.50432 D70 -2.44311 -0.00000 0.00000 -0.00000 -0.00000 -2.44311 D71 -0.26954 0.00000 0.00000 0.00000 0.00000 -0.26954 D72 2.66466 0.00000 0.00000 0.00000 0.00000 2.66466 D73 2.75024 0.00000 0.00000 -0.00000 -0.00000 2.75024 D74 -0.25929 -0.00000 0.00000 -0.00000 -0.00000 -0.25929 D75 -0.08368 -0.00000 0.00000 -0.00002 -0.00002 -0.08370 D76 3.04323 -0.00000 0.00000 -0.00002 -0.00002 3.04321 D77 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0.00000 0.00000 0.00000 -0.00717 D96 3.13519 -0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 0.00000 -0.00000 -0.00000 -0.01126 D101 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13370 0.00000 0.00000 0.00000 0.00000 3.13370 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 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 0.000022 0.000004 NO Predicted change in Energy=-1.582692D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675906 5.266880 7.282219 2 9 0 -1.112109 8.030602 3.892163 3 9 0 3.895917 9.710008 3.958763 4 8 0 3.114749 5.646236 4.846711 5 1 0 3.306559 5.419895 3.914998 6 7 0 5.274111 7.430736 0.935006 7 7 0 4.410536 6.014506 2.459447 8 7 0 4.980452 7.078953 3.073802 9 7 0 2.050507 7.512682 8.466842 10 7 0 -0.484104 9.387359 15.401945 11 6 0 4.610275 6.276163 1.179784 12 6 0 5.484038 7.909621 2.148441 13 6 0 4.949453 7.185158 4.522156 14 6 0 3.544673 6.939814 5.041686 15 6 0 2.434303 8.036712 4.932835 16 6 0 1.071786 7.565200 4.585886 17 6 0 0.122043 8.444053 4.215643 18 6 0 0.362432 9.864345 4.399269 19 6 0 1.650017 10.255204 4.347593 20 6 0 2.671518 9.404777 4.441677 21 6 0 3.085477 7.562568 6.293816 22 6 0 2.306283 6.890303 7.353242 23 6 0 1.026355 5.483229 8.854789 24 6 0 1.324862 6.728202 9.334687 25 6 0 0.937750 7.281969 10.646726 26 6 0 0.400397 6.469923 11.652748 27 6 0 0.030985 7.006641 12.875486 28 6 0 0.201145 8.375241 13.112449 29 6 0 0.743944 9.195420 12.117816 30 6 0 1.108015 8.648376 10.897418 31 6 0 -0.177868 8.935535 14.378880 32 1 0 4.264392 5.609142 0.403803 33 1 0 5.980214 8.834838 2.399912 34 1 0 0.846363 6.508839 4.649383 35 1 0 -0.458775 10.489132 4.744687 36 1 0 3.720676 8.340028 6.705879 37 1 0 0.459325 4.694701 9.327238 38 1 0 0.277580 5.404645 11.490598 39 1 0 -0.383019 6.371202 13.650061 40 1 0 0.876419 10.255192 12.304046 41 1 0 1.529304 9.276668 10.121836 42 1 0 5.323211 8.167815 4.797230 43 1 0 5.598899 6.417484 4.951405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186875 0.000000 3 F 5.976219 5.282534 0.000000 4 O 2.854099 4.945977 4.232365 0.000000 5 H 3.744411 5.132342 4.330627 0.977808 0.000000 6 N 7.610286 7.063173 4.029592 4.811311 4.098182 7 N 5.594308 6.051192 4.021134 2.741116 1.921187 8 N 5.649283 6.220502 2.980239 2.945629 2.502399 9 N 2.566571 5.585523 5.343833 4.209701 5.164950 10 N 9.358095 11.606475 12.257043 11.762683 12.730273 11 C 6.846086 6.571205 4.474855 4.009958 3.148694 12 C 6.916764 6.823807 3.006790 4.244655 3.749783 13 C 4.691891 6.152576 2.793244 2.416559 2.486744 14 C 3.363181 4.919028 2.995007 1.377024 1.906903 15 C 3.710356 3.695953 2.425912 2.486926 2.940162 16 C 3.594085 2.338214 3.601278 2.814987 3.169643 17 C 4.681111 1.341161 3.988829 4.145155 4.401938 18 C 5.583305 2.407081 3.564180 5.056471 5.353087 19 C 5.787579 3.575696 2.343607 4.861804 5.129472 20 C 5.116847 4.062777 1.351119 3.806197 4.069392 21 C 2.869497 4.858674 3.274260 2.401520 3.209159 22 C 1.742964 4.996474 4.690432 2.912734 3.870939 23 C 1.715139 5.974093 7.076094 4.522461 5.441036 24 C 2.543879 6.103781 6.663486 4.951392 5.917079 25 C 3.990660 7.098344 7.705515 6.407427 7.375278 26 C 4.709115 8.059161 9.050647 7.373487 8.331933 27 C 6.084174 9.113466 10.087311 8.707557 9.671478 28 C 6.769669 9.319715 9.961070 9.179270 10.147452 29 C 6.299602 8.512525 8.761842 8.431275 9.386576 30 C 4.982638 7.374564 7.552774 7.046338 8.000679 31 C 8.201105 10.567069 11.214918 10.607689 11.575568 32 H 7.357310 6.851196 5.439726 4.589388 3.644414 33 H 7.422554 7.292095 2.745949 4.936081 4.594100 34 H 3.026951 2.593213 4.474843 2.434871 2.788850 35 H 6.186102 2.682911 4.493112 6.019480 6.368932 36 H 3.735973 5.600763 3.074768 3.328689 4.060503 37 H 2.447358 6.567928 8.110732 5.294508 6.158326 38 H 4.436750 8.158621 9.399843 7.228356 8.158716 39 H 6.782928 9.924804 11.107572 9.500470 10.454157 40 H 7.123285 8.925403 8.891476 9.047898 9.983076 41 H 4.915620 6.880303 6.616049 6.597016 7.520517 42 H 5.281423 6.500101 2.262422 3.352329 3.520836 43 H 4.706002 6.982963 3.837473 2.603226 2.706316 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193100 6.625939 6.152852 0.000000 10 N 15.693238 14.242258 13.681127 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821932 15.424076 12 C 1.321297 2.200134 1.341604 7.202005 14.610195 13 C 3.610174 2.432207 1.452574 4.906292 12.358925 14 C 4.482943 2.876434 2.439957 3.780530 11.382288 15 C 4.941088 3.756656 3.294872 3.593204 10.951877 16 C 5.568352 4.251311 4.219064 4.002809 11.078276 17 C 6.191381 5.232408 5.174112 4.760159 11.242357 18 C 6.484455 5.913655 5.553501 4.992501 11.045498 19 C 5.723410 5.400840 4.775239 4.964880 11.291870 20 C 4.792397 4.295038 3.551298 4.490839 11.405514 21 C 5.790021 4.342196 3.767400 2.407425 9.951371 22 C 7.091814 5.398531 5.049790 1.301108 8.877115 23 C 9.195606 7.255022 7.183385 2.306094 7.771034 24 C 9.308317 7.569655 7.258447 1.376635 6.866956 25 C 10.636901 8.983220 8.586841 2.458322 5.391331 26 C 11.812969 10.040190 9.744031 3.736336 4.832209 27 C 13.047808 11.342781 10.980687 4.875520 3.509434 28 C 13.225627 11.695235 11.193596 5.074033 2.595330 29 C 12.193923 10.809542 10.208899 4.227094 3.511474 30 C 10.866860 9.436274 8.869489 2.843552 4.834429 31 C 14.585138 13.101861 12.564234 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575392 16.179227 33 H 2.148496 3.228266 2.129973 7.348356 14.530848 34 H 5.852473 4.212305 4.460737 4.126822 11.210425 35 H 7.532161 6.996770 6.633730 5.386112 10.714089 36 H 6.045076 4.890413 4.045903 2.564168 9.715897 37 H 10.054730 8.032466 8.076553 3.348605 7.733897 38 H 11.852885 9.950625 9.785845 4.090255 5.633898 39 H 13.957018 12.179296 11.879603 5.838731 3.489487 40 H 12.512886 11.286698 10.589098 4.860451 3.493012 41 H 10.091030 8.812231 8.149550 2.474329 5.652045 42 H 3.932235 3.306803 2.067199 4.960428 12.152044 43 H 4.154952 2.790064 2.084566 5.113593 12.451380 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480340 2.538730 0.000000 14 C 4.060817 3.615595 1.517732 0.000000 15 C 4.681856 4.131571 2.686965 1.564594 0.000000 16 C 5.077800 5.052497 3.896767 2.591145 1.482954 17 C 5.836130 5.771475 4.998264 3.828769 2.454961 18 C 6.425286 5.926045 5.313558 4.369466 2.813820 19 C 5.884803 5.003772 4.510203 3.881146 2.424730 20 C 4.918023 3.924880 3.181536 2.682993 1.472790 21 C 5.489369 4.801840 2.599158 1.471908 1.581489 22 C 6.617940 6.182805 3.884370 2.622852 2.681234 23 C 8.507581 8.410316 6.087607 4.796177 4.887159 24 C 8.803450 8.386693 6.042096 4.837582 4.724338 25 C 10.204023 9.658339 7.322123 6.191089 5.954650 26 C 11.289092 10.874189 8.488275 7.335763 7.193667 27 C 12.581453 12.067339 9.695428 8.585971 8.361980 28 C 12.893218 12.179295 9.887156 8.853070 8.485735 29 C 11.962906 11.113514 8.911874 7.937472 7.471537 30 C 10.598379 9.810195 7.585619 6.568568 6.140800 31 C 14.290372 13.516409 11.247589 10.248093 9.841702 32 H 1.080138 3.134247 4.462507 4.878385 5.454764 33 H 3.148375 1.079562 2.878859 4.062258 4.430145 34 H 5.124382 5.452057 4.160402 2.760529 2.221778 35 H 7.493525 6.979355 6.341506 5.358495 3.797324 36 H 5.965622 4.905602 2.759032 2.181997 2.211434 37 H 9.279678 9.333732 7.032242 5.738106 5.863476 38 H 11.218051 10.984443 8.576468 7.390474 7.388064 39 H 13.433161 13.002935 10.602661 9.479145 9.311351 40 H 12.390463 11.395972 9.304436 8.417434 7.853879 41 H 9.922485 9.004652 6.886817 5.943948 5.411308 42 H 4.143977 2.666198 1.086726 2.175073 2.895059 43 H 3.901600 3.177463 1.093324 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761748 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640451 3.725285 4.037630 3.619201 2.644904 22 C 3.104469 4.126689 4.620545 4.559294 3.864348 23 C 4.749758 5.577269 6.283838 6.593596 6.128675 24 C 4.828636 5.531322 5.926214 6.116909 5.737516 25 C 6.068934 6.585942 6.784568 7.001894 6.783428 26 C 7.182683 7.699688 8.008527 8.321971 8.109927 27 C 8.373335 8.778800 8.951122 9.268193 9.157108 28 C 8.609092 8.897423 8.840981 9.080540 9.074414 29 C 7.713304 7.962138 7.756866 7.894332 7.917227 30 C 6.403907 6.757218 6.652850 6.765787 6.685303 31 C 9.967056 10.179533 10.037293 10.281509 10.348295 32 H 5.613263 6.302849 7.021096 6.631314 5.766153 33 H 5.521153 6.145548 6.051181 4.955957 3.929517 34 H 1.082010 2.111355 3.399436 3.843460 3.429401 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480136 4.377471 4.349919 3.676553 2.713123 37 H 5.576315 6.348212 7.142792 7.558690 7.137739 38 H 7.278311 7.885883 8.377533 8.742655 8.450993 39 H 9.257502 9.672643 9.916395 10.283706 10.164994 40 H 8.175832 8.322955 7.931106 7.993974 8.109405 41 H 5.812503 6.128356 5.869815 5.857815 5.795281 42 H 4.299120 5.240868 5.257938 4.248732 2.947536 43 H 4.684614 5.885939 6.293353 5.539526 4.213467 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862025 3.587941 2.540542 1.475791 0.000000 26 C 6.092757 4.721745 3.032155 2.508934 1.400089 27 C 7.277181 5.973751 4.413338 3.780067 2.421860 28 C 7.448058 6.309130 5.212713 4.271646 2.796002 29 C 6.485982 5.518662 4.950501 3.764364 2.421356 30 C 5.126645 4.133745 3.767911 2.485200 1.399609 31 C 8.826252 7.727456 6.624512 5.707399 4.231768 32 H 6.316484 7.332821 9.050961 9.468571 10.898732 33 H 5.016040 6.466410 8.799968 8.614019 9.790188 34 H 2.971218 3.096407 4.332403 4.714781 6.047661 35 H 4.850392 5.234662 6.645120 6.196294 6.860776 36 H 1.085227 2.126332 4.476436 3.904938 4.939073 37 H 4.931833 3.482611 1.080050 2.210053 2.943449 38 H 6.288677 4.841542 2.741227 2.737983 2.161548 39 H 8.219742 6.866712 5.076363 4.654756 3.404989 40 H 6.946440 6.154466 5.889948 4.632262 3.404487 41 H 4.473651 3.736783 4.030948 2.675084 2.145756 42 H 2.759266 4.155368 6.491052 6.216735 7.364346 43 H 3.070924 4.102889 6.084192 6.130016 7.410150 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925191 13.244532 13.626114 12.746491 11.371702 33 H 11.060839 12.184962 12.180612 11.044736 9.796974 34 H 7.017659 8.281391 8.690412 7.937613 6.609389 35 H 8.038254 8.858754 8.655835 7.581771 6.610546 36 H 6.244443 7.311348 7.309753 6.235519 4.948745 37 H 2.926241 4.256596 5.285911 5.303283 4.303232 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147730 1.084042 2.155562 3.405000 3.871143 40 H 3.870277 3.405053 2.154931 1.084134 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609011 9.726984 9.768391 8.695783 7.430418 43 H 8.481461 9.702569 9.978537 9.090927 7.778173 31 32 33 34 35 31 C 0.000000 32 H 15.036667 0.000000 33 H 13.469514 4.163366 0.000000 34 H 10.079734 5.524249 6.068510 0.000000 35 H 9.762698 8.060142 7.049486 4.189893 0.000000 36 H 8.627180 6.889813 4.887913 3.980465 5.092420 37 H 6.626445 9.743840 9.777974 5.032219 7.444335 38 H 4.584408 11.783612 11.266180 6.953056 8.479478 39 H 2.673774 14.058538 13.157738 9.085292 9.811665 40 H 2.675435 13.216654 11.232008 8.522320 7.679934 41 H 4.599265 10.741118 8.923784 6.170497 5.859716 42 H 11.075166 5.193275 2.573656 4.776634 6.230782 43 H 11.339705 4.807808 3.535409 4.762999 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585204 2.284114 0.000000 39 H 8.302906 4.712430 2.456401 0.000000 40 H 6.564841 6.320951 4.954605 4.299223 0.000000 41 H 4.165114 4.771861 4.293353 4.954501 2.479075 42 H 2.498142 7.499391 8.825795 10.684638 8.971254 43 H 3.209684 6.966427 8.491367 10.557087 9.544168 41 42 43 41 H 0.000000 42 H 6.631343 0.000000 43 H 7.174252 1.778603 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): 0.3240864 0.0641933 0.0618321 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 2862.2124986209 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 = 2862.1784064192 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000026 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3272 1785. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3331 1227. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001275 -0.000000157 0.000000051 2 9 -0.000000411 -0.000001842 0.000000002 3 9 -0.000001076 0.000000731 -0.000000128 4 8 0.000000980 0.000000460 0.000000302 5 1 0.000001098 0.000000472 -0.000000209 6 7 0.000000270 0.000001223 0.000000118 7 7 0.000000623 0.000001014 0.000000211 8 7 0.000000203 0.000001071 -0.000000340 9 7 -0.000000096 -0.000000011 -0.000000039 10 7 -0.000000848 -0.000001033 -0.000000034 11 6 0.000000490 0.000001191 0.000000015 12 6 -0.000000327 0.000001764 0.000000058 13 6 0.000000241 0.000001319 0.000000028 14 6 0.000000474 0.000000546 0.000000012 15 6 -0.000000669 0.000000133 0.000000119 16 6 0.000000163 -0.000000799 -0.000000006 17 6 -0.000000235 -0.000000885 0.000000045 18 6 -0.000001246 -0.000001252 -0.000000047 19 6 -0.000001615 -0.000000137 -0.000000145 20 6 -0.000000736 0.000000044 -0.000000054 21 6 0.000000008 0.000000470 -0.000000153 22 6 0.000000333 0.000000017 0.000000060 23 6 0.000001117 -0.000000537 0.000000238 24 6 0.000000491 -0.000000295 -0.000000037 25 6 0.000000192 -0.000000521 0.000000037 26 6 0.000000585 -0.000000714 0.000000169 27 6 0.000000406 -0.000000974 -0.000000084 28 6 -0.000000349 -0.000000649 0.000000066 29 6 -0.000000762 -0.000000612 -0.000000098 30 6 -0.000000492 -0.000000256 0.000000026 31 6 -0.000000539 -0.000000960 -0.000000134 32 1 0.000000939 0.000000821 0.000000042 33 1 -0.000000675 0.000001743 -0.000000170 34 1 0.000000526 -0.000000672 0.000000119 35 1 -0.000001477 -0.000001407 -0.000000095 36 1 -0.000000330 0.000000765 -0.000000078 37 1 0.000001512 -0.000000803 0.000000121 38 1 0.000001172 -0.000000781 0.000000106 39 1 0.000000700 -0.000001060 0.000000081 40 1 -0.000001315 -0.000000456 -0.000000098 41 1 -0.000000847 -0.000000218 -0.000000021 42 1 -0.000000316 0.000001539 -0.000000086 43 1 0.000000562 0.000001711 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001842 RMS 0.000000708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000066 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 26 76 79 DE= -2.27D-11 DEPred=-1.58D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 8.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00211 0.00230 0.00320 0.00874 0.01092 Eigenvalues --- 0.01311 0.01555 0.01596 0.01669 0.01817 Eigenvalues --- 0.01898 0.01936 0.01972 0.02041 0.02104 Eigenvalues --- 0.02133 0.02154 0.02163 0.02177 0.02201 Eigenvalues --- 0.02210 0.02226 0.02248 0.02257 0.02393 Eigenvalues --- 0.02499 0.02541 0.02607 0.02615 0.02780 Eigenvalues --- 0.03165 0.03559 0.04402 0.05156 0.05446 Eigenvalues --- 0.05780 0.05849 0.06440 0.06999 0.07338 Eigenvalues --- 0.07871 0.08155 0.09256 0.10725 0.12338 Eigenvalues --- 0.12875 0.14521 0.15705 0.15851 0.15933 Eigenvalues --- 0.15993 0.16004 0.16011 0.16027 0.16146 Eigenvalues --- 0.16377 0.17456 0.18539 0.19699 0.21049 Eigenvalues --- 0.22001 0.22551 0.22897 0.22957 0.23816 Eigenvalues --- 0.24138 0.24436 0.24616 0.24919 0.25011 Eigenvalues --- 0.25536 0.25735 0.25994 0.26736 0.27917 Eigenvalues --- 0.29364 0.30043 0.30795 0.31697 0.32574 Eigenvalues --- 0.33161 0.33881 0.34379 0.34655 0.34974 Eigenvalues --- 0.35061 0.35192 0.35313 0.35361 0.35420 Eigenvalues --- 0.35442 0.35517 0.35625 0.35838 0.36027 Eigenvalues --- 0.36144 0.36430 0.36942 0.40215 0.42328 Eigenvalues --- 0.42476 0.42934 0.44509 0.45849 0.46566 Eigenvalues --- 0.46628 0.47844 0.48224 0.48950 0.50176 Eigenvalues --- 0.50642 0.51086 0.51772 0.52909 0.53687 Eigenvalues --- 0.54202 0.56877 0.57993 0.58867 0.61056 Eigenvalues --- 0.64669 0.68418 1.28570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-6.25594823D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10815436D-03 Skip linear search -- no minimum in search direction. 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 3.29373 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 -0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 -0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95665 0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 -0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 -0.00000 0.00000 -0.00000 -0.00000 2.80237 R24 2.78317 0.00000 0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 -0.00000 0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 -0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 -0.00000 0.00000 0.00000 0.00000 2.54469 R30 2.05629 -0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 0.00000 0.00000 0.00000 0.00000 2.79109 R33 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 -0.00000 0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 -0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86620 -0.00000 0.00000 -0.00000 -0.00000 1.86619 A3 1.79354 0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 -0.00000 0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 -0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A11 2.12359 -0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 -0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 -0.00000 0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 -0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90440 0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 -0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 -0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 -0.00000 0.00000 0.00000 0.00000 2.01216 A23 2.00480 0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11732 0.00000 0.00000 -0.00000 -0.00000 2.11732 A25 2.10779 0.00000 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0.00000 0.00000 0.00000 3.13519 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D100 -0.01126 0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13370 0.00000 0.00000 0.00000 0.00000 3.13370 D104 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 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 0.000036 0.000004 NO Predicted change in Energy=-2.373879D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675977 5.266851 7.282245 2 9 0 -1.112107 8.030616 3.892228 3 9 0 3.895931 9.709996 3.958766 4 8 0 3.114752 5.646230 4.846707 5 1 0 3.306536 5.419900 3.914986 6 7 0 5.274092 7.430746 0.934988 7 7 0 4.410484 6.014529 2.459421 8 7 0 4.980436 7.078953 3.073782 9 7 0 2.050520 7.512677 8.466843 10 7 0 -0.484179 9.387384 15.401905 11 6 0 4.610222 6.276192 1.179759 12 6 0 5.484041 7.909615 2.148426 13 6 0 4.949458 7.185145 4.522138 14 6 0 3.544684 6.939805 5.041685 15 6 0 2.434317 8.036710 4.932854 16 6 0 1.071793 7.565204 4.585924 17 6 0 0.122052 8.444061 4.215689 18 6 0 0.362451 9.864352 4.399305 19 6 0 1.650037 10.255205 4.347613 20 6 0 2.671534 9.404773 4.441691 21 6 0 3.085506 7.562556 6.293823 22 6 0 2.306318 6.890290 7.353252 23 6 0 1.026413 5.483205 8.854809 24 6 0 1.324886 6.728192 9.334693 25 6 0 0.937754 7.281966 10.646722 26 6 0 0.400397 6.469924 11.652745 27 6 0 0.030965 7.006649 12.875474 28 6 0 0.201108 8.375253 13.112427 29 6 0 0.743910 9.195429 12.117792 30 6 0 1.108001 8.648378 10.897404 31 6 0 -0.177926 8.935554 14.378848 32 1 0 4.264314 5.609188 0.403775 33 1 0 5.980246 8.834815 2.399902 34 1 0 0.846364 6.508845 4.649432 35 1 0 -0.458750 10.489146 4.744728 36 1 0 3.720716 8.340009 6.705882 37 1 0 0.459399 4.694670 9.327264 38 1 0 0.277593 5.404643 11.490603 39 1 0 -0.383041 6.371213 13.650049 40 1 0 0.876372 10.255204 12.304015 41 1 0 1.529292 9.276667 10.121821 42 1 0 5.323227 8.167796 4.797215 43 1 0 5.598905 6.417463 4.951372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186909 0.000000 3 F 5.976223 5.282536 0.000000 4 O 2.854093 4.945975 4.232361 0.000000 5 H 3.744406 5.132325 4.330615 0.977809 0.000000 6 N 7.610292 7.063190 4.029583 4.811320 4.098191 7 N 5.594299 6.051161 4.021103 2.741113 1.921186 8 N 5.649276 6.220498 2.980224 2.945630 2.502403 9 N 2.566571 5.585479 5.343829 4.209702 5.164948 10 N 9.358095 11.606368 12.257033 11.762684 12.730269 11 C 6.846086 6.571190 4.474830 4.009962 3.148698 12 C 6.916765 6.823830 3.006792 4.244663 3.749792 13 C 4.691878 6.152575 2.793238 2.416558 2.486748 14 C 3.363175 4.919027 2.995004 1.377024 1.906902 15 C 3.710369 3.695953 2.425911 2.486928 2.940155 16 C 3.594108 2.338214 3.601279 2.814987 3.169631 17 C 4.681144 1.341161 3.988830 4.145154 4.401921 18 C 5.583342 2.407080 3.564180 5.056470 5.353070 19 C 5.787608 3.575697 2.343607 4.861804 5.129457 20 C 5.116862 4.062778 1.351119 3.806196 4.069380 21 C 2.869496 4.858673 3.274260 2.401521 3.209157 22 C 1.742964 4.996465 4.690431 2.912734 3.870937 23 C 1.715139 5.974092 7.076095 4.522457 5.441031 24 C 2.543879 6.103743 6.663484 4.951391 5.917075 25 C 3.990660 7.098281 7.705510 6.407427 7.375275 26 C 4.709115 8.059098 9.050643 7.373490 8.331933 27 C 6.084174 9.113388 10.087305 8.707559 9.671478 28 C 6.769669 9.319623 9.961062 9.179271 10.147448 29 C 6.299602 8.512432 8.761833 8.431274 9.386570 30 C 4.982639 7.374483 7.552766 7.046337 8.000673 31 C 8.201104 10.566968 11.214909 10.607690 11.575565 32 H 7.357312 6.851169 5.439696 4.589391 3.644417 33 H 7.422558 7.292136 2.745974 4.936090 4.594110 34 H 3.026963 2.593213 4.474845 2.434873 2.788845 35 H 6.186147 2.682909 4.493112 6.019481 6.368917 36 H 3.735967 5.600764 3.074769 3.328689 4.060502 37 H 2.447357 6.567936 8.110735 5.294503 6.158320 38 H 4.436749 8.158572 9.399840 7.228360 8.158719 39 H 6.782927 9.924729 11.107567 9.500473 10.454158 40 H 7.123286 8.925301 8.891466 9.047896 9.983069 41 H 4.915621 6.880223 6.616041 6.597013 7.520508 42 H 5.281409 6.500103 2.262422 3.352329 3.520838 43 H 4.705979 6.982960 3.837468 2.603223 2.706322 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193105 6.625933 6.152855 0.000000 10 N 15.693241 14.242253 13.681136 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821928 15.424068 12 C 1.321297 2.200134 1.341604 7.202014 14.610207 13 C 3.610174 2.432208 1.452574 4.906303 12.358948 14 C 4.482950 2.876427 2.439957 3.780531 11.382291 15 C 4.941097 3.756636 3.294870 3.593186 10.951848 16 C 5.568368 4.251290 4.219064 4.002773 11.078214 17 C 6.191391 5.232375 5.174105 4.760123 11.242278 18 C 6.484454 5.913616 5.553490 4.992476 11.045428 19 C 5.723404 5.400802 4.775226 4.964867 11.291828 20 C 4.792395 4.295008 3.551287 4.490828 11.405487 21 C 5.790025 4.342187 3.767399 2.407426 9.951373 22 C 7.091819 5.398524 5.049789 1.301108 8.877115 23 C 9.195611 7.255014 7.183383 2.306094 7.771034 24 C 9.308322 7.569649 7.258449 1.376635 6.866956 25 C 10.636905 8.983215 8.586845 2.458323 5.391330 26 C 11.812976 10.040189 9.744039 3.736337 4.832209 27 C 13.047814 11.342780 10.980695 4.875521 3.509434 28 C 13.225630 11.695229 11.193604 5.074033 2.595330 29 C 12.193923 10.809534 10.208905 4.227093 3.511474 30 C 10.866861 9.436265 8.869493 2.843552 4.834429 31 C 14.585141 13.101856 12.564243 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575384 16.179211 33 H 2.148496 3.228266 2.129973 7.348372 14.530871 34 H 5.852501 4.212297 4.460745 4.126777 11.210352 35 H 7.532158 6.996732 6.633718 5.386088 10.714007 36 H 6.045077 4.890405 4.045900 2.564180 9.715913 37 H 10.054735 8.032458 8.076548 3.348605 7.733897 38 H 11.852894 9.950628 9.785853 4.090257 5.633898 39 H 13.957025 12.179296 11.879613 5.838732 3.489487 40 H 12.512885 11.286687 10.589104 4.860450 3.493012 41 H 10.091028 8.812218 8.149552 2.474327 5.652045 42 H 3.932233 3.306802 2.067198 4.960439 12.152070 43 H 4.154947 2.790075 2.084567 5.113615 12.451425 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615603 1.517732 0.000000 15 C 4.681848 4.131586 2.686965 1.564596 0.000000 16 C 5.077794 5.052518 3.896768 2.591145 1.482953 17 C 5.836112 5.771493 4.998263 3.828768 2.454961 18 C 6.425257 5.926056 5.313556 4.369466 2.813820 19 C 5.884772 5.003779 4.510201 3.881147 2.424732 20 C 4.918000 3.924889 3.181534 2.682993 1.472790 21 C 5.489366 4.801847 2.599158 1.471907 1.581489 22 C 6.617939 6.182812 3.884371 2.622851 2.681230 23 C 8.507580 8.410320 6.087604 4.796174 4.887158 24 C 8.803447 8.386701 6.042103 4.837582 4.724325 25 C 10.204018 9.658349 7.322136 6.191090 5.954631 26 C 11.289092 10.874200 8.488289 7.335765 7.193650 27 C 12.581451 12.067350 9.695445 8.585974 8.361959 28 C 12.893211 12.179307 9.887176 8.853072 8.485709 29 C 11.962896 11.113524 8.911893 7.937473 7.471509 30 C 10.598369 9.810204 7.585635 6.568568 6.140774 31 C 14.290365 13.516421 11.247610 10.248095 9.841674 32 H 1.080138 3.134247 4.462508 4.878383 5.454751 33 H 3.148375 1.079562 2.878858 4.062271 4.430172 34 H 5.124391 5.452085 4.160404 2.760528 2.221777 35 H 7.493495 6.979364 6.341505 5.358497 3.797324 36 H 5.965618 4.905605 2.759032 2.181997 2.211434 37 H 9.279676 9.333735 7.032236 5.738101 5.863479 38 H 11.218056 10.984455 8.576480 7.390477 7.388052 39 H 13.433162 13.002948 10.602678 9.479148 9.311331 40 H 12.390450 11.395981 9.304456 8.417434 7.853848 41 H 9.922472 9.004660 6.886832 5.943948 5.411280 42 H 4.143975 2.666197 1.086726 2.175073 2.895061 43 H 3.901604 3.177455 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761750 2.373265 1.346594 0.000000 20 C 2.442128 2.733845 2.354756 1.332495 0.000000 21 C 2.640448 3.725286 4.037635 3.619208 2.644906 22 C 3.104459 4.126684 4.620548 4.559301 3.864350 23 C 4.749753 5.577272 6.283853 6.593611 6.128681 24 C 4.828608 5.531294 5.926199 6.116904 5.737510 25 C 6.068893 6.585895 6.784534 7.001876 6.783414 26 C 7.182644 7.699643 8.008494 8.321954 8.109914 27 C 8.373288 8.778743 8.951078 9.268168 9.157091 28 C 8.609037 8.897355 8.840924 9.080505 9.074391 29 C 7.713247 7.962066 7.756804 7.894294 7.917202 30 C 6.403854 6.757156 6.652798 6.765756 6.685282 31 C 9.966997 10.179458 10.037228 10.281469 10.348270 32 H 5.613249 6.302819 7.021055 6.631273 5.766123 33 H 5.521187 6.145585 6.051214 4.955986 3.929545 34 H 1.082010 2.111355 3.399435 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326616 36 H 3.480134 4.377473 4.349926 3.676563 2.713128 37 H 5.576316 6.348223 7.142814 7.558710 7.137748 38 H 7.278281 7.885849 8.377512 8.742646 8.450986 39 H 9.257458 9.672589 9.916352 10.283682 10.164978 40 H 8.175770 8.322875 7.931035 7.993928 8.109376 41 H 5.812449 6.128291 5.869760 5.857781 5.795258 42 H 4.299122 5.240870 5.257940 4.248734 2.947538 43 H 4.684613 5.885936 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862027 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032154 2.508934 1.400089 27 C 7.277183 5.973751 4.413337 3.780067 2.421859 28 C 7.448060 6.309129 5.212713 4.271646 2.796001 29 C 6.485983 5.518662 4.950502 3.764364 2.421356 30 C 5.126646 4.133745 3.767913 2.485200 1.399609 31 C 8.826254 7.727456 6.624512 5.707398 4.231768 32 H 6.316478 7.332817 9.050959 9.468564 10.898722 33 H 5.016052 6.466422 8.799976 8.614033 9.790205 34 H 2.971209 3.096386 4.332383 4.714739 6.047607 35 H 4.850400 5.234669 6.645142 6.196282 6.860740 36 H 1.085227 2.126334 4.476437 3.904946 4.939084 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288680 4.841543 2.741225 2.737983 2.161548 39 H 8.219744 6.866713 5.076361 4.654756 3.404988 40 H 6.946441 6.154465 5.889949 4.632262 3.404487 41 H 4.473651 3.736782 4.030950 2.675085 2.145756 42 H 2.759265 4.155369 6.491048 6.216743 7.364360 43 H 3.070926 4.102892 6.084188 6.130032 7.410176 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925186 13.244524 13.626100 12.746473 11.371685 33 H 11.060856 12.184981 12.180633 11.044757 9.796993 34 H 7.017606 8.281331 8.690345 7.937545 6.609326 35 H 8.038220 8.858704 8.655769 7.581699 6.610488 36 H 6.244453 7.311360 7.309768 6.235535 4.948760 37 H 2.926239 4.256595 5.285912 5.303285 4.303235 38 H 1.084525 2.131928 3.385363 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871143 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609025 9.727002 9.768412 8.695805 7.430436 43 H 8.481488 9.702602 9.978576 9.090966 7.778206 31 32 33 34 35 31 C 0.000000 32 H 15.036651 0.000000 33 H 13.469536 4.163366 0.000000 34 H 10.079663 5.524253 6.068547 0.000000 35 H 9.762622 8.060099 7.049517 4.189892 0.000000 36 H 8.627195 6.889807 4.887921 3.980457 5.092430 37 H 6.626446 9.743838 9.777981 5.032205 7.444366 38 H 4.584407 11.783613 11.266196 6.953012 8.479457 39 H 2.673774 14.058534 13.157757 9.085234 9.811618 40 H 2.675435 13.216631 11.232030 8.522249 7.679850 41 H 4.599264 10.741097 8.923803 6.170435 5.859654 42 H 11.075189 5.193274 2.573655 4.776636 6.230785 43 H 11.339747 4.807814 3.535394 4.762999 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585213 2.284108 0.000000 39 H 8.302918 4.712427 2.456400 0.000000 40 H 6.564858 6.320953 4.954605 4.299223 0.000000 41 H 4.165130 4.771865 4.293353 4.954500 2.479074 42 H 2.498140 7.499385 8.825807 10.684656 8.971278 43 H 3.209686 6.966418 8.491390 10.557121 9.544210 41 42 43 41 H 0.000000 42 H 6.631362 0.000000 43 H 7.174283 1.778603 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): 0.3240883 0.0641935 0.0618321 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 2862.2137996956 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 = 2862.1797074655 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000050 -0.000026 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2154. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2130 1845. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2154. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2245 2154. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001118 -0.000000248 0.000000072 2 9 -0.000000219 -0.000001763 0.000000032 3 9 -0.000001061 0.000000774 -0.000000127 4 8 0.000000939 0.000000438 -0.000000033 5 1 0.000001102 0.000000458 0.000000123 6 7 0.000000021 0.000001382 -0.000000036 7 7 0.000000786 0.000000948 0.000000059 8 7 0.000000298 0.000001287 0.000000066 9 7 0.000000122 -0.000000012 0.000000109 10 7 -0.000000810 -0.000001029 -0.000000001 11 6 0.000000589 0.000001063 0.000000001 12 6 -0.000000291 0.000001541 -0.000000082 13 6 0.000000116 0.000001341 -0.000000072 14 6 0.000000347 0.000000722 -0.000000103 15 6 -0.000000205 -0.000000085 0.000000014 16 6 -0.000000025 -0.000000661 -0.000000009 17 6 -0.000000523 -0.000001222 -0.000000028 18 6 -0.000001195 -0.000000848 -0.000000063 19 6 -0.000001353 -0.000000549 -0.000000016 20 6 -0.000001030 0.000000287 -0.000000104 21 6 -0.000000034 0.000000525 -0.000000007 22 6 0.000000382 0.000000068 0.000000040 23 6 0.000001070 -0.000000533 0.000000090 24 6 0.000000476 -0.000000304 0.000000036 25 6 0.000000208 -0.000000510 -0.000000001 26 6 0.000000637 -0.000000733 0.000000069 27 6 0.000000364 -0.000000886 0.000000054 28 6 -0.000000336 -0.000000728 0.000000064 29 6 -0.000000757 -0.000000541 -0.000000050 30 6 -0.000000512 -0.000000382 -0.000000040 31 6 -0.000000619 -0.000000937 -0.000000089 32 1 0.000000949 0.000000821 0.000000072 33 1 -0.000000693 0.000001802 -0.000000081 34 1 0.000000529 -0.000000761 0.000000052 35 1 -0.000001503 -0.000001456 -0.000000082 36 1 -0.000000384 0.000000788 -0.000000023 37 1 0.000001504 -0.000000757 0.000000118 38 1 0.000001172 -0.000000781 0.000000097 39 1 0.000000705 -0.000001038 0.000000075 40 1 -0.000001303 -0.000000463 -0.000000080 41 1 -0.000000833 -0.000000213 -0.000000066 42 1 -0.000000313 0.000001524 -0.000000056 43 1 0.000000563 0.000001673 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001802 RMS 0.000000700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000038 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 26 76 80 DE= -2.73D-12 DEPred=-2.37D-11 R= 1.15D-01 Trust test= 1.15D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00209 0.00243 0.00340 0.00856 0.01064 Eigenvalues --- 0.01297 0.01549 0.01594 0.01664 0.01817 Eigenvalues --- 0.01905 0.01938 0.01985 0.02035 0.02104 Eigenvalues --- 0.02132 0.02154 0.02163 0.02185 0.02203 Eigenvalues --- 0.02212 0.02232 0.02246 0.02257 0.02394 Eigenvalues --- 0.02493 0.02538 0.02604 0.02606 0.02769 Eigenvalues --- 0.03192 0.03552 0.04363 0.05174 0.05407 Eigenvalues --- 0.05742 0.05851 0.06446 0.06992 0.07275 Eigenvalues --- 0.07848 0.08108 0.09257 0.10791 0.12487 Eigenvalues --- 0.12794 0.14542 0.15745 0.15853 0.15928 Eigenvalues --- 0.15993 0.16004 0.16011 0.16022 0.16143 Eigenvalues --- 0.16401 0.17503 0.18488 0.19747 0.21067 Eigenvalues --- 0.22001 0.22512 0.22904 0.22962 0.23838 Eigenvalues --- 0.24147 0.24449 0.24626 0.24919 0.25014 Eigenvalues --- 0.25601 0.25799 0.26048 0.26775 0.27915 Eigenvalues --- 0.29550 0.30001 0.30882 0.31686 0.32517 Eigenvalues --- 0.33164 0.33763 0.34356 0.34686 0.34954 Eigenvalues --- 0.35039 0.35200 0.35294 0.35330 0.35414 Eigenvalues --- 0.35428 0.35516 0.35607 0.35838 0.36041 Eigenvalues --- 0.36160 0.36420 0.36689 0.40356 0.42383 Eigenvalues --- 0.42512 0.42996 0.44567 0.45843 0.46443 Eigenvalues --- 0.46592 0.47819 0.48237 0.48994 0.50176 Eigenvalues --- 0.50628 0.51106 0.51721 0.52914 0.53675 Eigenvalues --- 0.54183 0.56864 0.58024 0.58914 0.61117 Eigenvalues --- 0.64651 0.67924 1.28509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.98471435D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09191266D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 -0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 -0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 -0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 -0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 -0.00000 0.00000 -0.00000 -0.00000 2.95666 R22 2.78150 0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80237 0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 0.00000 0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54469 -0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 -0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 -0.00000 0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 0.00000 0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 -0.00000 0.00000 0.00000 0.00000 1.55291 A2 1.86619 0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 -0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 -0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A12 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 0.00000 0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90441 -0.00000 0.00000 -0.00000 -0.00000 1.90441 A18 1.95828 -0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A20 1.90840 0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 0.00000 0.00000 0.00000 0.00000 1.97400 A22 2.01216 -0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 0.00000 0.00000 -0.00000 -0.00000 2.00480 A24 2.11732 -0.00000 0.00000 0.00000 0.00000 2.11732 A25 2.10779 -0.00000 0.00000 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-0.00000 -0.00000 -0.00717 D96 3.13519 0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 0.00000 -0.00000 -0.00000 -0.01126 D101 -0.00155 0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13370 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 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 0.000018 0.000004 NO Predicted change in Energy=-6.807368D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675940 5.266865 7.282231 2 9 0 -1.112109 8.030610 3.892199 3 9 0 3.895923 9.710001 3.958762 4 8 0 3.114750 5.646232 4.846708 5 1 0 3.306546 5.419898 3.914991 6 7 0 5.274105 7.430741 0.934997 7 7 0 4.410510 6.014519 2.459433 8 7 0 4.980444 7.078953 3.073791 9 7 0 2.050513 7.512679 8.466842 10 7 0 -0.484141 9.387372 15.401924 11 6 0 4.610250 6.276179 1.179770 12 6 0 5.484042 7.909617 2.148434 13 6 0 4.949455 7.185151 4.522147 14 6 0 3.544678 6.939809 5.041685 15 6 0 2.434310 8.036710 4.932844 16 6 0 1.071789 7.565202 4.585905 17 6 0 0.122047 8.444057 4.215669 18 6 0 0.362441 9.864349 4.399290 19 6 0 1.650027 10.255204 4.347605 20 6 0 2.671526 9.404775 4.441684 21 6 0 3.085491 7.562561 6.293819 22 6 0 2.306300 6.890296 7.353247 23 6 0 1.026383 5.483217 8.854799 24 6 0 1.324874 6.728197 9.334690 25 6 0 0.937751 7.281968 10.646723 26 6 0 0.400399 6.469924 11.652747 27 6 0 0.030977 7.006645 12.875481 28 6 0 0.201126 8.375248 13.112437 29 6 0 0.743924 9.195426 12.117802 30 6 0 1.108006 8.648377 10.897409 31 6 0 -0.177897 8.935545 14.378864 32 1 0 4.264355 5.609167 0.403787 33 1 0 5.980234 8.834825 2.399909 34 1 0 0.846363 6.508842 4.649408 35 1 0 -0.458762 10.489139 4.744713 36 1 0 3.720696 8.340017 6.705880 37 1 0 0.459361 4.694685 9.327251 38 1 0 0.277590 5.404644 11.490602 39 1 0 -0.383025 6.371207 13.650057 40 1 0 0.876391 10.255199 12.304028 41 1 0 1.529294 9.276668 10.121826 42 1 0 5.323219 8.167804 4.797223 43 1 0 5.598901 6.417473 4.951389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186890 0.000000 3 F 5.976222 5.282534 0.000000 4 O 2.854097 4.945977 4.232362 0.000000 5 H 3.744410 5.132334 4.330619 0.977809 0.000000 6 N 7.610291 7.063188 4.029586 4.811316 4.098187 7 N 5.594305 6.051179 4.021116 2.741115 1.921187 8 N 5.649281 6.220503 2.980230 2.945630 2.502402 9 N 2.566571 5.585499 5.343832 4.209703 5.164949 10 N 9.358095 11.606417 12.257039 11.762684 12.730271 11 C 6.846088 6.571202 4.474840 4.009960 3.148697 12 C 6.916766 6.823824 3.006791 4.244660 3.749788 13 C 4.691885 6.152577 2.793242 2.416558 2.486746 14 C 3.363179 4.919028 2.995005 1.377024 1.906902 15 C 3.710362 3.695953 2.425912 2.486927 2.940158 16 C 3.594096 2.338214 3.601278 2.814987 3.169637 17 C 4.681126 1.341161 3.988829 4.145155 4.401930 18 C 5.583322 2.407081 3.564180 5.056470 5.353078 19 C 5.787593 3.575697 2.343607 4.861804 5.129464 20 C 5.116854 4.062777 1.351119 3.806197 4.069385 21 C 2.869497 4.858672 3.274261 2.401521 3.209158 22 C 1.742964 4.996468 4.690433 2.912735 3.870939 23 C 1.715139 5.974091 7.076096 4.522460 5.441035 24 C 2.543879 6.103759 6.663486 4.951393 5.917078 25 C 3.990660 7.098309 7.705514 6.407428 7.375277 26 C 4.709115 8.059128 9.050646 7.373490 8.331934 27 C 6.084174 9.113425 10.087309 8.707559 9.671479 28 C 6.769669 9.319665 9.961067 9.179271 10.147451 29 C 6.299602 8.512473 8.761838 8.431275 9.386573 30 C 4.982638 7.374518 7.552771 7.046339 8.000677 31 C 8.201104 10.567015 11.214914 10.607691 11.575567 32 H 7.357313 6.851187 5.439708 4.589390 3.644416 33 H 7.422557 7.292121 2.745963 4.936086 4.594106 34 H 3.026957 2.593213 4.474844 2.434873 2.788848 35 H 6.186122 2.682910 4.493112 6.019480 6.368924 36 H 3.735970 5.600763 3.074770 3.328689 4.060503 37 H 2.447358 6.567930 8.110735 5.294507 6.158324 38 H 4.436750 8.158596 9.399842 7.228359 8.158719 39 H 6.782928 9.924765 11.107570 9.500472 10.454159 40 H 7.123285 8.925346 8.891472 9.047898 9.983073 41 H 4.915620 6.880256 6.616046 6.597015 7.520513 42 H 5.281416 6.500103 2.262423 3.352329 3.520837 43 H 4.705991 6.982962 3.837471 2.603224 2.706320 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193103 6.625936 6.152854 0.000000 10 N 15.693240 14.242255 13.681131 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821931 15.424072 12 C 1.321297 2.200134 1.341604 7.202010 14.610201 13 C 3.610174 2.432207 1.452574 4.906298 12.358936 14 C 4.482947 2.876430 2.439957 3.780531 11.382289 15 C 4.941094 3.756646 3.294871 3.593195 10.951862 16 C 5.568363 4.251301 4.219066 4.002790 11.078244 17 C 6.191391 5.232393 5.174111 4.760139 11.242314 18 C 6.484459 5.913637 5.553497 4.992486 11.045459 19 C 5.723410 5.400821 4.775233 4.964872 11.291846 20 C 4.792397 4.295022 3.551293 4.490833 11.405499 21 C 5.790024 4.342191 3.767400 2.407426 9.951372 22 C 7.091817 5.398528 5.049790 1.301108 8.877114 23 C 9.195610 7.255019 7.183385 2.306094 7.771034 24 C 9.308321 7.569653 7.258449 1.376635 6.866956 25 C 10.636904 8.983218 8.586843 2.458322 5.391330 26 C 11.812974 10.040190 9.744035 3.736336 4.832209 27 C 13.047812 11.342781 10.980691 4.875520 3.509434 28 C 13.225629 11.695232 11.193600 5.074033 2.595330 29 C 12.193923 10.809538 10.208902 4.227094 3.511474 30 C 10.866861 9.436270 8.869491 2.843552 4.834429 31 C 14.585140 13.101859 12.564238 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575389 16.179220 33 H 2.148496 3.228266 2.129973 7.348364 14.530859 34 H 5.852491 4.212302 4.460743 4.126799 11.210388 35 H 7.532164 6.996752 6.633726 5.386096 10.714042 36 H 6.045076 4.890409 4.045901 2.564174 9.715904 37 H 10.054734 8.032463 8.076551 3.348605 7.733897 38 H 11.852891 9.950628 9.785849 4.090256 5.633898 39 H 13.957022 12.179297 11.879608 5.838731 3.489487 40 H 12.512885 11.286692 10.589101 4.860450 3.493012 41 H 10.091030 8.812224 8.149551 2.474328 5.652045 42 H 3.932234 3.306802 2.067198 4.960433 12.152056 43 H 4.154950 2.790070 2.084566 5.113604 12.451402 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615599 1.517732 0.000000 15 C 4.681853 4.131580 2.686965 1.564595 0.000000 16 C 5.077799 5.052511 3.896768 2.591145 1.482953 17 C 5.836124 5.771488 4.998264 3.828769 2.454961 18 C 6.425274 5.926055 5.313558 4.369466 2.813820 19 C 5.884788 5.003779 4.510202 3.881146 2.424731 20 C 4.918012 3.924886 3.181535 2.682993 1.472790 21 C 5.489368 4.801844 2.599158 1.471908 1.581489 22 C 6.617940 6.182809 3.884371 2.622852 2.681231 23 C 8.507582 8.410319 6.087606 4.796176 4.887158 24 C 8.803450 8.386698 6.042100 4.837582 4.724331 25 C 10.204021 9.658344 7.322129 6.191090 5.954640 26 C 11.289094 10.874195 8.488282 7.335764 7.193658 27 C 12.581453 12.067345 9.695436 8.585973 8.361969 28 C 12.893215 12.179301 9.887166 8.853071 8.485721 29 C 11.962901 11.113519 8.911884 7.937472 7.471522 30 C 10.598375 9.810200 7.585627 6.568568 6.140786 31 C 14.290369 13.516415 11.247599 10.248094 9.841687 32 H 1.080138 3.134247 4.462508 4.878384 5.454758 33 H 3.148375 1.079562 2.878858 4.062265 4.430161 34 H 5.124389 5.452074 4.160404 2.760529 2.221777 35 H 7.493513 6.979364 6.341506 5.358496 3.797324 36 H 5.965620 4.905603 2.759032 2.181997 2.211434 37 H 9.279679 9.333735 7.032239 5.738104 5.863477 38 H 11.218055 10.984449 8.576473 7.390475 7.388058 39 H 13.433163 13.002942 10.602669 9.479147 9.311341 40 H 12.390456 11.395976 9.304446 8.417434 7.853862 41 H 9.922479 9.004656 6.886825 5.943948 5.411292 42 H 4.143976 2.666197 1.086726 2.175073 2.895060 43 H 3.901602 3.177458 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332495 0.000000 21 C 2.640449 3.725285 4.037631 3.619203 2.644905 22 C 3.104463 4.126685 4.620545 4.559297 3.864349 23 C 4.749755 5.577269 6.283843 6.593602 6.128678 24 C 4.828621 5.531306 5.926204 6.116905 5.737513 25 C 6.068913 6.585916 6.784548 7.001883 6.783421 26 C 7.182664 7.699664 8.008508 8.321961 8.109921 27 C 8.373311 8.778770 8.951098 9.268179 9.157099 28 C 8.609063 8.897386 8.840949 9.080520 9.074402 29 C 7.713274 7.962097 7.756830 7.894309 7.917213 30 C 6.403878 6.757183 6.652819 6.765768 6.685292 31 C 9.967025 10.179492 10.037257 10.281486 10.348282 32 H 5.613258 6.302837 7.021079 6.631294 5.766138 33 H 5.521174 6.145571 6.051202 4.955976 3.929534 34 H 1.082010 2.111355 3.399436 3.843460 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377471 4.349921 3.676557 2.713125 37 H 5.576315 6.348216 7.142801 7.558699 7.137743 38 H 7.278296 7.885866 8.377522 8.742650 8.450990 39 H 9.257480 9.672615 9.916372 10.283693 10.164986 40 H 8.175798 8.322910 7.931064 7.993947 8.109389 41 H 5.812473 6.128318 5.869781 5.857793 5.795267 42 H 4.299121 5.240869 5.257940 4.248733 2.947537 43 H 4.684614 5.885938 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092758 4.721745 3.032155 2.508934 1.400089 27 C 7.277182 5.973751 4.413338 3.780067 2.421859 28 C 7.448059 6.309129 5.212713 4.271646 2.796001 29 C 6.485982 5.518662 4.950502 3.764364 2.421356 30 C 5.126645 4.133745 3.767912 2.485200 1.399609 31 C 8.826253 7.727456 6.624512 5.707398 4.231768 32 H 6.316481 7.332820 9.050962 9.468569 10.898729 33 H 5.016047 6.466417 8.799973 8.614026 9.790196 34 H 2.971213 3.096396 4.332393 4.714759 6.047633 35 H 4.850394 5.234663 6.645128 6.196284 6.860753 36 H 1.085227 2.126333 4.476437 3.904942 4.939078 37 H 4.931834 3.482611 1.080050 2.210053 2.943449 38 H 6.288678 4.841542 2.741227 2.737983 2.161548 39 H 8.219742 6.866712 5.076362 4.654756 3.404988 40 H 6.946441 6.154466 5.889949 4.632262 3.404487 41 H 4.473651 3.736782 4.030949 2.675085 2.145756 42 H 2.759265 4.155368 6.491050 6.216739 7.364352 43 H 3.070924 4.102890 6.084190 6.130024 7.410162 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925190 13.244530 13.626108 12.746483 11.371694 33 H 11.060847 12.184971 12.180623 11.044746 9.796983 34 H 7.017633 8.281361 8.690378 7.937577 6.609356 35 H 8.038234 8.858725 8.655796 7.581728 6.610510 36 H 6.244447 7.311353 7.309760 6.235527 4.948753 37 H 2.926240 4.256596 5.285912 5.303283 4.303233 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871143 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609017 9.726991 9.768401 8.695793 7.430427 43 H 8.481473 9.702584 9.978556 9.090946 7.778190 31 32 33 34 35 31 C 0.000000 32 H 15.036660 0.000000 33 H 13.469524 4.163366 0.000000 34 H 10.079698 5.524253 6.068532 0.000000 35 H 9.762653 8.060124 7.049506 4.189892 0.000000 36 H 8.627187 6.889810 4.887917 3.980461 5.092423 37 H 6.626446 9.743842 9.777979 5.032211 7.444347 38 H 4.584407 11.783615 11.266188 6.953035 8.479465 39 H 2.673774 14.058538 13.157747 9.085264 9.811638 40 H 2.675435 13.216642 11.232019 8.522283 7.679883 41 H 4.599264 10.741108 8.923794 6.170463 5.859676 42 H 11.075176 5.193274 2.573655 4.776635 6.230783 43 H 11.339725 4.807811 3.535400 4.763000 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585208 2.284112 0.000000 39 H 8.302911 4.712429 2.456400 0.000000 40 H 6.564850 6.320952 4.954605 4.299223 0.000000 41 H 4.165123 4.771862 4.293353 4.954500 2.479074 42 H 2.498141 7.499388 8.825800 10.684645 8.971266 43 H 3.209684 6.966423 8.491377 10.557102 9.544189 41 42 43 41 H 0.000000 42 H 6.631353 0.000000 43 H 7.174268 1.778603 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): 0.3240873 0.0641934 0.0618321 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 2862.2131317173 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 = 2862.1790395011 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000026 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 2516 1770. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2495 1722. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001299 -0.000000194 0.000000131 2 9 -0.000000264 -0.000001783 0.000000042 3 9 -0.000001206 0.000000719 -0.000000068 4 8 0.000000961 0.000000411 0.000000112 5 1 0.000001093 0.000000486 0.000000009 6 7 0.000000095 0.000001258 0.000000145 7 7 0.000000564 0.000000942 0.000000094 8 7 0.000000294 0.000001206 -0.000000062 9 7 -0.000000040 0.000000061 -0.000000142 10 7 -0.000000877 -0.000000998 -0.000000001 11 6 0.000000598 0.000001223 -0.000000019 12 6 -0.000000230 0.000001610 -0.000000199 13 6 0.000000190 0.000001336 0.000000019 14 6 0.000000304 0.000000577 0.000000019 15 6 -0.000000268 0.000000256 -0.000000041 16 6 0.000000009 -0.000000694 -0.000000008 17 6 -0.000000493 -0.000001119 0.000000024 18 6 -0.000001206 -0.000001141 -0.000000050 19 6 -0.000001259 -0.000000287 -0.000000094 20 6 -0.000000926 0.000000137 -0.000000148 21 6 0.000000014 0.000000434 0.000000007 22 6 0.000000402 0.000000045 0.000000031 23 6 0.000001138 -0.000000563 0.000000122 24 6 0.000000444 -0.000000376 0.000000032 25 6 0.000000210 -0.000000481 0.000000029 26 6 0.000000606 -0.000000745 0.000000167 27 6 0.000000373 -0.000000725 0.000000047 28 6 -0.000000376 -0.000000702 0.000000116 29 6 -0.000000835 -0.000000645 0.000000076 30 6 -0.000000496 -0.000000300 0.000000009 31 6 -0.000000489 -0.000001067 -0.000000325 32 1 0.000000893 0.000000844 0.000000067 33 1 -0.000000647 0.000001761 -0.000000097 34 1 0.000000513 -0.000000769 0.000000095 35 1 -0.000001550 -0.000001386 -0.000000100 36 1 -0.000000385 0.000000752 -0.000000064 37 1 0.000001516 -0.000000786 0.000000138 38 1 0.000001184 -0.000000809 0.000000086 39 1 0.000000705 -0.000001042 0.000000036 40 1 -0.000001313 -0.000000476 -0.000000112 41 1 -0.000000810 -0.000000209 -0.000000064 42 1 -0.000000308 0.000001561 -0.000000072 43 1 0.000000572 0.000001678 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001783 RMS 0.000000702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000076 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 26 76 81 DE= 1.46D-11 DEPred=-6.81D-12 R=-2.14D+00 Trust test=-2.14D+00 RLast= 6.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00160 0.00228 0.00384 0.00850 0.01006 Eigenvalues --- 0.01297 0.01557 0.01614 0.01682 0.01819 Eigenvalues --- 0.01897 0.01940 0.01970 0.02024 0.02105 Eigenvalues --- 0.02132 0.02153 0.02161 0.02177 0.02203 Eigenvalues --- 0.02210 0.02226 0.02249 0.02257 0.02390 Eigenvalues --- 0.02488 0.02533 0.02601 0.02609 0.02777 Eigenvalues --- 0.03138 0.03685 0.04242 0.05197 0.05457 Eigenvalues --- 0.05812 0.05850 0.06401 0.07004 0.07579 Eigenvalues --- 0.07836 0.08099 0.09249 0.10758 0.12491 Eigenvalues --- 0.13055 0.14421 0.15726 0.15855 0.15921 Eigenvalues --- 0.15994 0.16004 0.16012 0.16023 0.16144 Eigenvalues --- 0.16362 0.17473 0.18610 0.19787 0.21011 Eigenvalues --- 0.22002 0.22597 0.22907 0.23017 0.23830 Eigenvalues --- 0.24197 0.24430 0.24628 0.24925 0.25015 Eigenvalues --- 0.25531 0.25757 0.26037 0.26670 0.27914 Eigenvalues --- 0.29502 0.30015 0.30791 0.31627 0.32564 Eigenvalues --- 0.33109 0.33590 0.34356 0.34661 0.34989 Eigenvalues --- 0.35043 0.35199 0.35284 0.35325 0.35415 Eigenvalues --- 0.35431 0.35515 0.35613 0.35840 0.36039 Eigenvalues --- 0.36192 0.36444 0.36565 0.40325 0.42457 Eigenvalues --- 0.42475 0.43234 0.44331 0.45845 0.46417 Eigenvalues --- 0.46625 0.47825 0.48358 0.48939 0.50099 Eigenvalues --- 0.50546 0.51106 0.51744 0.52911 0.53788 Eigenvalues --- 0.54134 0.56841 0.58029 0.58988 0.61006 Eigenvalues --- 0.64630 0.68926 1.28502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.12817496D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28175 0.71825 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 -0.00000 0.00000 -0.00000 3.29372 R2 3.24114 -0.00000 -0.00000 0.00000 0.00000 3.24114 R3 2.53443 -0.00000 0.00000 -0.00000 0.00000 2.53443 R4 2.55325 -0.00000 -0.00000 0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 -0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 0.00000 -0.00000 0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 -0.00000 0.00000 0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 0.00000 2.74497 R13 2.45874 -0.00000 -0.00000 0.00000 -0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 -0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 0.00000 0.00000 -0.00000 0.00000 2.95666 R22 2.78150 0.00000 -0.00000 0.00000 -0.00000 2.78150 R23 2.80238 -0.00000 -0.00000 0.00000 -0.00000 2.80238 R24 2.78317 -0.00000 -0.00000 0.00000 -0.00000 2.78317 R25 2.98858 -0.00000 -0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 -0.00000 -0.00000 0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 -0.00000 0.00000 2.54469 R30 2.05629 0.00000 0.00000 -0.00000 0.00000 2.05629 R31 2.51805 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 -0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.084349D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675969 5.266853 7.282242 2 9 0 -1.112108 8.030615 3.892226 3 9 0 3.895928 9.709997 3.958765 4 8 0 3.114752 5.646229 4.846706 5 1 0 3.306540 5.419899 3.914986 6 7 0 5.274092 7.430748 0.934989 7 7 0 4.410491 6.014527 2.459422 8 7 0 4.980438 7.078953 3.073783 9 7 0 2.050521 7.512675 8.466843 10 7 0 -0.484174 9.387385 15.401906 11 6 0 4.610228 6.276191 1.179760 12 6 0 5.484039 7.909617 2.148427 13 6 0 4.949458 7.185145 4.522139 14 6 0 3.544684 6.939805 5.041684 15 6 0 2.434317 8.036709 4.932852 16 6 0 1.071793 7.565203 4.585921 17 6 0 0.122050 8.444060 4.215689 18 6 0 0.362448 9.864350 4.399308 19 6 0 1.650034 10.255204 4.347616 20 6 0 2.671533 9.404773 4.441691 21 6 0 3.085504 7.562555 6.293822 22 6 0 2.306315 6.890289 7.353251 23 6 0 1.026406 5.483207 8.854806 24 6 0 1.324885 6.728192 9.334692 25 6 0 0.937754 7.281966 10.646722 26 6 0 0.400397 6.469925 11.652745 27 6 0 0.030967 7.006649 12.875475 28 6 0 0.201111 8.375254 13.112427 29 6 0 0.743913 9.195429 12.117792 30 6 0 1.108003 8.648377 10.897404 31 6 0 -0.177922 8.935555 14.378849 32 1 0 4.264322 5.609185 0.403776 33 1 0 5.980241 8.834819 2.399903 34 1 0 0.846365 6.508844 4.649427 35 1 0 -0.458752 10.489143 4.744733 36 1 0 3.720713 8.340009 6.705881 37 1 0 0.459389 4.694673 9.327261 38 1 0 0.277591 5.404644 11.490603 39 1 0 -0.383040 6.371214 13.650050 40 1 0 0.876376 10.255204 12.304015 41 1 0 1.529295 9.276666 10.121821 42 1 0 5.323226 8.167797 4.797217 43 1 0 5.598905 6.417464 4.951374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186902 0.000000 3 F 5.976223 5.282536 0.000000 4 O 2.854095 4.945976 4.232361 0.000000 5 H 3.744409 5.132330 4.330616 0.977809 0.000000 6 N 7.610293 7.063190 4.029582 4.811318 4.098190 7 N 5.594302 6.051169 4.021106 2.741114 1.921186 8 N 5.649279 6.220501 2.980226 2.945630 2.502403 9 N 2.566571 5.585481 5.343830 4.209703 5.164949 10 N 9.358095 11.606371 12.257033 11.762685 12.730271 11 C 6.846088 6.571195 4.474831 4.009961 3.148698 12 C 6.916766 6.823829 3.006790 4.244662 3.749791 13 C 4.691881 6.152577 2.793240 2.416558 2.486747 14 C 3.363177 4.919027 2.995004 1.377024 1.906902 15 C 3.710367 3.695953 2.425911 2.486927 2.940156 16 C 3.594104 2.338214 3.601278 2.814987 3.169634 17 C 4.681138 1.341161 3.988829 4.145154 4.401925 18 C 5.583334 2.407080 3.564181 5.056470 5.353073 19 C 5.787603 3.575697 2.343607 4.861804 5.129459 20 C 5.116860 4.062778 1.351119 3.806196 4.069382 21 C 2.869497 4.858672 3.274261 2.401521 3.209157 22 C 1.742964 4.996464 4.690432 2.912735 3.870939 23 C 1.715139 5.974088 7.076096 4.522459 5.441034 24 C 2.543879 6.103743 6.663484 4.951393 5.917077 25 C 3.990660 7.098283 7.705511 6.407429 7.375277 26 C 4.709115 8.059099 9.050643 7.373491 8.331935 27 C 6.084174 9.113390 10.087306 8.707560 9.671480 28 C 6.769669 9.319626 9.961062 9.179272 10.147450 29 C 6.299602 8.512435 8.761833 8.431275 9.386571 30 C 4.982638 7.374486 7.552766 7.046338 8.000675 31 C 8.201104 10.566971 11.214908 10.607691 11.575566 32 H 7.357313 6.851176 5.439698 4.589391 3.644416 33 H 7.422558 7.292132 2.745969 4.936089 4.594109 34 H 3.026962 2.593213 4.474844 2.434873 2.788847 35 H 6.186137 2.682910 4.493112 6.019481 6.368920 36 H 3.735968 5.600763 3.074771 3.328689 4.060502 37 H 2.447358 6.567930 8.110735 5.294505 6.158323 38 H 4.436750 8.158573 9.399841 7.228362 8.158721 39 H 6.782928 9.924730 11.107567 9.500475 10.454160 40 H 7.123285 8.925304 8.891465 9.047897 9.983070 41 H 4.915620 6.880226 6.616041 6.597014 7.520509 42 H 5.281412 6.500104 2.262424 3.352329 3.520838 43 H 4.705983 6.982961 3.837470 2.603223 2.706321 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193104 6.625934 6.152855 0.000000 10 N 15.693239 14.242254 13.681135 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821928 15.424068 12 C 1.321297 2.200134 1.341604 7.202013 14.610204 13 C 3.610174 2.432207 1.452574 4.906302 12.358946 14 C 4.482948 2.876428 2.439957 3.780531 11.382291 15 C 4.941095 3.756639 3.294870 3.593188 10.951849 16 C 5.568367 4.251294 4.219065 4.002777 11.078218 17 C 6.191391 5.232382 5.174108 4.760125 11.242279 18 C 6.484456 5.913624 5.553493 4.992475 11.045426 19 C 5.723405 5.400809 4.775229 4.964865 11.291824 20 C 4.792395 4.295012 3.551289 4.490828 11.405486 21 C 5.790024 4.342188 3.767399 2.407426 9.951372 22 C 7.091818 5.398525 5.049790 1.301108 8.877114 23 C 9.195611 7.255017 7.183384 2.306094 7.771034 24 C 9.308321 7.569651 7.258450 1.376635 6.866956 25 C 10.636904 8.983216 8.586845 2.458322 5.391330 26 C 11.812976 10.040191 9.744039 3.736337 4.832209 27 C 13.047813 11.342781 10.980695 4.875520 3.509434 28 C 13.225628 11.695231 11.193603 5.074033 2.595330 29 C 12.193921 10.809535 10.208904 4.227093 3.511473 30 C 10.866859 9.436266 8.869492 2.843552 4.834429 31 C 14.585139 13.101857 12.564242 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575385 16.179212 33 H 2.148496 3.228266 2.129973 7.348369 14.530866 34 H 5.852498 4.212300 4.460745 4.126783 11.210358 35 H 7.532160 6.996740 6.633722 5.386085 10.714002 36 H 6.045076 4.890406 4.045900 2.564178 9.715910 37 H 10.054735 8.032461 8.076550 3.348605 7.733897 38 H 11.852894 9.950630 9.785854 4.090257 5.633898 39 H 13.957024 12.179298 11.879613 5.838732 3.489487 40 H 12.512882 11.286687 10.589102 4.860450 3.493012 41 H 10.091026 8.812219 8.149551 2.474327 5.652045 42 H 3.932233 3.306802 2.067198 4.960437 12.152066 43 H 4.154949 2.790073 2.084566 5.113613 12.451421 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615601 1.517732 0.000000 15 C 4.681849 4.131584 2.686965 1.564595 0.000000 16 C 5.077795 5.052516 3.896768 2.591145 1.482953 17 C 5.836116 5.771492 4.998264 3.828769 2.454961 18 C 6.425263 5.926056 5.313557 4.369466 2.813820 19 C 5.884777 5.003779 4.510201 3.881147 2.424731 20 C 4.918003 3.924888 3.181534 2.682993 1.472790 21 C 5.489366 4.801845 2.599158 1.471908 1.581488 22 C 6.617939 6.182811 3.884371 2.622851 2.681230 23 C 8.507581 8.410320 6.087605 4.796176 4.887158 24 C 8.803448 8.386700 6.042103 4.837583 4.724326 25 C 10.204019 9.658347 7.322135 6.191091 5.954632 26 C 11.289093 10.874199 8.488289 7.335766 7.193651 27 C 12.581452 12.067349 9.695444 8.585974 8.361960 28 C 12.893212 12.179304 9.887174 8.853072 8.485710 29 C 11.962896 11.113521 8.911891 7.937472 7.471510 30 C 10.598370 9.810201 7.585633 6.568568 6.140775 31 C 14.290365 13.516419 11.247608 10.248095 9.841675 32 H 1.080138 3.134247 4.462508 4.878383 5.454752 33 H 3.148375 1.079562 2.878858 4.062269 4.430168 34 H 5.124391 5.452082 4.160404 2.760529 2.221777 35 H 7.493501 6.979365 6.341505 5.358496 3.797324 36 H 5.965618 4.905604 2.759031 2.181997 2.211434 37 H 9.279678 9.333736 7.032238 5.738103 5.863478 38 H 11.218057 10.984455 8.576480 7.390478 7.388053 39 H 13.433163 13.002947 10.602678 9.479149 9.311332 40 H 12.390449 11.395978 9.304453 8.417434 7.853849 41 H 9.922472 9.004657 6.886829 5.943947 5.411281 42 H 4.143975 2.666197 1.086726 2.175073 2.895061 43 H 3.901604 3.177456 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332495 0.000000 21 C 2.640448 3.725285 4.037633 3.619206 2.644906 22 C 3.104460 4.126683 4.620545 4.559298 3.864349 23 C 4.749752 5.577268 6.283846 6.593606 6.128679 24 C 4.828610 5.531294 5.926196 6.116900 5.737509 25 C 6.068895 6.585895 6.784531 7.001873 6.783414 26 C 7.182647 7.699643 8.008491 8.321950 8.109914 27 C 8.373291 8.778744 8.951075 9.268164 9.157090 28 C 8.609040 8.897356 8.840921 9.080502 9.074391 29 C 7.713250 7.962067 7.756802 7.894291 7.917201 30 C 6.403857 6.757157 6.652796 6.765753 6.685281 31 C 9.967000 10.179459 10.037226 10.281466 10.348269 32 H 5.613251 6.302825 7.021063 6.631279 5.766127 33 H 5.521183 6.145581 6.051211 4.955983 3.929541 34 H 1.082010 2.111355 3.399435 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480134 4.377472 4.349924 3.676561 2.713127 37 H 5.576314 6.348217 7.142806 7.558704 7.137745 38 H 7.278283 7.885849 8.377508 8.742643 8.450985 39 H 9.257461 9.672589 9.916349 10.283679 10.164978 40 H 8.175773 8.322877 7.931033 7.993925 8.109375 41 H 5.812452 6.128293 5.869758 5.857778 5.795257 42 H 4.299122 5.240870 5.257941 4.248734 2.947539 43 H 4.684613 5.885937 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032155 2.508934 1.400089 27 C 7.277183 5.973751 4.413338 3.780067 2.421859 28 C 7.448059 6.309129 5.212713 4.271646 2.796001 29 C 6.485982 5.518661 4.950502 3.764364 2.421356 30 C 5.126645 4.133744 3.767912 2.485200 1.399609 31 C 8.826253 7.727456 6.624512 5.707398 4.231768 32 H 6.316479 7.332818 9.050961 9.468565 10.898724 33 H 5.016050 6.466420 8.799975 8.614031 9.790202 34 H 2.971210 3.096389 4.332385 4.714744 6.047612 35 H 4.850397 5.234664 6.645133 6.196276 6.860735 36 H 1.085227 2.126334 4.476437 3.904945 4.939083 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288680 4.841543 2.741226 2.737983 2.161548 39 H 8.219744 6.866713 5.076362 4.654756 3.404988 40 H 6.946440 6.154465 5.889949 4.632262 3.404487 41 H 4.473650 3.736781 4.030950 2.675085 2.145756 42 H 2.759265 4.155368 6.491049 6.216742 7.364358 43 H 3.070925 4.102892 6.084190 6.130031 7.410174 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925188 13.244526 13.626101 12.746474 11.371687 33 H 11.060854 12.184977 12.180629 11.044752 9.796988 34 H 7.017612 8.281337 8.690352 7.937551 6.609332 35 H 8.038214 8.858699 8.655764 7.581695 6.610484 36 H 6.244452 7.311358 7.309766 6.235532 4.948758 37 H 2.926239 4.256595 5.285912 5.303284 4.303234 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609024 9.727000 9.768410 8.695801 7.430433 43 H 8.481487 9.702600 9.978572 9.090962 7.778203 31 32 33 34 35 31 C 0.000000 32 H 15.036653 0.000000 33 H 13.469531 4.163366 0.000000 34 H 10.079670 5.524253 6.068543 0.000000 35 H 9.762617 8.060107 7.049514 4.189892 0.000000 36 H 8.627193 6.889807 4.887919 3.980459 5.092427 37 H 6.626446 9.743841 9.777980 5.032206 7.444355 38 H 4.584407 11.783615 11.266195 6.953017 8.479451 39 H 2.673774 14.058536 13.157754 9.085240 9.811612 40 H 2.675435 13.216632 11.232024 8.522255 7.679846 41 H 4.599264 10.741098 8.923798 6.170440 5.859651 42 H 11.075186 5.193274 2.573655 4.776637 6.230784 43 H 11.339744 4.807814 3.535397 4.762999 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585212 2.284110 0.000000 39 H 8.302916 4.712428 2.456400 0.000000 40 H 6.564855 6.320953 4.954605 4.299223 0.000000 41 H 4.165127 4.771864 4.293353 4.954500 2.479074 42 H 2.498140 7.499386 8.825807 10.684654 8.971274 43 H 3.209685 6.966420 8.491389 10.557119 9.544205 41 42 43 41 H 0.000000 42 H 6.631358 0.000000 43 H 7.174279 1.778603 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): 0.3240882 0.0641935 0.0618321 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 2862.2137493740 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 = 2862.1796571439 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000022 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1295. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3309 2659. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 3. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3331 1227. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001115 -0.000000202 0.000000046 2 9 -0.000000254 -0.000001795 -0.000000016 3 9 -0.000001148 0.000000764 -0.000000066 4 8 0.000000970 0.000000402 0.000000060 5 1 0.000001094 0.000000469 0.000000072 6 7 0.000000064 0.000001348 0.000000020 7 7 0.000000813 0.000000918 0.000000060 8 7 0.000000215 0.000001301 -0.000000037 9 7 0.000000138 -0.000000036 0.000000075 10 7 -0.000000762 -0.000001065 -0.000000020 11 6 0.000000671 0.000001023 0.000000033 12 6 -0.000000368 0.000001619 -0.000000092 13 6 0.000000153 0.000001335 -0.000000034 14 6 0.000000281 0.000000653 0.000000025 15 6 -0.000000241 0.000000085 -0.000000017 16 6 -0.000000046 -0.000000633 -0.000000001 17 6 -0.000000442 -0.000001182 0.000000004 18 6 -0.000001203 -0.000000991 -0.000000075 19 6 -0.000001368 -0.000000391 -0.000000067 20 6 -0.000000926 0.000000173 -0.000000093 21 6 0.000000017 0.000000460 0.000000005 22 6 0.000000364 0.000000073 0.000000011 23 6 0.000001059 -0.000000479 0.000000079 24 6 0.000000488 -0.000000337 0.000000036 25 6 0.000000181 -0.000000492 0.000000016 26 6 0.000000634 -0.000000724 0.000000036 27 6 0.000000377 -0.000000931 0.000000044 28 6 -0.000000298 -0.000000790 -0.000000012 29 6 -0.000000722 -0.000000504 -0.000000094 30 6 -0.000000526 -0.000000403 -0.000000055 31 6 -0.000000675 -0.000000855 0.000000054 32 1 0.000000969 0.000000802 0.000000056 33 1 -0.000000716 0.000001796 -0.000000090 34 1 0.000000530 -0.000000770 0.000000043 35 1 -0.000001522 -0.000001414 -0.000000091 36 1 -0.000000401 0.000000777 -0.000000048 37 1 0.000001498 -0.000000767 0.000000119 38 1 0.000001171 -0.000000785 0.000000101 39 1 0.000000715 -0.000001052 0.000000094 40 1 -0.000001298 -0.000000446 -0.000000072 41 1 -0.000000844 -0.000000205 -0.000000057 42 1 -0.000000323 0.000001557 -0.000000057 43 1 0.000000568 0.000001695 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001796 RMS 0.000000701 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 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 26 76 82 DE= 2.00D-11 DEPred=-2.08D-11 R=-9.60D-01 Trust test=-9.60D-01 RLast= 4.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00160 0.00278 0.00351 0.00825 0.01022 Eigenvalues --- 0.01298 0.01522 0.01561 0.01669 0.01816 Eigenvalues --- 0.01907 0.01939 0.02000 0.02033 0.02105 Eigenvalues --- 0.02136 0.02153 0.02164 0.02188 0.02206 Eigenvalues --- 0.02215 0.02243 0.02256 0.02270 0.02398 Eigenvalues --- 0.02487 0.02528 0.02602 0.02611 0.02679 Eigenvalues --- 0.03297 0.03559 0.04357 0.05195 0.05433 Eigenvalues --- 0.05715 0.05871 0.06496 0.07009 0.07112 Eigenvalues --- 0.07826 0.08083 0.09260 0.10811 0.12571 Eigenvalues --- 0.12665 0.14543 0.15753 0.15861 0.15919 Eigenvalues --- 0.15995 0.16004 0.16011 0.16041 0.16148 Eigenvalues --- 0.16394 0.17508 0.18348 0.19715 0.21128 Eigenvalues --- 0.21998 0.22432 0.22895 0.22974 0.23828 Eigenvalues --- 0.24134 0.24467 0.24614 0.24937 0.25017 Eigenvalues --- 0.25573 0.25849 0.26166 0.26888 0.27895 Eigenvalues --- 0.29640 0.30040 0.31043 0.31749 0.32533 Eigenvalues --- 0.33112 0.33596 0.34376 0.34636 0.34908 Eigenvalues --- 0.35011 0.35196 0.35285 0.35324 0.35413 Eigenvalues --- 0.35427 0.35511 0.35609 0.35832 0.36051 Eigenvalues --- 0.36199 0.36385 0.36653 0.40691 0.42480 Eigenvalues --- 0.42665 0.43206 0.44720 0.45848 0.46459 Eigenvalues --- 0.46602 0.47779 0.48225 0.49115 0.50067 Eigenvalues --- 0.50850 0.51173 0.51877 0.52948 0.53675 Eigenvalues --- 0.54177 0.56847 0.58091 0.58871 0.60847 Eigenvalues --- 0.64630 0.67876 1.28524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.33828774D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48878 0.51122 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 -0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 0.00000 -0.00000 0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 -0.00000 0.00000 0.00000 1.84779 R6 2.60220 0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 0.00000 0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 0.00000 0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 0.00000 -0.00000 2.74497 R13 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-0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 -0.00000 0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.530656D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675950 5.266862 7.282235 2 9 0 -1.112107 8.030615 3.892200 3 9 0 3.895929 9.709998 3.958766 4 8 0 3.114748 5.646232 4.846708 5 1 0 3.306541 5.419899 3.914990 6 7 0 5.274103 7.430741 0.934996 7 7 0 4.410500 6.014522 2.459431 8 7 0 4.980442 7.078951 3.073790 9 7 0 2.050513 7.512680 8.466842 10 7 0 -0.484148 9.387371 15.401923 11 6 0 4.610241 6.276182 1.179769 12 6 0 5.484043 7.909614 2.148434 13 6 0 4.949455 7.185148 4.522146 14 6 0 3.544678 6.939808 5.041686 15 6 0 2.434312 8.036712 4.932847 16 6 0 1.071790 7.565205 4.585909 17 6 0 0.122050 8.444061 4.215669 18 6 0 0.362446 9.864352 4.399286 19 6 0 1.650033 10.255206 4.347600 20 6 0 2.671530 9.404775 4.441684 21 6 0 3.085494 7.562561 6.293820 22 6 0 2.306303 6.890296 7.353248 23 6 0 1.026391 5.483214 8.854802 24 6 0 1.324876 6.728196 9.334691 25 6 0 0.937751 7.281967 10.646723 26 6 0 0.400405 6.469922 11.652750 27 6 0 0.030982 7.006643 12.875483 28 6 0 0.201122 8.375247 13.112436 29 6 0 0.743913 9.195427 12.117799 30 6 0 1.107997 8.648379 10.897407 31 6 0 -0.177903 8.935544 14.378862 32 1 0 4.264340 5.609173 0.403785 33 1 0 5.980242 8.834818 2.399909 34 1 0 0.846361 6.508846 4.649416 35 1 0 -0.458757 10.489146 4.744703 36 1 0 3.720700 8.340016 6.705881 37 1 0 0.459371 4.694681 9.327255 38 1 0 0.277604 5.404640 11.490607 39 1 0 -0.383016 6.371204 13.650060 40 1 0 0.876374 10.255202 12.304023 41 1 0 1.529280 9.276671 10.121822 42 1 0 5.323222 8.167800 4.797223 43 1 0 5.598900 6.417467 4.951386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186900 0.000000 3 F 5.976221 5.282536 0.000000 4 O 2.854094 4.945975 4.232361 0.000000 5 H 3.744407 5.132330 4.330617 0.977809 0.000000 6 N 7.610290 7.063185 4.029586 4.811317 4.098188 7 N 5.594301 6.051169 4.021111 2.741114 1.921186 8 N 5.649278 6.220499 2.980228 2.945630 2.502402 9 N 2.566571 5.585497 5.343830 4.209702 5.164948 10 N 9.358095 11.606414 12.257039 11.762683 12.730270 11 C 6.846086 6.571193 4.474836 4.009960 3.148697 12 C 6.916765 6.823823 3.006791 4.244661 3.749789 13 C 4.691881 6.152575 2.793239 2.416558 2.486747 14 C 3.363177 4.919027 2.995004 1.377024 1.906902 15 C 3.710365 3.695953 2.425911 2.486927 2.940157 16 C 3.594101 2.338214 3.601279 2.814987 3.169635 17 C 4.681135 1.341161 3.988830 4.145154 4.401925 18 C 5.583333 2.407080 3.564180 5.056470 5.353074 19 C 5.787601 3.575697 2.343607 4.861804 5.129460 20 C 5.116858 4.062777 1.351119 3.806196 4.069383 21 C 2.869497 4.858673 3.274259 2.401521 3.209157 22 C 1.742964 4.996470 4.690431 2.912734 3.870938 23 C 1.715139 5.974098 7.076095 4.522458 5.441032 24 C 2.543879 6.103760 6.663485 4.951391 5.917076 25 C 3.990660 7.098308 7.705513 6.407427 7.375276 26 C 4.709115 8.059131 9.050645 7.373488 8.331932 27 C 6.084174 9.113427 10.087309 8.707557 9.671477 28 C 6.769669 9.319662 9.961067 9.179270 10.147449 29 C 6.299602 8.512466 8.761838 8.431275 9.386572 30 C 4.982639 7.374511 7.552770 7.046338 8.000676 31 C 8.201104 10.567011 11.214914 10.607690 11.575566 32 H 7.357311 6.851175 5.439704 4.589390 3.644416 33 H 7.422557 7.292125 2.745967 4.936088 4.594107 34 H 3.026959 2.593213 4.474845 2.434873 2.788848 35 H 6.186137 2.682909 4.493112 6.019481 6.368921 36 H 3.735969 5.600764 3.074768 3.328689 4.060502 37 H 2.447358 6.567939 8.110734 5.294504 6.158322 38 H 4.436749 8.158604 9.399841 7.228356 8.158716 39 H 6.782927 9.924770 11.107570 9.500470 10.454157 40 H 7.123286 8.925335 8.891472 9.047898 9.983072 41 H 4.915621 6.880245 6.616046 6.597016 7.520512 42 H 5.281413 6.500103 2.262421 3.352329 3.520837 43 H 4.705985 6.982961 3.837469 2.603223 2.706320 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193104 6.625934 6.152854 0.000000 10 N 15.693241 14.242254 13.681133 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821929 15.424071 12 C 1.321297 2.200134 1.341604 7.202012 14.610203 13 C 3.610174 2.432207 1.452574 4.906299 12.358939 14 C 4.482948 2.876429 2.439957 3.780530 11.382290 15 C 4.941095 3.756642 3.294871 3.593193 10.951860 16 C 5.568364 4.251296 4.219065 4.002786 11.078239 17 C 6.191388 5.232384 5.174107 4.760138 11.242312 18 C 6.484453 5.913626 5.553492 4.992489 11.045463 19 C 5.723404 5.400812 4.775229 4.964875 11.291851 20 C 4.792395 4.295016 3.551290 4.490833 11.405500 21 C 5.790024 4.342189 3.767399 2.407426 9.951372 22 C 7.091817 5.398525 5.049789 1.301108 8.877115 23 C 9.195610 7.255016 7.183383 2.306094 7.771033 24 C 9.308320 7.569650 7.258448 1.376635 6.866956 25 C 10.636904 8.983216 8.586843 2.458323 5.391330 26 C 11.812973 10.040188 9.744034 3.736336 4.832209 27 C 13.047812 11.342779 10.980690 4.875520 3.509434 28 C 13.225629 11.695230 11.193601 5.074034 2.595330 29 C 12.193925 10.809537 10.208905 4.227094 3.511473 30 C 10.866862 9.436269 8.869493 2.843553 4.834429 31 C 14.585141 13.101857 12.564239 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575387 16.179217 33 H 2.148496 3.228266 2.129973 7.348367 14.530864 34 H 5.852495 4.212301 4.460744 4.126791 11.210378 35 H 7.532157 6.996742 6.633721 5.386102 10.714050 36 H 6.045076 4.890407 4.045901 2.564176 9.715907 37 H 10.054734 8.032460 8.076549 3.348605 7.733896 38 H 11.852889 9.950624 9.785847 4.090255 5.633898 39 H 13.957022 12.179294 11.879607 5.838731 3.489486 40 H 12.512888 11.286691 10.589104 4.860451 3.493012 41 H 10.091032 8.812223 8.149554 2.474329 5.652045 42 H 3.932234 3.306802 2.067198 4.960435 12.152060 43 H 4.154949 2.790072 2.084566 5.113607 12.451407 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615601 1.517732 0.000000 15 C 4.681851 4.131582 2.686966 1.564596 0.000000 16 C 5.077796 5.052513 3.896768 2.591145 1.482953 17 C 5.836116 5.771488 4.998263 3.828769 2.454961 18 C 6.425264 5.926052 5.313556 4.369467 2.813820 19 C 5.884779 5.003776 4.510201 3.881147 2.424731 20 C 4.918006 3.924886 3.181534 2.682993 1.472789 21 C 5.489366 4.801845 2.599158 1.471908 1.581489 22 C 6.617939 6.182810 3.884370 2.622851 2.681231 23 C 8.507580 8.410319 6.087604 4.796175 4.887159 24 C 8.803448 8.386699 6.042100 4.837582 4.724330 25 C 10.204020 9.658346 7.322130 6.191090 5.954639 26 C 11.289092 10.874195 8.488281 7.335763 7.193658 27 C 12.581451 12.067345 9.695436 8.585972 8.361968 28 C 12.893214 12.179303 9.887168 8.853071 8.485719 29 C 11.962900 11.113523 8.911888 7.937473 7.471520 30 C 10.598373 9.810203 7.585631 6.568569 6.140784 31 C 14.290367 13.516418 11.247602 10.248094 9.841686 32 H 1.080138 3.134247 4.462508 4.878383 5.454755 33 H 3.148375 1.079562 2.878858 4.062268 4.430166 34 H 5.124390 5.452078 4.160404 2.760529 2.221777 35 H 7.493501 6.979361 6.341506 5.358497 3.797325 36 H 5.965619 4.905604 2.759032 2.181997 2.211434 37 H 9.279677 9.333734 7.032236 5.738102 5.863479 38 H 11.218053 10.984448 8.576470 7.390473 7.388058 39 H 13.433161 13.002942 10.602668 9.479146 9.311341 40 H 12.390455 11.395981 9.304452 8.417436 7.853859 41 H 9.922478 9.004661 6.886831 5.943950 5.411289 42 H 4.143976 2.666197 1.086726 2.175073 2.895061 43 H 3.901603 3.177457 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373265 1.346594 0.000000 20 C 2.442127 2.733845 2.354756 1.332495 0.000000 21 C 2.640449 3.725286 4.037634 3.619207 2.644906 22 C 3.104463 4.126688 4.620550 4.559301 3.864350 23 C 4.749757 5.577276 6.283854 6.593611 6.128681 24 C 4.828619 5.531308 5.926210 6.116911 5.737514 25 C 6.068909 6.585916 6.784554 7.001889 6.783422 26 C 7.182663 7.699668 8.008517 8.321968 8.109923 27 C 8.373309 8.778773 8.951106 9.268186 9.157101 28 C 8.609059 8.897385 8.840953 9.080525 9.074403 29 C 7.713267 7.962093 7.756831 7.894312 7.917214 30 C 6.403872 6.757178 6.652820 6.765771 6.685292 31 C 9.967020 10.179490 10.037261 10.281491 10.348283 32 H 5.613252 6.302826 7.021065 6.631282 5.766131 33 H 5.521179 6.145575 6.051204 4.955978 3.929538 34 H 1.082010 2.111355 3.399435 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377473 4.349926 3.676561 2.713127 37 H 5.576318 6.348224 7.142813 7.558708 7.137747 38 H 7.278298 7.885873 8.377533 8.742659 8.450992 39 H 9.257480 9.672620 9.916382 10.283701 10.164989 40 H 8.175790 8.322902 7.931062 7.993948 8.109389 41 H 5.812464 6.128310 5.869778 5.857794 5.795267 42 H 4.299122 5.240870 5.257940 4.248734 2.947538 43 H 4.684613 5.885937 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092757 4.721745 3.032155 2.508934 1.400089 27 C 7.277182 5.973751 4.413338 3.780067 2.421859 28 C 7.448060 6.309130 5.212713 4.271646 2.796001 29 C 6.485984 5.518662 4.950501 3.764364 2.421356 30 C 5.126647 4.133746 3.767912 2.485200 1.399609 31 C 8.826253 7.727456 6.624511 5.707398 4.231768 32 H 6.316479 7.332818 9.050960 9.468566 10.898726 33 H 5.016049 6.466418 8.799974 8.614029 9.790200 34 H 2.971211 3.096392 4.332390 4.714753 6.047625 35 H 4.850399 5.234671 6.645143 6.196295 6.860763 36 H 1.085227 2.126334 4.476436 3.904943 4.939080 37 H 4.931833 3.482611 1.080050 2.210053 2.943449 38 H 6.288677 4.841542 2.741226 2.737983 2.161548 39 H 8.219742 6.866712 5.076362 4.654756 3.404988 40 H 6.946443 6.154466 5.889948 4.632262 3.404487 41 H 4.473653 3.736783 4.030949 2.675085 2.145756 42 H 2.759265 4.155368 6.491048 6.216739 7.364354 43 H 3.070925 4.102890 6.084187 6.130024 7.410165 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925187 13.244527 13.626105 12.746480 11.371691 33 H 11.060849 12.184973 12.180627 11.044753 9.796989 34 H 7.017627 8.281354 8.690369 7.937566 6.609345 35 H 8.038248 8.858739 8.655805 7.581732 6.610514 36 H 6.244448 7.311354 7.309763 6.235531 4.948757 37 H 2.926240 4.256595 5.285911 5.303283 4.303233 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871143 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609016 9.726992 9.768404 8.695799 7.430432 43 H 8.481473 9.702585 9.978560 9.090953 7.778197 31 32 33 34 35 31 C 0.000000 32 H 15.036657 0.000000 33 H 13.469529 4.163366 0.000000 34 H 10.079688 5.524253 6.068538 0.000000 35 H 9.762662 8.060109 7.049508 4.189892 0.000000 36 H 8.627190 6.889808 4.887919 3.980459 5.092430 37 H 6.626445 9.743839 9.777979 5.032210 7.444364 38 H 4.584407 11.783612 11.266188 6.953031 8.479483 39 H 2.673774 14.058535 13.157748 9.085258 9.811654 40 H 2.675435 13.216639 11.232027 8.522270 7.679883 41 H 4.599264 10.741105 8.923802 6.170451 5.859675 42 H 11.075180 5.193274 2.573656 4.776636 6.230785 43 H 11.339730 4.807812 3.535398 4.762999 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585206 2.284113 0.000000 39 H 8.302911 4.712429 2.456400 0.000000 40 H 6.564855 6.320951 4.954605 4.299223 0.000000 41 H 4.165129 4.771862 4.293353 4.954500 2.479074 42 H 2.498141 7.499386 8.825797 10.684645 8.971273 43 H 3.209685 6.966418 8.491373 10.557101 9.544199 41 42 43 41 H 0.000000 42 H 6.631361 0.000000 43 H 7.174278 1.778603 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): 0.3240875 0.0641934 0.0618321 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 2862.2132404461 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 = 2862.1791482290 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000020 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2142. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1272 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2142. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1947 1826. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001209 -0.000000273 0.000000120 2 9 -0.000000280 -0.000001784 0.000000051 3 9 -0.000001104 0.000000769 -0.000000145 4 8 0.000000960 0.000000395 0.000000046 5 1 0.000001078 0.000000489 0.000000068 6 7 -0.000000020 0.000001373 -0.000000034 7 7 0.000000754 0.000000999 0.000000047 8 7 0.000000238 0.000001271 -0.000000036 9 7 0.000000020 0.000000007 0.000000042 10 7 -0.000000878 -0.000000994 -0.000000037 11 6 0.000000557 0.000001063 0.000000001 12 6 -0.000000173 0.000001515 -0.000000012 13 6 0.000000187 0.000001305 -0.000000006 14 6 0.000000300 0.000000744 -0.000000081 15 6 -0.000000241 -0.000000071 -0.000000035 16 6 -0.000000010 -0.000000657 -0.000000029 17 6 -0.000000426 -0.000001132 -0.000000007 18 6 -0.000001205 -0.000000984 -0.000000028 19 6 -0.000001469 -0.000000345 -0.000000063 20 6 -0.000000926 0.000000182 -0.000000079 21 6 0.000000023 0.000000464 -0.000000008 22 6 0.000000365 0.000000083 0.000000036 23 6 0.000001122 -0.000000529 0.000000105 24 6 0.000000458 -0.000000308 0.000000038 25 6 0.000000232 -0.000000484 0.000000012 26 6 0.000000607 -0.000000739 0.000000077 27 6 0.000000335 -0.000000861 0.000000027 28 6 -0.000000363 -0.000000716 0.000000035 29 6 -0.000000758 -0.000000554 -0.000000019 30 6 -0.000000457 -0.000000385 -0.000000011 31 6 -0.000000545 -0.000000984 -0.000000091 32 1 0.000000922 0.000000840 0.000000061 33 1 -0.000000677 0.000001784 -0.000000090 34 1 0.000000536 -0.000000746 0.000000064 35 1 -0.000001481 -0.000001456 -0.000000057 36 1 -0.000000369 0.000000785 -0.000000041 37 1 0.000001503 -0.000000775 0.000000122 38 1 0.000001152 -0.000000781 0.000000095 39 1 0.000000665 -0.000001043 0.000000052 40 1 -0.000001290 -0.000000468 -0.000000089 41 1 -0.000000803 -0.000000218 -0.000000042 42 1 -0.000000321 0.000001528 -0.000000062 43 1 0.000000574 0.000001691 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001784 RMS 0.000000698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000068 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 26 76 83 DE= 9.09D-13 DEPred=-1.53D-11 R=-5.94D-02 Trust test=-5.94D-02 RLast= 3.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00145 0.00205 0.00317 0.00833 0.01063 Eigenvalues --- 0.01296 0.01551 0.01623 0.01689 0.01820 Eigenvalues --- 0.01898 0.01943 0.01969 0.02031 0.02105 Eigenvalues --- 0.02136 0.02154 0.02162 0.02178 0.02203 Eigenvalues --- 0.02211 0.02235 0.02242 0.02256 0.02392 Eigenvalues --- 0.02492 0.02540 0.02596 0.02610 0.02901 Eigenvalues --- 0.03078 0.03754 0.04427 0.05189 0.05425 Eigenvalues --- 0.05810 0.05850 0.06420 0.07003 0.07429 Eigenvalues --- 0.07863 0.08076 0.09249 0.10833 0.12398 Eigenvalues --- 0.12936 0.14666 0.15731 0.15855 0.15923 Eigenvalues --- 0.15993 0.16004 0.16010 0.16016 0.16142 Eigenvalues --- 0.16390 0.17499 0.18810 0.19884 0.21013 Eigenvalues --- 0.22002 0.22566 0.22914 0.22970 0.23832 Eigenvalues --- 0.24200 0.24478 0.24662 0.24921 0.25017 Eigenvalues --- 0.25682 0.25829 0.26045 0.26977 0.27941 Eigenvalues --- 0.29312 0.29979 0.30695 0.31706 0.32657 Eigenvalues --- 0.33217 0.33572 0.34334 0.34712 0.34967 Eigenvalues --- 0.35058 0.35198 0.35282 0.35334 0.35416 Eigenvalues --- 0.35431 0.35520 0.35601 0.35837 0.36040 Eigenvalues --- 0.36142 0.36417 0.36614 0.40150 0.42362 Eigenvalues --- 0.42491 0.43245 0.44723 0.45855 0.46283 Eigenvalues --- 0.46629 0.47922 0.48305 0.49036 0.50050 Eigenvalues --- 0.50487 0.51051 0.51806 0.52918 0.53805 Eigenvalues --- 0.54149 0.56831 0.57929 0.58828 0.60826 Eigenvalues --- 0.64659 0.68612 1.28531 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.17935387D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50853 0.49147 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29372 R2 3.24114 0.00000 0.00000 -0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 -0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 -0.00000 -0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 0.00000 0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 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-0.00186 D109 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 -0.00000 -0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-9.404612D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675944 5.266865 7.282230 2 9 0 -1.112116 8.030606 3.892218 3 9 0 3.895912 9.710002 3.958750 4 8 0 3.114755 5.646233 4.846706 5 1 0 3.306557 5.419897 3.914990 6 7 0 5.274103 7.430739 0.934994 7 7 0 4.410521 6.014514 2.459434 8 7 0 4.980447 7.078955 3.073789 9 7 0 2.050518 7.512678 8.466841 10 7 0 -0.484146 9.387376 15.401919 11 6 0 4.610258 6.276172 1.179771 12 6 0 5.484036 7.909621 2.148429 13 6 0 4.949456 7.185157 4.522144 14 6 0 3.544680 6.939811 5.041682 15 6 0 2.434310 8.036709 4.932843 16 6 0 1.071788 7.565199 4.585909 17 6 0 0.122042 8.444053 4.215683 18 6 0 0.362435 9.864345 4.399309 19 6 0 1.650019 10.255202 4.347616 20 6 0 2.671521 9.404774 4.441683 21 6 0 3.085494 7.562561 6.293817 22 6 0 2.306305 6.890295 7.353246 23 6 0 1.026385 5.483217 8.854797 24 6 0 1.324876 6.728196 9.334688 25 6 0 0.937753 7.281968 10.646721 26 6 0 0.400382 6.469928 11.652739 27 6 0 0.030959 7.006650 12.875471 28 6 0 0.201125 8.375250 13.112434 29 6 0 0.743941 9.195423 12.117805 30 6 0 1.108024 8.648374 10.897413 31 6 0 -0.177900 8.935548 14.378859 32 1 0 4.264367 5.609154 0.403790 33 1 0 5.980221 8.834834 2.399900 34 1 0 0.846365 6.508838 4.649408 35 1 0 -0.458768 10.489132 4.744740 36 1 0 3.720698 8.340019 6.705878 37 1 0 0.459362 4.694686 9.327248 38 1 0 0.277559 5.404650 11.490589 39 1 0 -0.383059 6.371216 13.650041 40 1 0 0.876422 10.255194 12.304035 41 1 0 1.529326 9.276662 10.121835 42 1 0 5.323216 8.167813 4.797218 43 1 0 5.598905 6.417483 4.951388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186879 0.000000 3 F 5.976224 5.282532 0.000000 4 O 2.854098 4.945980 4.232362 0.000000 5 H 3.744412 5.132347 4.330618 0.977809 0.000000 6 N 7.610290 7.063201 4.029584 4.811313 4.098183 7 N 5.594305 6.051199 4.021119 2.741114 1.921184 8 N 5.649282 6.220513 2.980231 2.945629 2.502399 9 N 2.566571 5.585488 5.343838 4.209703 5.164951 10 N 9.358095 11.606393 12.257043 11.762685 12.730273 11 C 6.846087 6.571223 4.474841 4.009958 3.148693 12 C 6.916765 6.823830 3.006787 4.244657 3.749784 13 C 4.691887 6.152580 2.793244 2.416559 2.486745 14 C 3.363180 4.919029 2.995007 1.377024 1.906902 15 C 3.710360 3.695953 2.425912 2.486926 2.940161 16 C 3.594091 2.338214 3.601276 2.814988 3.169644 17 C 4.681116 1.341161 3.988827 4.145157 4.401940 18 C 5.583311 2.407081 3.564180 5.056471 5.353087 19 C 5.787584 3.575696 2.343608 4.861804 5.129469 20 C 5.116852 4.062777 1.351119 3.806196 4.069389 21 C 2.869497 4.858669 3.274266 2.401521 3.209159 22 C 1.742964 4.996460 4.690438 2.912736 3.870941 23 C 1.715139 5.974074 7.076099 4.522462 5.441037 24 C 2.543879 6.103743 6.663491 4.951394 5.917080 25 C 3.990660 7.098290 7.705519 6.407429 7.375279 26 C 4.709115 8.059097 9.050651 7.373492 8.331937 27 C 6.084174 9.113393 10.087314 8.707561 9.671482 28 C 6.769669 9.319643 9.961072 9.179272 10.147452 29 C 6.299602 8.512463 8.761843 8.431275 9.386574 30 C 4.982639 7.374511 7.552776 7.046338 8.000678 31 C 8.201105 10.566991 11.214919 10.607691 11.575569 32 H 7.357311 6.851214 5.439710 4.589387 3.644412 33 H 7.422557 7.292122 2.745956 4.936084 4.594102 34 H 3.026954 2.593214 4.474841 2.434873 2.788854 35 H 6.186107 2.682911 4.493113 6.019480 6.368933 36 H 3.735970 5.600759 3.074779 3.328689 4.060503 37 H 2.447358 6.567911 8.110737 5.294508 6.158327 38 H 4.436750 8.158558 9.399848 7.228363 8.158723 39 H 6.782928 9.924727 11.107575 9.500475 10.454162 40 H 7.123286 8.925343 8.891476 9.047897 9.983073 41 H 4.915621 6.880261 6.616052 6.597014 7.520513 42 H 5.281419 6.500103 2.262426 3.352330 3.520836 43 H 4.705993 6.982966 3.837473 2.603226 2.706319 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193103 6.625938 6.152854 0.000000 10 N 15.693240 14.242256 13.681132 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821932 15.424073 12 C 1.321297 2.200134 1.341604 7.202010 14.610200 13 C 3.610174 2.432207 1.452574 4.906297 12.358936 14 C 4.482946 2.876432 2.439957 3.780531 11.382289 15 C 4.941095 3.756652 3.294873 3.593195 10.951860 16 C 5.568367 4.251312 4.219070 4.002787 11.078236 17 C 6.191402 5.232411 5.174120 4.760129 11.242295 18 C 6.484474 5.913655 5.553507 4.992473 11.045434 19 C 5.723422 5.400836 4.775241 4.964862 11.291828 20 C 4.792402 4.295032 3.551297 4.490832 11.405494 21 C 5.790024 4.342193 3.767400 2.407425 9.951371 22 C 7.091817 5.398529 5.049790 1.301108 8.877114 23 C 9.195609 7.255020 7.183386 2.306094 7.771034 24 C 9.308320 7.569654 7.258449 1.376635 6.866956 25 C 10.636903 8.983219 8.586844 2.458322 5.391330 26 C 11.812975 10.040193 9.744039 3.736338 4.832209 27 C 13.047813 11.342783 10.980694 4.875521 3.509434 28 C 13.225629 11.695234 11.193600 5.074033 2.595330 29 C 12.193922 10.809538 10.208900 4.227092 3.511473 30 C 10.866860 9.436270 8.869489 2.843551 4.834428 31 C 14.585139 13.101860 12.564238 6.476292 1.159563 32 H 2.149399 2.100321 3.130811 8.575390 16.179221 33 H 2.148496 3.228267 2.129973 7.348363 14.530858 34 H 5.852490 4.212309 4.460745 4.126800 11.210385 35 H 7.532180 6.996771 6.633735 5.386078 10.714008 36 H 6.045078 4.890410 4.045902 2.564174 9.715904 37 H 10.054733 8.032464 8.076552 3.348605 7.733898 38 H 11.852893 9.950631 9.785856 4.090258 5.633898 39 H 13.957024 12.179300 11.879613 5.838732 3.489487 40 H 12.512884 11.286691 10.589097 4.860448 3.493012 41 H 10.091028 8.812223 8.149546 2.474325 5.652045 42 H 3.932234 3.306802 2.067198 4.960433 12.152056 43 H 4.154950 2.790068 2.084566 5.113601 12.451400 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480340 2.538730 0.000000 14 C 4.060817 3.615598 1.517732 0.000000 15 C 4.681858 4.131579 2.686964 1.564594 0.000000 16 C 5.077808 5.052511 3.896769 2.591145 1.482954 17 C 5.836142 5.771494 4.998267 3.828769 2.454961 18 C 6.425295 5.926062 5.313559 4.369466 2.813819 19 C 5.884805 5.003784 4.510202 3.881145 2.424729 20 C 4.918020 3.924887 3.181535 2.682993 1.472790 21 C 5.489369 4.801843 2.599157 1.471908 1.581489 22 C 6.617941 6.182809 3.884370 2.622852 2.681231 23 C 8.507581 8.410319 6.087608 4.796177 4.887156 24 C 8.803450 8.386698 6.042100 4.837583 4.724330 25 C 10.204022 9.658344 7.322130 6.191091 5.954639 26 C 11.289095 10.874197 8.488287 7.335767 7.193655 27 C 12.581454 12.067347 9.695440 8.585975 8.361965 28 C 12.893216 12.179301 9.887166 8.853072 8.485719 29 C 11.962902 11.113516 8.911879 7.937471 7.471522 30 C 10.598375 9.810197 7.585622 6.568567 6.140787 31 C 14.290369 13.516414 11.247599 10.248094 9.841685 32 H 1.080138 3.134247 4.462507 4.878385 5.454764 33 H 3.148375 1.079562 2.878859 4.062264 4.430157 34 H 5.124393 5.452071 4.160404 2.760529 2.221777 35 H 7.493534 6.979371 6.341505 5.358493 3.797323 36 H 5.965622 4.905604 2.759030 2.181997 2.211435 37 H 9.279678 9.333735 7.032241 5.738105 5.863475 38 H 11.218057 10.984454 8.576483 7.390480 7.388054 39 H 13.433164 13.002945 10.602676 9.479150 9.311336 40 H 12.390457 11.395971 9.304438 8.417431 7.853863 41 H 9.922479 9.004651 6.886815 5.943945 5.411295 42 H 4.143976 2.666197 1.086726 2.175073 2.895058 43 H 3.901601 3.177460 1.093324 2.121514 3.554842 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452149 0.000000 19 C 2.761748 2.373263 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332494 0.000000 21 C 2.640449 3.725281 4.037626 3.619199 2.644905 22 C 3.104461 4.126678 4.620535 4.559289 3.864348 23 C 4.749748 5.577254 6.283827 6.593591 6.128675 24 C 4.828616 5.531292 5.926187 6.116893 5.737510 25 C 6.068907 6.585900 6.784528 7.001869 6.783418 26 C 7.182652 7.699640 8.008480 8.321942 8.109915 27 C 8.373300 8.778745 8.951068 9.268159 9.157093 28 C 8.609057 8.897369 8.840925 9.080504 9.074397 29 C 7.713273 7.962089 7.756815 7.894299 7.917211 30 C 6.403879 6.757176 6.652807 6.765759 6.685290 31 C 9.967018 10.179473 10.037232 10.281469 10.348276 32 H 5.613269 6.302859 7.021104 6.631314 5.766149 33 H 5.521171 6.145571 6.051203 4.955975 3.929530 34 H 1.082010 2.111355 3.399436 3.843459 3.429401 35 H 3.304121 2.190797 1.088143 2.158567 3.326617 36 H 3.480135 4.377468 4.349915 3.676552 2.713126 37 H 5.576307 6.348200 7.142783 7.558686 7.137739 38 H 7.278281 7.885836 8.377489 8.742629 8.450983 39 H 9.257466 9.672585 9.916338 10.283670 10.164979 40 H 8.175801 8.322906 7.931055 7.993939 8.109388 41 H 5.812480 6.128321 5.869779 5.857791 5.795269 42 H 4.299120 5.240869 5.257937 4.248730 2.947535 43 H 4.684615 5.885940 6.293352 5.539524 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032154 2.508934 1.400089 27 C 7.277183 5.973752 4.413338 3.780067 2.421860 28 C 7.448059 6.309130 5.212714 4.271647 2.796002 29 C 6.485980 5.518661 4.950503 3.764364 2.421356 30 C 5.126643 4.133744 3.767913 2.485200 1.399609 31 C 8.826252 7.727455 6.624512 5.707398 4.231768 32 H 6.316483 7.332821 9.050961 9.468569 10.898729 33 H 5.016046 6.466416 8.799973 8.614026 9.790196 34 H 2.971214 3.096397 4.332390 4.714758 6.047632 35 H 4.850386 5.234650 6.645106 6.196261 6.860726 36 H 1.085227 2.126333 4.476437 3.904942 4.939079 37 H 4.931834 3.482611 1.080050 2.210053 2.943450 38 H 6.288681 4.841545 2.741225 2.737984 2.161548 39 H 8.219744 6.866713 5.076362 4.654756 3.404988 40 H 6.946437 6.154464 5.889950 4.632262 3.404487 41 H 4.473647 3.736780 4.030950 2.675085 2.145756 42 H 2.759264 4.155369 6.491052 6.216740 7.364353 43 H 3.070921 4.102888 6.084192 6.130023 7.410161 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925190 13.244530 13.626109 12.746484 11.371696 33 H 11.060851 12.184973 12.180622 11.044742 9.796979 34 H 7.017625 8.281354 8.690376 7.937581 6.609361 35 H 8.038196 8.858686 8.655764 7.581707 6.610493 36 H 6.244451 7.311356 7.309760 6.235523 4.948749 37 H 2.926239 4.256595 5.285913 5.303285 4.303236 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609023 9.726997 9.768401 8.695789 7.430422 43 H 8.481480 9.702589 9.978554 9.090938 7.778181 31 32 33 34 35 31 C 0.000000 32 H 15.036661 0.000000 33 H 13.469523 4.163366 0.000000 34 H 10.079695 5.524259 6.068527 0.000000 35 H 9.762620 8.060151 7.049507 4.189893 0.000000 36 H 8.627187 6.889812 4.887917 3.980463 5.092414 37 H 6.626446 9.743840 9.777978 5.032207 7.444324 38 H 4.584407 11.783614 11.266195 6.953023 8.479423 39 H 2.673774 14.058537 13.157752 9.085253 9.811593 40 H 2.675435 13.216645 11.232012 8.522289 7.679870 41 H 4.599264 10.741110 8.923786 6.170474 5.859672 42 H 11.075177 5.193274 2.573656 4.776635 6.230779 43 H 11.339724 4.807810 3.535404 4.763001 7.301810 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585215 2.284107 0.000000 39 H 8.302916 4.712427 2.456400 0.000000 40 H 6.564843 6.320954 4.954605 4.299223 0.000000 41 H 4.165114 4.771865 4.293353 4.954500 2.479074 42 H 2.498140 7.499391 8.825811 10.684654 8.971257 43 H 3.209679 6.966426 8.491390 10.557112 9.544176 41 42 43 41 H 0.000000 42 H 6.631342 0.000000 43 H 7.174253 1.778603 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): 0.3240875 0.0641934 0.0618321 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 2862.2133743501 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 = 2862.1792821331 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000008 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3179. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2346 1840. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3179. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2774 1246. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001287 -0.000000244 0.000000088 2 9 -0.000000361 -0.000001849 -0.000000011 3 9 -0.000001187 0.000000815 -0.000000016 4 8 0.000001037 0.000000401 0.000000132 5 1 0.000001009 0.000000456 0.000000005 6 7 -0.000000011 0.000001345 -0.000000172 7 7 0.000000698 0.000001143 0.000000058 8 7 0.000000105 0.000001252 -0.000000038 9 7 -0.000000059 0.000000010 -0.000000032 10 7 -0.000000797 -0.000001086 -0.000000159 11 6 0.000000598 0.000001097 0.000000003 12 6 -0.000000053 0.000001312 0.000000090 13 6 0.000000203 0.000001369 0.000000029 14 6 0.000000416 0.000000506 0.000000087 15 6 -0.000000434 0.000000227 0.000000005 16 6 0.000000045 -0.000000662 0.000000127 17 6 -0.000000374 -0.000000979 0.000000007 18 6 -0.000001210 -0.000001264 -0.000000142 19 6 -0.000001333 -0.000000164 -0.000000185 20 6 -0.000000899 0.000000066 -0.000000061 21 6 0.000000008 0.000000385 -0.000000040 22 6 0.000000278 0.000000051 -0.000000000 23 6 0.000001157 -0.000000423 0.000000107 24 6 0.000000479 -0.000000328 0.000000052 25 6 0.000000182 -0.000000451 0.000000064 26 6 0.000000725 -0.000000664 -0.000000039 27 6 0.000000437 -0.000000996 0.000000033 28 6 -0.000000292 -0.000000892 -0.000000231 29 6 -0.000000791 -0.000000423 -0.000000187 30 6 -0.000000538 -0.000000537 -0.000000104 31 6 -0.000000727 -0.000000720 0.000000481 32 1 0.000000916 0.000000855 0.000000011 33 1 -0.000000666 0.000001779 -0.000000106 34 1 0.000000503 -0.000000750 0.000000072 35 1 -0.000001526 -0.000001360 -0.000000109 36 1 -0.000000363 0.000000832 -0.000000051 37 1 0.000001524 -0.000000832 0.000000134 38 1 0.000001232 -0.000000832 0.000000144 39 1 0.000000748 -0.000001085 0.000000171 40 1 -0.000001372 -0.000000389 -0.000000077 41 1 -0.000000885 -0.000000167 -0.000000090 42 1 -0.000000342 0.000001539 -0.000000061 43 1 0.000000635 0.000001655 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001849 RMS 0.000000708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000478 RMS 0.000000131 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 22 26 76 84 DE= -1.36D-12 DEPred=-9.40D-12 R= 1.45D-01 Trust test= 1.45D-01 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00205 0.00223 0.00336 0.00907 0.01222 Eigenvalues --- 0.01435 0.01556 0.01669 0.01744 0.01817 Eigenvalues --- 0.01926 0.01933 0.01979 0.02069 0.02106 Eigenvalues --- 0.02129 0.02156 0.02170 0.02193 0.02203 Eigenvalues --- 0.02211 0.02240 0.02257 0.02324 0.02405 Eigenvalues --- 0.02501 0.02563 0.02604 0.02617 0.02783 Eigenvalues --- 0.03185 0.03659 0.04925 0.05387 0.05681 Eigenvalues --- 0.05785 0.06107 0.06410 0.07044 0.07320 Eigenvalues --- 0.07834 0.08064 0.09249 0.10839 0.12259 Eigenvalues --- 0.12896 0.14263 0.15766 0.15868 0.15901 Eigenvalues --- 0.15991 0.16003 0.16009 0.16014 0.16163 Eigenvalues --- 0.16448 0.17459 0.18626 0.19720 0.20909 Eigenvalues --- 0.21991 0.22489 0.22865 0.22977 0.23716 Eigenvalues --- 0.23929 0.24493 0.24836 0.24911 0.25021 Eigenvalues --- 0.25476 0.25896 0.26323 0.26531 0.27711 Eigenvalues --- 0.28924 0.29904 0.30754 0.31609 0.32331 Eigenvalues --- 0.32859 0.33259 0.34337 0.34751 0.34842 Eigenvalues --- 0.35016 0.35187 0.35320 0.35329 0.35411 Eigenvalues --- 0.35429 0.35523 0.35602 0.35830 0.35981 Eigenvalues --- 0.36104 0.36335 0.36522 0.40571 0.42483 Eigenvalues --- 0.42584 0.43559 0.44264 0.45857 0.46447 Eigenvalues --- 0.46609 0.47630 0.48220 0.49393 0.50081 Eigenvalues --- 0.50667 0.51115 0.51715 0.52857 0.53643 Eigenvalues --- 0.54126 0.56824 0.57695 0.58815 0.60383 Eigenvalues --- 0.64643 0.67925 1.28478 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-3.23623623D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05115643D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 -0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 -0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 -0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95665 0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 -0.00000 0.00000 -0.00000 -0.00000 2.80237 R24 2.78317 0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 -0.00000 0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 -0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54469 R30 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 -0.00000 0.00000 0.00000 0.00000 2.79109 R33 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 -0.00000 0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 -0.00000 0.00000 0.00000 0.00000 1.55291 A2 1.86620 0.00000 0.00000 -0.00000 -0.00000 1.86619 A3 1.79354 -0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 -0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 -0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 -0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12358 0.00000 0.00000 -0.00000 -0.00000 2.12358 A12 1.92772 0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 -0.00000 0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 -0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 -0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90440 0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 -0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 -0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11732 0.00000 0.00000 -0.00000 -0.00000 2.11732 A25 2.10779 0.00000 0.00000 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-0.00000 3.13519 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 0.00000 -0.00000 -0.00000 -0.01126 D101 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.712142D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675954 5.266860 7.282240 2 9 0 -1.112103 8.030609 3.892193 3 9 0 3.895933 9.709995 3.958769 4 8 0 3.114750 5.646231 4.846710 5 1 0 3.306534 5.419903 3.914988 6 7 0 5.274103 7.430747 0.934996 7 7 0 4.410484 6.014533 2.459426 8 7 0 4.980438 7.078954 3.073789 9 7 0 2.050514 7.512679 8.466844 10 7 0 -0.484154 9.387375 15.401921 11 6 0 4.610227 6.276196 1.179765 12 6 0 5.484049 7.909614 2.148435 13 6 0 4.949456 7.185146 4.522146 14 6 0 3.544680 6.939806 5.041688 15 6 0 2.434313 8.036711 4.932851 16 6 0 1.071792 7.565203 4.585911 17 6 0 0.122053 8.444056 4.215665 18 6 0 0.362448 9.864348 4.399279 19 6 0 1.650034 10.255202 4.347596 20 6 0 2.671533 9.404772 4.441685 21 6 0 3.085496 7.562559 6.293822 22 6 0 2.306305 6.890294 7.353251 23 6 0 1.026394 5.483212 8.854806 24 6 0 1.324878 6.728195 9.334693 25 6 0 0.937752 7.281967 10.646725 26 6 0 0.400405 6.469922 11.652752 27 6 0 0.030980 7.006644 12.875484 28 6 0 0.201120 8.375249 13.112436 29 6 0 0.743912 9.195428 12.117798 30 6 0 1.107997 8.648379 10.897407 31 6 0 -0.177907 8.935547 14.378861 32 1 0 4.264319 5.609193 0.403780 33 1 0 5.980258 8.834812 2.399913 34 1 0 0.846363 6.508844 4.649422 35 1 0 -0.458756 10.489142 4.744693 36 1 0 3.720704 8.340013 6.705883 37 1 0 0.459375 4.694679 9.327260 38 1 0 0.277605 5.404641 11.490609 39 1 0 -0.383017 6.371206 13.650061 40 1 0 0.876371 10.255203 12.304021 41 1 0 1.529280 9.276671 10.121823 42 1 0 5.323225 8.167797 4.797224 43 1 0 5.598901 6.417463 4.951382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186905 0.000000 3 F 5.976220 5.282536 0.000000 4 O 2.854095 4.945972 4.232359 0.000000 5 H 3.744408 5.132315 4.330612 0.977809 0.000000 6 N 7.610294 7.063177 4.029582 4.811321 4.098191 7 N 5.594300 6.051144 4.021098 2.741112 1.921185 8 N 5.649279 6.220489 2.980221 2.945630 2.502403 9 N 2.566571 5.585501 5.343829 4.209703 5.164948 10 N 9.358094 11.606419 12.257037 11.762684 12.730269 11 C 6.846088 6.571171 4.474825 4.009962 3.148698 12 C 6.916768 6.823822 3.006791 4.244664 3.749793 13 C 4.691882 6.152572 2.793236 2.416557 2.486748 14 C 3.363177 4.919026 2.995002 1.377024 1.906901 15 C 3.710365 3.695953 2.425912 2.486928 2.940152 16 C 3.594103 2.338214 3.601279 2.814985 3.169624 17 C 4.681140 1.341161 3.988830 4.145152 4.401912 18 C 5.583338 2.407080 3.564181 5.056469 5.353062 19 C 5.787604 3.575696 2.343608 4.861802 5.129450 20 C 5.116859 4.062778 1.351119 3.806195 4.069376 21 C 2.869497 4.858675 3.274257 2.401521 3.209156 22 C 1.742964 4.996474 4.690430 2.912735 3.870937 23 C 1.715139 5.974104 7.076095 4.522459 5.441033 24 C 2.543879 6.103766 6.663484 4.951392 5.917076 25 C 3.990659 7.098315 7.705511 6.407428 7.375276 26 C 4.709115 8.059137 9.050644 7.373489 8.331933 27 C 6.084173 9.113433 10.087307 8.707558 9.671477 28 C 6.769668 9.319668 9.961065 9.179271 10.147449 29 C 6.299602 8.512472 8.761836 8.431275 9.386571 30 C 4.982638 7.374517 7.552768 7.046339 8.000675 31 C 8.201104 10.567016 11.214912 10.607690 11.575565 32 H 7.357312 6.851145 5.439691 4.589391 3.644416 33 H 7.422562 7.292134 2.745977 4.936092 4.594111 34 H 3.026958 2.593213 4.474846 2.434872 2.788839 35 H 6.186143 2.682910 4.493113 6.019480 6.368909 36 H 3.735968 5.600768 3.074766 3.328689 4.060501 37 H 2.447358 6.567946 8.110734 5.294506 6.158323 38 H 4.436749 8.158610 9.399840 7.228358 8.158718 39 H 6.782927 9.924776 11.107568 9.500471 10.454157 40 H 7.123285 8.925341 8.891470 9.047898 9.983070 41 H 4.915621 6.880251 6.616044 6.597016 7.520511 42 H 5.281413 6.500103 2.262420 3.352329 3.520838 43 H 4.705985 6.982957 3.837466 2.603222 2.706323 6 7 8 9 10 6 N 0.000000 7 N 2.252861 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193105 6.625931 6.152854 0.000000 10 N 15.693241 14.242250 13.681133 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821927 15.424068 12 C 1.321297 2.200134 1.341604 7.202014 14.610205 13 C 3.610174 2.432208 1.452575 4.906301 12.358941 14 C 4.482950 2.876425 2.439957 3.780530 11.382290 15 C 4.941097 3.756632 3.294869 3.593191 10.951857 16 C 5.568364 4.251279 4.219060 4.002785 11.078237 17 C 6.191381 5.232361 5.174099 4.760142 11.242315 18 C 6.484445 5.913603 5.553484 4.992495 11.045468 19 C 5.723395 5.400790 4.775220 4.964879 11.291855 20 C 4.792391 4.295000 3.551284 4.490834 11.405500 21 C 5.790025 4.342185 3.767399 2.407426 9.951372 22 C 7.091819 5.398522 5.049789 1.301108 8.877114 23 C 9.195613 7.255015 7.183384 2.306094 7.771033 24 C 9.308322 7.569648 7.258449 1.376636 6.866956 25 C 10.636905 8.983213 8.586844 2.458323 5.391330 26 C 11.812976 10.040186 9.744035 3.736336 4.832209 27 C 13.047813 11.342777 10.980691 4.875520 3.509434 28 C 13.225630 11.695227 11.193601 5.074033 2.595330 29 C 12.193924 10.809533 10.208904 4.227094 3.511474 30 C 10.866862 9.436264 8.869493 2.843553 4.834429 31 C 14.585140 13.101854 12.564239 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575383 16.179211 33 H 2.148496 3.228266 2.129973 7.348372 14.530869 34 H 5.852498 4.212289 4.460742 4.126788 11.210373 35 H 7.532148 6.996719 6.633713 5.386109 10.714058 36 H 6.045076 4.890403 4.045900 2.564176 9.715908 37 H 10.054737 8.032460 8.076551 3.348605 7.733896 38 H 11.852892 9.950624 9.785848 4.090255 5.633898 39 H 13.957024 12.179293 11.879608 5.838731 3.489486 40 H 12.512886 11.286686 10.589104 4.860451 3.493012 41 H 10.091031 8.812218 8.149554 2.474329 5.652045 42 H 3.932233 3.306802 2.067198 4.960436 12.152062 43 H 4.154948 2.790077 2.084567 5.113611 12.451413 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060815 3.615604 1.517732 0.000000 15 C 4.681845 4.131587 2.686966 1.564596 0.000000 16 C 5.077785 5.052516 3.896766 2.591144 1.482953 17 C 5.836096 5.771488 4.998261 3.828768 2.454961 18 C 6.425242 5.926051 5.313555 4.369467 2.813820 19 C 5.884759 5.003774 4.510199 3.881146 2.424731 20 C 4.917993 3.924887 3.181533 2.682993 1.472790 21 C 5.489364 4.801847 2.599159 1.471908 1.581487 22 C 6.617938 6.182813 3.884371 2.622851 2.681230 23 C 8.507581 8.410322 6.087605 4.796176 4.887159 24 C 8.803447 8.386702 6.042101 4.837582 4.724328 25 C 10.204018 9.658348 7.322132 6.191090 5.954636 26 C 11.289091 10.874198 8.488283 7.335763 7.193655 27 C 12.581451 12.067348 9.695438 8.585972 8.361966 28 C 12.893211 12.179305 9.887170 8.853071 8.485716 29 C 11.962897 11.113524 8.911890 7.937473 7.471517 30 C 10.598370 9.810205 7.585633 6.568569 6.140781 31 C 14.290364 13.516419 11.247604 10.248094 9.841682 32 H 1.080138 3.134247 4.462508 4.878381 5.454745 33 H 3.148375 1.079562 2.878858 4.062273 4.430176 34 H 5.124384 5.452084 4.160403 2.760528 2.221777 35 H 7.493479 6.979359 6.341504 5.358498 3.797324 36 H 5.965616 4.905605 2.759032 2.181997 2.211433 37 H 9.279679 9.333738 7.032238 5.738103 5.863479 38 H 11.218054 10.984451 8.576472 7.390474 7.388056 39 H 13.433161 13.002945 10.602670 9.479146 9.311338 40 H 12.390451 11.395982 9.304454 8.417436 7.853856 41 H 9.922474 9.004662 6.886832 5.943950 5.411286 42 H 4.143975 2.666197 1.086726 2.175073 2.895063 43 H 3.901606 3.177454 1.093324 2.121513 3.554845 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761748 2.373263 1.346594 0.000000 20 C 2.442128 2.733845 2.354757 1.332495 0.000000 21 C 2.640448 3.725288 4.037638 3.619209 2.644906 22 C 3.104463 4.126691 4.620555 4.559304 3.864351 23 C 4.749758 5.577281 6.283860 6.593614 6.128683 24 C 4.828619 5.531313 5.926217 6.116914 5.737515 25 C 6.068909 6.585921 6.784560 7.001892 6.783423 26 C 7.182662 7.699672 8.008523 8.321972 8.109923 27 C 8.373308 8.778776 8.951112 9.268190 9.157101 28 C 8.609057 8.897389 8.840959 9.080529 9.074403 29 C 7.713265 7.962097 7.756837 7.894316 7.917213 30 C 6.403871 6.757182 6.652826 6.765775 6.685292 31 C 9.967018 10.179494 10.037266 10.281495 10.348282 32 H 5.613237 6.302800 7.021037 6.631257 5.766114 33 H 5.521189 6.145585 6.051214 4.955987 3.929548 34 H 1.082010 2.111355 3.399435 3.843460 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480136 4.377477 4.349932 3.676566 2.713128 37 H 5.576320 6.348229 7.142819 7.558712 7.137749 38 H 7.278297 7.885877 8.377539 8.742662 8.450993 39 H 9.257479 9.672623 9.916388 10.283705 10.164989 40 H 8.175788 8.322906 7.931068 7.993952 8.109388 41 H 5.812463 6.128314 5.869785 5.857798 5.795267 42 H 4.299122 5.240870 5.257942 4.248735 2.947539 43 H 4.684611 5.885934 6.293351 5.539525 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862027 3.587941 2.540542 1.475791 0.000000 26 C 6.092758 4.721745 3.032154 2.508934 1.400089 27 C 7.277182 5.973751 4.413337 3.780066 2.421859 28 C 7.448060 6.309129 5.212712 4.271646 2.796001 29 C 6.485983 5.518662 4.950501 3.764364 2.421356 30 C 5.126647 4.133745 3.767912 2.485200 1.399609 31 C 8.826253 7.727455 6.624511 5.707398 4.231768 32 H 6.316475 7.332816 9.050960 9.468564 10.898723 33 H 5.016054 6.466424 8.799979 8.614034 9.790204 34 H 2.971209 3.096389 4.332388 4.714749 6.047621 35 H 4.850403 5.234677 6.645151 6.196303 6.860771 36 H 1.085227 2.126334 4.476437 3.904944 4.939081 37 H 4.931834 3.482612 1.080050 2.210053 2.943449 38 H 6.288677 4.841542 2.741225 2.737983 2.161548 39 H 8.219742 6.866712 5.076361 4.654755 3.404988 40 H 6.946442 6.154466 5.889948 4.632262 3.404487 41 H 4.473653 3.736783 4.030949 2.675085 2.145756 42 H 2.759266 4.155369 6.491049 6.216740 7.364355 43 H 3.070927 4.102893 6.084189 6.130028 7.410169 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787122 2.409020 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722436 32 H 11.925186 13.244524 13.626100 12.746473 11.371686 33 H 11.060854 12.184978 12.180632 11.044757 9.796994 34 H 7.017623 8.281350 8.690364 7.937562 6.609341 35 H 8.038256 8.858747 8.655813 7.581740 6.610523 36 H 6.244448 7.311355 7.309763 6.235532 4.948758 37 H 2.926240 4.256594 5.285911 5.303283 4.303233 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405001 3.871143 40 H 3.870278 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609018 9.726994 9.768406 8.695800 7.430434 43 H 8.481478 9.702590 9.978565 9.090959 7.778201 31 32 33 34 35 31 C 0.000000 32 H 15.036652 0.000000 33 H 13.469533 4.163366 0.000000 34 H 10.079683 5.524243 6.068549 0.000000 35 H 9.762669 8.060079 7.049518 4.189891 0.000000 36 H 8.627191 6.889804 4.887922 3.980458 5.092436 37 H 6.626444 9.743840 9.777984 5.032208 7.444372 38 H 4.584407 11.783612 11.266192 6.953028 8.479491 39 H 2.673774 14.058534 13.157753 9.085254 9.811662 40 H 2.675435 13.216632 11.232031 8.522265 7.679891 41 H 4.599264 10.741098 8.923807 6.170447 5.859684 42 H 11.075182 5.193273 2.573655 4.776637 6.230787 43 H 11.339736 4.807816 3.535393 4.762997 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585207 2.284112 0.000000 39 H 8.302912 4.712428 2.456400 0.000000 40 H 6.564856 6.320951 4.954605 4.299223 0.000000 41 H 4.165130 4.771862 4.293353 4.954501 2.479074 42 H 2.498141 7.499387 8.825798 10.684646 8.971275 43 H 3.209687 6.966420 8.491377 10.557107 9.544204 41 42 43 41 H 0.000000 42 H 6.631362 0.000000 43 H 7.174282 1.778603 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): 0.3240879 0.0641934 0.0618321 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 2862.2134728270 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 = 2862.1793806009 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000002 0.000004 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2154. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1219 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3233. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1800 1307. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001067 -0.000000423 0.000000084 2 9 -0.000000306 -0.000001826 0.000000049 3 9 -0.000001135 0.000000870 -0.000000143 4 8 0.000000996 0.000000460 -0.000000077 5 1 0.000001093 0.000000374 0.000000208 6 7 -0.000000103 0.000001597 -0.000000335 7 7 0.000000901 0.000001015 -0.000000065 8 7 0.000000190 0.000001402 0.000000143 9 7 0.000000048 -0.000000060 0.000000126 10 7 -0.000000824 -0.000001003 -0.000000042 11 6 0.000000590 0.000000869 0.000000303 12 6 -0.000000148 0.000001235 0.000000103 13 6 0.000000055 0.000001330 -0.000000060 14 6 0.000000146 0.000000840 -0.000000142 15 6 -0.000000024 -0.000000049 -0.000000285 16 6 -0.000000257 -0.000000476 0.000000015 17 6 -0.000000338 -0.000001215 0.000000019 18 6 -0.000001155 -0.000001066 -0.000000044 19 6 -0.000001356 -0.000000078 -0.000000107 20 6 -0.000001086 -0.000000019 0.000000040 21 6 0.000000060 0.000000277 0.000000209 22 6 0.000000410 0.000000140 0.000000082 23 6 0.000001288 -0.000000396 -0.000000111 24 6 0.000000446 -0.000000228 0.000000057 25 6 0.000000241 -0.000000353 0.000000035 26 6 0.000000698 -0.000000659 -0.000000114 27 6 0.000000354 -0.000000570 0.000000215 28 6 -0.000000319 -0.000000857 -0.000000119 29 6 -0.000000847 -0.000000558 0.000000161 30 6 -0.000000503 -0.000000692 -0.000000109 31 6 -0.000000628 -0.000000975 0.000000059 32 1 0.000000945 0.000000818 -0.000000029 33 1 -0.000000678 0.000001869 -0.000000049 34 1 0.000000540 -0.000000831 0.000000017 35 1 -0.000001492 -0.000001432 -0.000000084 36 1 -0.000000398 0.000000890 -0.000000034 37 1 0.000001481 -0.000000817 0.000000132 38 1 0.000001151 -0.000000848 0.000000085 39 1 0.000000679 -0.000001038 0.000000087 40 1 -0.000001301 -0.000000469 -0.000000067 41 1 -0.000000797 -0.000000192 -0.000000137 42 1 -0.000000340 0.000001538 -0.000000021 43 1 0.000000657 0.000001604 -0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001869 RMS 0.000000708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000066 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 22 26 76 85 DE= -3.05D-11 DEPred=-4.71D-11 R= 6.47D-01 Trust test= 6.47D-01 RLast= 9.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00197 0.00251 0.00331 0.00861 0.01015 Eigenvalues --- 0.01309 0.01561 0.01630 0.01673 0.01818 Eigenvalues --- 0.01899 0.01945 0.01978 0.02046 0.02104 Eigenvalues --- 0.02135 0.02156 0.02163 0.02182 0.02204 Eigenvalues --- 0.02212 0.02237 0.02251 0.02267 0.02393 Eigenvalues --- 0.02501 0.02544 0.02604 0.02616 0.02840 Eigenvalues --- 0.03167 0.03676 0.04560 0.05211 0.05438 Eigenvalues --- 0.05794 0.05880 0.06437 0.07018 0.07363 Eigenvalues --- 0.07812 0.08145 0.09266 0.10665 0.12424 Eigenvalues --- 0.12859 0.14539 0.15749 0.15856 0.15914 Eigenvalues --- 0.15995 0.16004 0.16010 0.16019 0.16159 Eigenvalues --- 0.16387 0.17478 0.18777 0.19855 0.21054 Eigenvalues --- 0.21999 0.22525 0.22899 0.22979 0.23840 Eigenvalues --- 0.24122 0.24460 0.24677 0.24931 0.25019 Eigenvalues --- 0.25620 0.25929 0.26233 0.26887 0.27910 Eigenvalues --- 0.29403 0.30041 0.30958 0.31684 0.32642 Eigenvalues --- 0.33001 0.33388 0.34373 0.34671 0.34930 Eigenvalues --- 0.35043 0.35193 0.35324 0.35340 0.35414 Eigenvalues --- 0.35431 0.35511 0.35618 0.35837 0.36039 Eigenvalues --- 0.36137 0.36386 0.36627 0.40571 0.42483 Eigenvalues --- 0.42552 0.43360 0.44178 0.45853 0.46523 Eigenvalues --- 0.46629 0.47856 0.48311 0.49183 0.50246 Eigenvalues --- 0.50728 0.51192 0.51906 0.52914 0.53688 Eigenvalues --- 0.54129 0.56847 0.57822 0.58704 0.60641 Eigenvalues --- 0.64603 0.68136 1.28509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-5.39057101D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80032 0.19968 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29372 R2 3.24114 -0.00000 -0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 0.00000 -0.00000 0.00000 0.00000 2.53443 R4 2.55325 0.00000 -0.00000 0.00000 0.00000 2.55325 R5 1.84779 -0.00000 -0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 -0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 0.00000 0.00000 -0.00000 0.00000 2.45874 R14 2.60146 -0.00000 -0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 0.00000 2.86810 R19 2.05362 0.00000 0.00000 -0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 -0.00000 -0.00000 -0.00000 -0.00000 2.95666 R22 2.78150 0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80237 0.00000 0.00000 -0.00000 -0.00000 2.80237 R24 2.78317 0.00000 -0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 -0.00000 -0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 -0.00000 0.00000 0.00000 2.54469 R30 2.05629 -0.00000 -0.00000 0.00000 0.00000 2.05629 R31 2.51805 0.00000 -0.00000 0.00000 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D109 0.00100 -0.00000 -0.00000 0.00000 0.00000 0.00100 D110 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 -0.00000 -0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 -0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.710831D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675958 5.266857 7.282239 2 9 0 -1.112105 8.030616 3.892209 3 9 0 3.895932 9.709998 3.958773 4 8 0 3.114749 5.646230 4.846707 5 1 0 3.306539 5.419899 3.914987 6 7 0 5.274094 7.430747 0.934993 7 7 0 4.410494 6.014525 2.459426 8 7 0 4.980439 7.078952 3.073786 9 7 0 2.050518 7.512676 8.466843 10 7 0 -0.484163 9.387380 15.401913 11 6 0 4.610231 6.276189 1.179764 12 6 0 5.484040 7.909616 2.148431 13 6 0 4.949457 7.185144 4.522143 14 6 0 3.544681 6.939805 5.041685 15 6 0 2.434315 8.036710 4.932850 16 6 0 1.071792 7.565205 4.585915 17 6 0 0.122052 8.444061 4.215676 18 6 0 0.362450 9.864352 4.399295 19 6 0 1.650036 10.255206 4.347608 20 6 0 2.671533 9.404774 4.441690 21 6 0 3.085500 7.562556 6.293821 22 6 0 2.306309 6.890291 7.353250 23 6 0 1.026398 5.483210 8.854805 24 6 0 1.324881 6.728193 9.334692 25 6 0 0.937753 7.281966 10.646723 26 6 0 0.400405 6.469922 11.652750 27 6 0 0.030978 7.006646 12.875481 28 6 0 0.201116 8.375251 13.112432 29 6 0 0.743909 9.195429 12.117794 30 6 0 1.107997 8.648378 10.897404 31 6 0 -0.177914 8.935551 14.378855 32 1 0 4.264327 5.609183 0.403779 33 1 0 5.980240 8.834819 2.399907 34 1 0 0.846363 6.508846 4.649421 35 1 0 -0.458753 10.489145 4.744714 36 1 0 3.720708 8.340011 6.705882 37 1 0 0.459379 4.694677 9.327258 38 1 0 0.277605 5.404641 11.490608 39 1 0 -0.383021 6.371208 13.650058 40 1 0 0.876368 10.255204 12.304016 41 1 0 1.529281 9.276669 10.121819 42 1 0 5.323226 8.167795 4.797221 43 1 0 5.598902 6.417462 4.951379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186904 0.000000 3 F 5.976221 5.282537 0.000000 4 O 2.854096 4.945974 4.232361 0.000000 5 H 3.744409 5.132326 4.330618 0.977809 0.000000 6 N 7.610292 7.063180 4.029586 4.811318 4.098189 7 N 5.594303 6.051165 4.021111 2.741114 1.921186 8 N 5.649279 6.220497 2.980228 2.945630 2.502402 9 N 2.566571 5.585492 5.343826 4.209703 5.164949 10 N 9.358095 11.606396 12.257030 11.762685 12.730271 11 C 6.846088 6.571188 4.474836 4.009961 3.148697 12 C 6.916766 6.823821 3.006792 4.244661 3.749790 13 C 4.691882 6.152575 2.793239 2.416558 2.486747 14 C 3.363178 4.919027 2.995003 1.377024 1.906902 15 C 3.710367 3.695953 2.425911 2.486927 2.940156 16 C 3.594104 2.338214 3.601279 2.814986 3.169632 17 C 4.681139 1.341161 3.988830 4.145153 4.401923 18 C 5.583335 2.407080 3.564181 5.056469 5.353071 19 C 5.787603 3.575697 2.343607 4.861804 5.129459 20 C 5.116859 4.062777 1.351119 3.806196 4.069382 21 C 2.869497 4.858674 3.274257 2.401521 3.209157 22 C 1.742964 4.996469 4.690429 2.912735 3.870938 23 C 1.715139 5.974097 7.076093 4.522459 5.441034 24 C 2.543879 6.103755 6.663481 4.951392 5.917077 25 C 3.990660 7.098299 7.705507 6.407428 7.375277 26 C 4.709115 8.059122 9.050640 7.373490 8.331934 27 C 6.084174 9.113415 10.087302 8.707559 9.671479 28 C 6.769669 9.319648 9.961059 9.179271 10.147450 29 C 6.299602 8.512451 8.761830 8.431275 9.386572 30 C 4.982638 7.374499 7.552763 7.046338 8.000675 31 C 8.201104 10.566994 11.214905 10.607691 11.575567 32 H 7.357313 6.851168 5.439704 4.589391 3.644416 33 H 7.422558 7.292124 2.745968 4.936088 4.594108 34 H 3.026961 2.593213 4.474846 2.434872 2.788846 35 H 6.186139 2.682909 4.493112 6.019480 6.368918 36 H 3.735969 5.600764 3.074765 3.328689 4.060502 37 H 2.447358 6.567938 8.110733 5.294506 6.158323 38 H 4.436750 8.158598 9.399837 7.228360 8.158720 39 H 6.782928 9.924758 11.107564 9.500473 10.454159 40 H 7.123285 8.925318 8.891462 9.047897 9.983071 41 H 4.915620 6.880233 6.616037 6.597015 7.520510 42 H 5.281413 6.500104 2.262421 3.352329 3.520838 43 H 4.705984 6.982959 3.837469 2.603223 2.706320 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193103 6.625935 6.152854 0.000000 10 N 15.693238 14.242254 13.681134 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821928 15.424069 12 C 1.321297 2.200134 1.341604 7.202012 14.610203 13 C 3.610174 2.432207 1.452574 4.906301 12.358943 14 C 4.482947 2.876428 2.439957 3.780531 11.382290 15 C 4.941094 3.756640 3.294870 3.593190 10.951854 16 C 5.568362 4.251293 4.219063 4.002782 11.078228 17 C 6.191383 5.232379 5.174105 4.760134 11.242297 18 C 6.484449 5.913622 5.553490 4.992485 11.045446 19 C 5.723400 5.400809 4.775227 4.964871 11.291837 20 C 4.792393 4.295014 3.551289 4.490830 11.405491 21 C 5.790023 4.342189 3.767399 2.407426 9.951372 22 C 7.091817 5.398526 5.049790 1.301108 8.877115 23 C 9.195610 7.255018 7.183384 2.306094 7.771034 24 C 9.308320 7.569651 7.258449 1.376635 6.866956 25 C 10.636903 8.983217 8.586844 2.458322 5.391330 26 C 11.812974 10.040190 9.744036 3.736336 4.832209 27 C 13.047812 11.342781 10.980693 4.875520 3.509434 28 C 13.225627 11.695231 11.193602 5.074033 2.595330 29 C 12.193922 10.809536 10.208905 4.227094 3.511474 30 C 10.866859 9.436268 8.869493 2.843552 4.834429 31 C 14.585138 13.101858 12.564240 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575386 16.179214 33 H 2.148496 3.228266 2.129973 7.348367 14.530864 34 H 5.852494 4.212299 4.460743 4.126787 11.210368 35 H 7.532152 6.996737 6.633719 5.386098 10.714029 36 H 6.045075 4.890407 4.045900 2.564177 9.715909 37 H 10.054735 8.032462 8.076550 3.348605 7.733897 38 H 11.852891 9.950628 9.785850 4.090255 5.633898 39 H 13.957022 12.179297 11.879610 5.838731 3.489487 40 H 12.512883 11.286690 10.589103 4.860451 3.493012 41 H 10.091027 8.812221 8.149553 2.474329 5.652045 42 H 3.932234 3.306802 2.067198 4.960436 12.152064 43 H 4.154949 2.790072 2.084566 5.113611 12.451416 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060815 3.615600 1.517732 0.000000 15 C 4.681849 4.131582 2.686966 1.564596 0.000000 16 C 5.077792 5.052512 3.896767 2.591145 1.482953 17 C 5.836110 5.771485 4.998263 3.828768 2.454961 18 C 6.425258 5.926049 5.313556 4.369466 2.813820 19 C 5.884774 5.003774 4.510201 3.881147 2.424732 20 C 4.918003 3.924885 3.181535 2.682993 1.472789 21 C 5.489366 4.801844 2.599158 1.471908 1.581489 22 C 6.617939 6.182810 3.884371 2.622851 2.681231 23 C 8.507581 8.410319 6.087605 4.796176 4.887159 24 C 8.803448 8.386699 6.042102 4.837582 4.724328 25 C 10.204019 9.658346 7.322133 6.191090 5.954635 26 C 11.289092 10.874196 8.488285 7.335764 7.193654 27 C 12.581452 12.067346 9.695440 8.585973 8.361964 28 C 12.893212 12.179303 9.887172 8.853072 8.485714 29 C 11.962897 11.113521 8.911891 7.937473 7.471513 30 C 10.598371 9.810201 7.585633 6.568569 6.140778 31 C 14.290366 13.516417 11.247606 10.248095 9.841679 32 H 1.080138 3.134247 4.462508 4.878383 5.454752 33 H 3.148375 1.079562 2.878858 4.062267 4.430165 34 H 5.124388 5.452078 4.160404 2.760529 2.221777 35 H 7.493495 6.979358 6.341505 5.358497 3.797324 36 H 5.965618 4.905603 2.759032 2.181997 2.211434 37 H 9.279678 9.333736 7.032238 5.738103 5.863478 38 H 11.218055 10.984450 8.576474 7.390475 7.388056 39 H 13.433162 13.002943 10.602672 9.479147 9.311337 40 H 12.390451 11.395978 9.304454 8.417435 7.853852 41 H 9.922474 9.004658 6.886832 5.943949 5.411282 42 H 4.143976 2.666197 1.086726 2.175073 2.895062 43 H 3.901603 3.177457 1.093325 2.121514 3.554845 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761750 2.373265 1.346594 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640449 3.725286 4.037635 3.619207 2.644905 22 C 3.104462 4.126688 4.620550 4.559301 3.864349 23 C 4.749756 5.577275 6.283853 6.593610 6.128680 24 C 4.828616 5.531304 5.926206 6.116907 5.737511 25 C 6.068903 6.585909 6.784545 7.001882 6.783417 26 C 7.182657 7.699660 8.008508 8.321961 8.109917 27 C 8.373302 8.778763 8.951094 9.268177 9.157094 28 C 8.609050 8.897373 8.840939 9.080514 9.074395 29 C 7.713257 7.962080 7.756816 7.894300 7.917205 30 C 6.403864 6.757168 6.652808 6.765761 6.685284 31 C 9.967010 10.179477 10.037245 10.281478 10.348274 32 H 5.613249 6.302820 7.021058 6.631277 5.766128 33 H 5.521178 6.145573 6.051203 4.955977 3.929538 34 H 1.082010 2.111355 3.399435 3.843461 3.429402 35 H 3.304121 2.190795 1.088143 2.158567 3.326616 36 H 3.480135 4.377473 4.349926 3.676562 2.713126 37 H 5.576318 6.348224 7.142812 7.558707 7.137746 38 H 7.278294 7.885868 8.377527 8.742654 8.450988 39 H 9.257473 9.672610 9.916371 10.283692 10.164982 40 H 8.175779 8.322888 7.931046 7.993934 8.109378 41 H 5.812456 6.128299 5.869766 5.857783 5.795258 42 H 4.299122 5.240870 5.257941 4.248736 2.947540 43 H 4.684613 5.885936 6.293352 5.539527 4.213467 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092758 4.721745 3.032155 2.508934 1.400089 27 C 7.277182 5.973751 4.413338 3.780067 2.421859 28 C 7.448059 6.309129 5.212713 4.271646 2.796001 29 C 6.485983 5.518662 4.950501 3.764364 2.421356 30 C 5.126646 4.133745 3.767912 2.485200 1.399609 31 C 8.826253 7.727456 6.624511 5.707398 4.231768 32 H 6.316479 7.332818 9.050961 9.468566 10.898725 33 H 5.016049 6.466418 8.799974 8.614029 9.790199 34 H 2.971210 3.096391 4.332389 4.714749 6.047619 35 H 4.850400 5.234671 6.645141 6.196290 6.860753 36 H 1.085227 2.126334 4.476437 3.904944 4.939081 37 H 4.931834 3.482611 1.080050 2.210053 2.943449 38 H 6.288678 4.841542 2.741227 2.737983 2.161548 39 H 8.219742 6.866712 5.076362 4.654756 3.404988 40 H 6.946441 6.154466 5.889948 4.632262 3.404487 41 H 4.473652 3.736783 4.030949 2.675085 2.145756 42 H 2.759265 4.155369 6.491049 6.216741 7.364356 43 H 3.070926 4.102892 6.084189 6.130029 7.410171 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925188 13.244527 13.626102 12.746476 11.371688 33 H 11.060850 12.184974 12.180627 11.044751 9.796988 34 H 7.017621 8.281347 8.690360 7.937557 6.609337 35 H 8.038237 8.858725 8.655788 7.581715 6.610500 36 H 6.244449 7.311356 7.309764 6.235532 4.948758 37 H 2.926240 4.256595 5.285911 5.303283 4.303233 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405001 3.871143 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609019 9.726995 9.768407 8.695801 7.430434 43 H 8.481480 9.702593 9.978568 9.090961 7.778203 31 32 33 34 35 31 C 0.000000 32 H 15.036654 0.000000 33 H 13.469529 4.163366 0.000000 34 H 10.079679 5.524251 6.068538 0.000000 35 H 9.762643 8.060102 7.049507 4.189892 0.000000 36 H 8.627192 6.889807 4.887918 3.980459 5.092430 37 H 6.626445 9.743841 9.777980 5.032209 7.444363 38 H 4.584407 11.783614 11.266189 6.953028 8.479475 39 H 2.673774 14.058536 13.157750 9.085251 9.811640 40 H 2.675435 13.216634 11.232024 8.522260 7.679864 41 H 4.599264 10.741100 8.923799 6.170442 5.859661 42 H 11.075184 5.193274 2.573655 4.776637 6.230786 43 H 11.339739 4.807813 3.535398 4.762998 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585208 2.284113 0.000000 39 H 8.302913 4.712429 2.456400 0.000000 40 H 6.564856 6.320951 4.954605 4.299223 0.000000 41 H 4.165130 4.771862 4.293353 4.954501 2.479074 42 H 2.498141 7.499387 8.825800 10.684648 8.971276 43 H 3.209687 6.966420 8.491380 10.557110 9.544206 41 42 43 41 H 0.000000 42 H 6.631362 0.000000 43 H 7.174283 1.778603 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): 0.3240879 0.0641934 0.0618321 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 2862.2134936762 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 = 2862.1794014512 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2239 2156. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2052 1753. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.34D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001198 -0.000000198 0.000000062 2 9 -0.000000287 -0.000001786 -0.000000002 3 9 -0.000001178 0.000000749 -0.000000117 4 8 0.000000982 0.000000394 0.000000044 5 1 0.000001089 0.000000489 0.000000099 6 7 0.000000123 0.000001314 0.000000069 7 7 0.000000585 0.000000970 0.000000069 8 7 0.000000256 0.000001281 -0.000000051 9 7 0.000000064 0.000000009 -0.000000029 10 7 -0.000000821 -0.000001027 0.000000018 11 6 0.000000629 0.000001129 0.000000012 12 6 -0.000000226 0.000001552 -0.000000138 13 6 0.000000194 0.000001349 -0.000000002 14 6 0.000000218 0.000000541 -0.000000024 15 6 -0.000000226 0.000000144 0.000000039 16 6 -0.000000047 -0.000000679 0.000000023 17 6 -0.000000431 -0.000001277 0.000000020 18 6 -0.000001189 -0.000000887 -0.000000117 19 6 -0.000001340 -0.000000466 -0.000000073 20 6 -0.000000889 0.000000240 -0.000000110 21 6 -0.000000009 0.000000477 0.000000045 22 6 0.000000382 0.000000051 0.000000016 23 6 0.000001110 -0.000000499 0.000000094 24 6 0.000000460 -0.000000359 0.000000053 25 6 0.000000192 -0.000000479 0.000000019 26 6 0.000000627 -0.000000719 0.000000083 27 6 0.000000366 -0.000000776 0.000000066 28 6 -0.000000341 -0.000000739 0.000000064 29 6 -0.000000786 -0.000000588 0.000000032 30 6 -0.000000515 -0.000000378 -0.000000017 31 6 -0.000000563 -0.000000994 -0.000000214 32 1 0.000000913 0.000000835 0.000000060 33 1 -0.000000671 0.000001754 -0.000000090 34 1 0.000000532 -0.000000738 0.000000054 35 1 -0.000001549 -0.000001403 -0.000000085 36 1 -0.000000384 0.000000780 -0.000000040 37 1 0.000001503 -0.000000780 0.000000130 38 1 0.000001172 -0.000000801 0.000000091 39 1 0.000000712 -0.000001044 0.000000061 40 1 -0.000001302 -0.000000476 -0.000000093 41 1 -0.000000824 -0.000000206 -0.000000067 42 1 -0.000000319 0.000001564 -0.000000060 43 1 0.000000588 0.000001677 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001786 RMS 0.000000699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000041 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 26 76 86 DE= 1.36D-11 DEPred=-7.71D-12 R=-1.77D+00 Trust test=-1.77D+00 RLast= 3.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 -1 0 0 Eigenvalues --- 0.00209 0.00233 0.00365 0.00802 0.01041 Eigenvalues --- 0.01318 0.01559 0.01580 0.01669 0.01817 Eigenvalues --- 0.01916 0.01937 0.01986 0.02025 0.02106 Eigenvalues --- 0.02135 0.02154 0.02163 0.02177 0.02204 Eigenvalues --- 0.02211 0.02236 0.02252 0.02265 0.02391 Eigenvalues --- 0.02478 0.02525 0.02603 0.02617 0.02712 Eigenvalues --- 0.03187 0.03640 0.04173 0.05233 0.05439 Eigenvalues --- 0.05784 0.05878 0.06434 0.07020 0.07330 Eigenvalues --- 0.07869 0.08098 0.09250 0.10624 0.12541 Eigenvalues --- 0.12851 0.14182 0.15724 0.15854 0.15928 Eigenvalues --- 0.15995 0.16004 0.16010 0.16027 0.16162 Eigenvalues --- 0.16339 0.17441 0.18479 0.19830 0.21046 Eigenvalues --- 0.22006 0.22541 0.22910 0.22978 0.23842 Eigenvalues --- 0.24108 0.24424 0.24616 0.24934 0.25018 Eigenvalues --- 0.25504 0.25858 0.26178 0.26936 0.27848 Eigenvalues --- 0.29476 0.30051 0.30961 0.31566 0.32527 Eigenvalues --- 0.33125 0.33585 0.34388 0.34662 0.34909 Eigenvalues --- 0.35025 0.35194 0.35303 0.35325 0.35415 Eigenvalues --- 0.35427 0.35515 0.35626 0.35836 0.36049 Eigenvalues --- 0.36156 0.36395 0.36692 0.40480 0.42466 Eigenvalues --- 0.42527 0.43035 0.44531 0.45853 0.46502 Eigenvalues --- 0.46659 0.47713 0.48257 0.49104 0.50223 Eigenvalues --- 0.50891 0.51090 0.51817 0.52910 0.53689 Eigenvalues --- 0.54114 0.56835 0.58033 0.58799 0.60707 Eigenvalues --- 0.64628 0.68355 1.28545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-3.32611161D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09441366D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 -0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 -0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 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2.58372 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 -0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 -0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86620 -0.00000 0.00000 -0.00000 -0.00000 1.86619 A3 1.79354 0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 -0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 -0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A12 1.92772 -0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 -0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90441 0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 -0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 -0.00000 0.00000 0.00000 0.00000 2.01215 A23 2.00480 0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11733 0.00000 0.00000 -0.00000 -0.00000 2.11732 A25 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-9.599984D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675946 5.266864 7.282236 2 9 0 -1.112107 8.030610 3.892189 3 9 0 3.895928 9.709992 3.958756 4 8 0 3.114746 5.646231 4.846712 5 1 0 3.306531 5.419902 3.914991 6 7 0 5.274122 7.430741 0.935002 7 7 0 4.410479 6.014538 2.459428 8 7 0 4.980441 7.078953 3.073793 9 7 0 2.050508 7.512683 8.466842 10 7 0 -0.484140 9.387367 15.401930 11 6 0 4.610233 6.276197 1.179768 12 6 0 5.484067 7.909607 2.148442 13 6 0 4.949453 7.185146 4.522150 14 6 0 3.544676 6.939807 5.041687 15 6 0 2.434309 8.036710 4.932844 16 6 0 1.071788 7.565203 4.585906 17 6 0 0.122049 8.444057 4.215660 18 6 0 0.362445 9.864349 4.399272 19 6 0 1.650031 10.255202 4.347588 20 6 0 2.671529 9.404771 4.441676 21 6 0 3.085489 7.562563 6.293820 22 6 0 2.306297 6.890299 7.353248 23 6 0 1.026389 5.483216 8.854804 24 6 0 1.324873 6.728198 9.334692 25 6 0 0.937750 7.281969 10.646725 26 6 0 0.400412 6.469921 11.652754 27 6 0 0.030991 7.006640 12.875489 28 6 0 0.201125 8.375246 13.112441 29 6 0 0.743908 9.195428 12.117800 30 6 0 1.107990 8.648381 10.897407 31 6 0 -0.177897 8.935542 14.378868 32 1 0 4.264321 5.609198 0.403781 33 1 0 5.980284 8.834799 2.399922 34 1 0 0.846359 6.508844 4.649415 35 1 0 -0.458759 10.489144 4.744686 36 1 0 3.720695 8.340018 6.705880 37 1 0 0.459371 4.694683 9.327258 38 1 0 0.277616 5.404639 11.490612 39 1 0 -0.383000 6.371200 13.650068 40 1 0 0.876364 10.255203 12.304023 41 1 0 1.529267 9.276675 10.121820 42 1 0 5.323221 8.167798 4.797229 43 1 0 5.598897 6.417464 4.951388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186902 0.000000 3 F 5.976222 5.282534 0.000000 4 O 2.854092 4.945975 4.232359 0.000000 5 H 3.744404 5.132317 4.330610 0.977809 0.000000 6 N 7.610297 7.063195 4.029578 4.811326 4.098198 7 N 5.594297 6.051140 4.021085 2.741112 1.921187 8 N 5.649278 6.220495 2.980217 2.945632 2.502407 9 N 2.566571 5.585502 5.343836 4.209701 5.164946 10 N 9.358094 11.606432 12.257051 11.762683 12.730268 11 C 6.846087 6.571177 4.474814 4.009965 3.148703 12 C 6.916771 6.823841 3.006795 4.244669 3.749799 13 C 4.691879 6.152575 2.793238 2.416558 2.486750 14 C 3.363175 4.919027 2.995003 1.377024 1.906901 15 C 3.710365 3.695953 2.425912 2.486927 2.940150 16 C 3.594102 2.338214 3.601278 2.814987 3.169624 17 C 4.681137 1.341161 3.988829 4.145153 4.401913 18 C 5.583336 2.407081 3.564180 5.056470 5.353063 19 C 5.787603 3.575697 2.343607 4.861803 5.129450 20 C 5.116859 4.062777 1.351119 3.806195 4.069375 21 C 2.869497 4.858674 3.274261 2.401521 3.209156 22 C 1.742964 4.996472 4.690434 2.912734 3.870936 23 C 1.715139 5.974105 7.076099 4.522456 5.441029 24 C 2.543879 6.103768 6.663490 4.951390 5.917074 25 C 3.990660 7.098320 7.705520 6.407426 7.375273 26 C 4.709114 8.059147 9.050652 7.373485 8.331929 27 C 6.084174 9.113444 10.087317 8.707555 9.671474 28 C 6.769669 9.319678 9.961077 9.179269 10.147447 29 C 6.299602 8.512478 8.761850 8.431275 9.386571 30 C 4.982639 7.374521 7.552780 7.046339 8.000674 31 C 8.201104 10.567028 11.214925 10.607689 11.575563 32 H 7.357311 6.851146 5.439676 4.589393 3.644420 33 H 7.422565 7.292160 2.745991 4.936097 4.594118 34 H 3.026959 2.593213 4.474844 2.434873 2.788838 35 H 6.186141 2.682910 4.493112 6.019481 6.368910 36 H 3.735968 5.600765 3.074773 3.328689 4.060502 37 H 2.447358 6.567947 8.110738 5.294502 6.158319 38 H 4.436748 8.158621 9.399846 7.228353 8.158712 39 H 6.782927 9.924789 11.107577 9.500467 10.454153 40 H 7.123286 8.925346 8.891485 9.047899 9.983071 41 H 4.915621 6.880250 6.616057 6.597017 7.520511 42 H 5.281410 6.500105 2.262425 3.352329 3.520840 43 H 4.705982 6.982959 3.837468 2.603221 2.706324 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193108 6.625928 6.152853 0.000000 10 N 15.693246 14.242247 13.681131 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821927 15.424069 12 C 1.321297 2.200134 1.341603 7.202018 14.610209 13 C 3.610174 2.432208 1.452575 4.906298 12.358937 14 C 4.482953 2.876421 2.439957 3.780530 11.382290 15 C 4.941101 3.756622 3.294868 3.593195 10.951866 16 C 5.568374 4.251273 4.219062 4.002789 11.078248 17 C 6.191396 5.232355 5.174103 4.760143 11.242328 18 C 6.484458 5.913596 5.553486 4.992496 11.045483 19 C 5.723404 5.400782 4.775221 4.964881 11.291868 20 C 4.792395 4.294989 3.551282 4.490838 11.405512 21 C 5.790028 4.342181 3.767398 2.407426 9.951373 22 C 7.091822 5.398519 5.049789 1.301108 8.877115 23 C 9.195616 7.255012 7.183382 2.306094 7.771033 24 C 9.308326 7.569645 7.258447 1.376635 6.866956 25 C 10.636909 8.983210 8.586842 2.458323 5.391330 26 C 11.812978 10.040182 9.744032 3.736336 4.832209 27 C 13.047816 11.342773 10.980688 4.875520 3.509433 28 C 13.225634 11.695224 11.193599 5.074034 2.595330 29 C 12.193930 10.809531 10.208905 4.227095 3.511474 30 C 10.866868 9.436262 8.869493 2.843554 4.834429 31 C 14.585145 13.101851 12.564238 6.476293 1.159563 32 H 2.149398 2.100321 3.130811 8.575382 16.179212 33 H 2.148496 3.228266 2.129973 7.348377 14.530874 34 H 5.852507 4.212283 4.460744 4.126792 11.210384 35 H 7.532161 6.996712 6.633715 5.386110 10.714075 36 H 6.045077 4.890400 4.045899 2.564175 9.715907 37 H 10.054740 8.032456 8.076549 3.348605 7.733895 38 H 11.852893 9.950619 9.785843 4.090254 5.633898 39 H 13.957025 12.179288 11.879604 5.838730 3.489486 40 H 12.512894 11.286685 10.589105 4.860452 3.493012 41 H 10.091038 8.812217 8.149556 2.474331 5.652045 42 H 3.932233 3.306801 2.067198 4.960432 12.152056 43 H 4.154945 2.790081 2.084567 5.113607 12.451404 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060814 3.615608 1.517732 0.000000 15 C 4.681841 4.131595 2.686965 1.564595 0.000000 16 C 5.077785 5.052529 3.896767 2.591145 1.482953 17 C 5.836099 5.771505 4.998262 3.828768 2.454961 18 C 6.425243 5.926067 5.313556 4.369466 2.813820 19 C 5.884756 5.003788 4.510199 3.881146 2.424731 20 C 4.917987 3.924896 3.181533 2.682992 1.472790 21 C 5.489363 4.801851 2.599158 1.471908 1.581488 22 C 6.617938 6.182816 3.884370 2.622850 2.681232 23 C 8.507581 8.410324 6.087602 4.796174 4.887161 24 C 8.803447 8.386704 6.042098 4.837581 4.724332 25 C 10.204018 9.658351 7.322128 6.191089 5.954642 26 C 11.289091 10.874199 8.488277 7.335761 7.193661 27 C 12.581450 12.067349 9.695432 8.585970 8.361973 28 C 12.893212 12.179309 9.887166 8.853071 8.485724 29 C 11.962898 11.113530 8.911888 7.937474 7.471525 30 C 10.598371 9.810211 7.585632 6.568570 6.140788 31 C 14.290365 13.516423 11.247600 10.248094 9.841691 32 H 1.080138 3.134247 4.462508 4.878380 5.454738 33 H 3.148375 1.079563 2.878857 4.062278 4.430189 34 H 5.124385 5.452095 4.160404 2.760529 2.221777 35 H 7.493480 6.979375 6.341505 5.358497 3.797325 36 H 5.965614 4.905607 2.759032 2.181997 2.211434 37 H 9.279679 9.333740 7.032234 5.738101 5.863481 38 H 11.218052 10.984450 8.576464 7.390470 7.388061 39 H 13.433160 13.002945 10.602663 9.479144 9.311345 40 H 12.390453 11.395990 9.304454 8.417438 7.853864 41 H 9.922476 9.004670 6.886834 5.943953 5.411293 42 H 4.143975 2.666197 1.086726 2.175073 2.895062 43 H 3.901607 3.177450 1.093325 2.121513 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761748 2.373264 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332495 0.000000 21 C 2.640449 3.725286 4.037636 3.619207 2.644906 22 C 3.104463 4.126690 4.620554 4.559304 3.864352 23 C 4.749760 5.577281 6.283861 6.593616 6.128685 24 C 4.828623 5.531315 5.926220 6.116918 5.737519 25 C 6.068914 6.585926 6.784566 7.001899 6.783429 26 C 7.182669 7.699680 8.008533 8.321980 8.109930 27 C 8.373317 8.778787 8.951123 9.268200 9.157110 28 C 8.609066 8.897398 8.840971 9.080540 9.074413 29 C 7.713273 7.962104 7.756846 7.894326 7.917224 30 C 6.403877 6.757187 6.652832 6.765782 6.685300 31 C 9.967028 10.179505 10.037280 10.281507 10.348293 32 H 5.613233 6.302798 7.021032 6.631250 5.766105 33 H 5.521208 6.145609 6.051239 4.956010 3.929566 34 H 1.082010 2.111355 3.399436 3.843460 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377474 4.349928 3.676563 2.713129 37 H 5.576321 6.348230 7.142821 7.558714 7.137751 38 H 7.278304 7.885886 8.377549 8.742670 8.450998 39 H 9.257488 9.672635 9.916401 10.283716 10.164998 40 H 8.175796 8.322912 7.931077 7.993962 8.109399 41 H 5.812467 6.128315 5.869787 5.857803 5.795275 42 H 4.299123 5.240871 5.257942 4.248736 2.947540 43 H 4.684612 5.885936 6.293352 5.539525 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862027 3.587941 2.540542 1.475791 0.000000 26 C 6.092757 4.721744 3.032154 2.508934 1.400089 27 C 7.277182 5.973750 4.413337 3.780066 2.421859 28 C 7.448060 6.309130 5.212712 4.271646 2.796001 29 C 6.485985 5.518663 4.950501 3.764364 2.421356 30 C 5.126648 4.133746 3.767911 2.485200 1.399609 31 C 8.826254 7.727456 6.624511 5.707398 4.231768 32 H 6.316473 7.332815 9.050959 9.468563 10.898722 33 H 5.016060 6.466428 8.799982 8.614038 9.790209 34 H 2.971211 3.096392 4.332392 4.714755 6.047628 35 H 4.850400 5.234675 6.645152 6.196306 6.860778 36 H 1.085227 2.126333 4.476436 3.904943 4.939080 37 H 4.931833 3.482611 1.080050 2.210053 2.943449 38 H 6.288675 4.841540 2.741226 2.737983 2.161548 39 H 8.219741 6.866711 5.076362 4.654755 3.404988 40 H 6.946445 6.154467 5.889948 4.632262 3.404487 41 H 4.473656 3.736785 4.030949 2.675085 2.145756 42 H 2.759264 4.155366 6.491045 6.216736 7.364351 43 H 3.070927 4.102891 6.084184 6.130023 7.410163 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925185 13.244524 13.626100 12.746474 11.371686 33 H 11.060855 12.184980 12.180637 11.044765 9.797002 34 H 7.017631 8.281360 8.690373 7.937570 6.609348 35 H 8.038267 8.858760 8.655826 7.581750 6.610528 36 H 6.244446 7.311353 7.309762 6.235532 4.948759 37 H 2.926240 4.256595 5.285910 5.303282 4.303232 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405000 3.871143 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609011 9.726986 9.768400 8.695798 7.430431 43 H 8.481468 9.702580 9.978558 9.090955 7.778198 31 32 33 34 35 31 C 0.000000 32 H 15.036652 0.000000 33 H 13.469539 4.163366 0.000000 34 H 10.079693 5.524240 6.068564 0.000000 35 H 9.762685 8.060075 7.049542 4.189893 0.000000 36 H 8.627190 6.889802 4.887926 3.980459 5.092431 37 H 6.626444 9.743840 9.777987 5.032212 7.444374 38 H 4.584407 11.783611 11.266191 6.953036 8.479502 39 H 2.673774 14.058533 13.157753 9.085264 9.811678 40 H 2.675435 13.216633 11.232042 8.522273 7.679900 41 H 4.599264 10.741099 8.923818 6.170452 5.859685 42 H 11.075177 5.193273 2.573655 4.776638 6.230786 43 H 11.339728 4.807819 3.535385 4.762998 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549444 0.000000 38 H 6.585203 2.284113 0.000000 39 H 8.302909 4.712429 2.456401 0.000000 40 H 6.564858 6.320950 4.954605 4.299223 0.000000 41 H 4.165133 4.771861 4.293353 4.954501 2.479074 42 H 2.498139 7.499382 8.825789 10.684637 8.971274 43 H 3.209688 6.966415 8.491365 10.557095 9.544202 41 42 43 41 H 0.000000 42 H 6.631363 0.000000 43 H 7.174283 1.778603 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): 0.3240876 0.0641933 0.0618320 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 2862.2132132861 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 = 2862.1791210637 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1219 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1261 709. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001122 -0.000000309 0.000000132 2 9 -0.000000261 -0.000001798 0.000000079 3 9 -0.000001124 0.000000743 -0.000000044 4 8 0.000000892 0.000000463 0.000000168 5 1 0.000001130 0.000000446 -0.000000082 6 7 -0.000000115 0.000001478 -0.000000132 7 7 0.000001131 0.000000943 0.000000115 8 7 0.000000230 0.000001200 -0.000000149 9 7 0.000000002 -0.000000050 0.000000129 10 7 -0.000000852 -0.000001012 -0.000000129 11 6 0.000000539 0.000000977 0.000000133 12 6 -0.000000420 0.000001591 0.000000169 13 6 0.000000147 0.000001275 -0.000000117 14 6 0.000000481 0.000000759 -0.000000165 15 6 -0.000000363 0.000000054 -0.000000013 16 6 0.000000011 -0.000000693 -0.000000067 17 6 -0.000000448 -0.000000892 -0.000000071 18 6 -0.000001310 -0.000001279 0.000000017 19 6 -0.000001318 -0.000000218 -0.000000051 20 6 -0.000000930 0.000000138 -0.000000166 21 6 0.000000019 0.000000391 0.000000032 22 6 0.000000403 0.000000102 0.000000073 23 6 0.000001122 -0.000000491 0.000000106 24 6 0.000000494 -0.000000287 -0.000000003 25 6 0.000000237 -0.000000481 0.000000014 26 6 0.000000624 -0.000000711 0.000000041 27 6 0.000000340 -0.000001008 -0.000000027 28 6 -0.000000332 -0.000000735 -0.000000078 29 6 -0.000000714 -0.000000508 -0.000000137 30 6 -0.000000458 -0.000000442 -0.000000053 31 6 -0.000000640 -0.000000869 0.000000259 32 1 0.000000981 0.000000802 0.000000019 33 1 -0.000000723 0.000001854 -0.000000130 34 1 0.000000525 -0.000000792 0.000000083 35 1 -0.000001473 -0.000001435 -0.000000068 36 1 -0.000000368 0.000000820 -0.000000069 37 1 0.000001495 -0.000000770 0.000000107 38 1 0.000001157 -0.000000785 0.000000105 39 1 0.000000657 -0.000001049 0.000000095 40 1 -0.000001302 -0.000000420 -0.000000067 41 1 -0.000000814 -0.000000212 -0.000000041 42 1 -0.000000334 0.000001521 -0.000000062 43 1 0.000000559 0.000001687 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001854 RMS 0.000000707 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 0.000000114 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 26 76 87 DE= 2.73D-12 DEPred=-9.60D-12 R=-2.84D-01 Trust test=-2.84D-01 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 -1 0 0 Eigenvalues --- 0.00193 0.00204 0.00366 0.00802 0.01024 Eigenvalues --- 0.01284 0.01549 0.01628 0.01676 0.01819 Eigenvalues --- 0.01909 0.01955 0.01973 0.02044 0.02104 Eigenvalues --- 0.02136 0.02154 0.02166 0.02193 0.02209 Eigenvalues --- 0.02213 0.02235 0.02251 0.02262 0.02388 Eigenvalues --- 0.02494 0.02553 0.02597 0.02610 0.02906 Eigenvalues --- 0.03206 0.03675 0.04607 0.05181 0.05442 Eigenvalues --- 0.05751 0.05860 0.06440 0.07019 0.07286 Eigenvalues --- 0.07959 0.08056 0.09254 0.10855 0.12568 Eigenvalues --- 0.12755 0.14536 0.15763 0.15859 0.15918 Eigenvalues --- 0.15995 0.16004 0.16010 0.16020 0.16151 Eigenvalues --- 0.16433 0.17440 0.18865 0.19816 0.21059 Eigenvalues --- 0.21997 0.22438 0.22899 0.23001 0.23857 Eigenvalues --- 0.24094 0.24482 0.24668 0.24941 0.25016 Eigenvalues --- 0.25635 0.25932 0.26244 0.26765 0.27807 Eigenvalues --- 0.29561 0.30026 0.30857 0.31625 0.32650 Eigenvalues --- 0.33202 0.33682 0.34348 0.34748 0.34934 Eigenvalues --- 0.35054 0.35218 0.35316 0.35347 0.35416 Eigenvalues --- 0.35429 0.35525 0.35603 0.35834 0.36045 Eigenvalues --- 0.36167 0.36415 0.36587 0.40492 0.42489 Eigenvalues --- 0.42577 0.43887 0.44639 0.45853 0.46434 Eigenvalues --- 0.46675 0.47919 0.48223 0.49267 0.50080 Eigenvalues --- 0.50695 0.51113 0.51928 0.52947 0.53831 Eigenvalues --- 0.54138 0.56831 0.58097 0.58928 0.60861 Eigenvalues --- 0.64617 0.68504 1.28521 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.45240204D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93274236D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29373 R2 3.24114 0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 -0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 -0.00000 0.00000 -0.00000 -0.00000 2.95665 R22 2.78150 0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80238 -0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 -0.00000 0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 -0.00000 0.00000 0.00001 0.00001 2.98859 R26 2.54340 0.00000 0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 -0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54469 R30 2.05629 -0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 -0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 0.00000 0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 -0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 -0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 -0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 -0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 -0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 -0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86619 -0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 -0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 -0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A11 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 -0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 -0.00000 0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90441 0.00000 0.00000 -0.00000 -0.00000 1.90440 A18 1.95828 -0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A20 1.90840 -0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 0.00000 0.00000 0.00000 0.00000 1.97400 A22 2.01215 0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 -0.00000 0.00000 -0.00000 -0.00000 2.00480 A24 2.11732 -0.00000 0.00000 0.00000 0.00000 2.11733 A25 2.10779 -0.00000 0.00000 -0.00000 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0.00000 0.00003 0.00003 1.24517 D78 -1.91114 0.00000 0.00000 0.00004 0.00004 -1.91110 D79 -2.69729 -0.00000 0.00000 0.00002 0.00002 -2.69727 D80 0.42961 0.00000 0.00000 0.00003 0.00003 0.42964 D81 0.00920 -0.00000 0.00000 -0.00000 -0.00000 0.00920 D82 3.13985 -0.00000 0.00000 -0.00001 -0.00001 3.13985 D83 -3.12008 0.00000 0.00000 -0.00000 -0.00000 -3.12008 D84 0.01057 -0.00000 0.00000 -0.00001 -0.00001 0.01057 D85 -2.95255 -0.00000 0.00000 -0.00006 -0.00006 -2.95261 D86 0.18976 -0.00000 0.00000 -0.00005 -0.00005 0.18971 D87 0.20044 -0.00000 0.00000 -0.00005 -0.00005 0.20038 D88 -2.94043 -0.00000 0.00000 -0.00005 -0.00005 -2.94048 D89 -3.13180 0.00000 0.00000 0.00000 0.00000 -3.13180 D90 0.02286 0.00000 0.00000 -0.00000 -0.00000 0.02285 D91 0.00907 0.00000 0.00000 -0.00000 -0.00000 0.00907 D92 -3.11946 -0.00000 0.00000 -0.00000 -0.00000 -3.11946 D93 3.13372 -0.00000 0.00000 -0.00000 -0.00000 3.13372 D94 -0.00710 -0.00000 0.00000 -0.00000 -0.00000 -0.00711 D95 -0.00717 -0.00000 0.00000 0.00000 0.00000 -0.00717 D96 3.13519 0.00000 0.00000 0.00000 0.00000 3.13520 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12396 0.00000 0.00000 0.00000 0.00000 3.12397 D100 -0.01126 0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13370 0.00000 0.00000 0.00000 0.00000 3.13371 D104 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-7.305361D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.676021 5.266834 7.282253 2 9 0 -1.112120 8.030630 3.892309 3 9 0 3.895920 9.710002 3.958757 4 8 0 3.114760 5.646230 4.846698 5 1 0 3.306558 5.419892 3.914982 6 7 0 5.274052 7.430748 0.934966 7 7 0 4.410511 6.014507 2.459415 8 7 0 4.980436 7.078951 3.073765 9 7 0 2.050539 7.512669 8.466841 10 7 0 -0.484238 9.387408 15.401866 11 6 0 4.610223 6.276172 1.179750 12 6 0 5.484003 7.909625 2.148400 13 6 0 4.949464 7.185147 4.522121 14 6 0 3.544693 6.939805 5.041676 15 6 0 2.434327 8.036708 4.932858 16 6 0 1.071795 7.565207 4.585949 17 6 0 0.122047 8.444069 4.215747 18 6 0 0.362451 9.864358 4.399376 19 6 0 1.650037 10.255212 4.347660 20 6 0 2.671534 9.404776 4.441706 21 6 0 3.085529 7.562549 6.293822 22 6 0 2.306347 6.890280 7.353254 23 6 0 1.026450 5.483191 8.854813 24 6 0 1.324909 6.728183 9.334692 25 6 0 0.937761 7.281963 10.646714 26 6 0 0.400366 6.469931 11.652726 27 6 0 0.030918 7.006663 12.875447 28 6 0 0.201083 8.375264 13.112404 29 6 0 0.743923 9.195429 12.117782 30 6 0 1.108030 8.648370 10.897401 31 6 0 -0.177970 8.935571 14.378817 32 1 0 4.264327 5.609155 0.403771 33 1 0 5.980183 8.834841 2.399868 34 1 0 0.846368 6.508847 4.649448 35 1 0 -0.458742 10.489148 4.744824 36 1 0 3.720739 8.340003 6.705878 37 1 0 0.459443 4.694651 9.327270 38 1 0 0.277540 5.404653 11.490580 39 1 0 -0.383120 6.371235 13.650012 40 1 0 0.876402 10.255201 12.304008 41 1 0 1.529350 9.276652 10.121827 42 1 0 5.323232 8.167800 4.797195 43 1 0 5.598915 6.417467 4.951352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186909 0.000000 3 F 5.976230 5.282535 0.000000 4 O 2.854091 4.945982 4.232363 0.000000 5 H 3.744407 5.132367 4.330625 0.977808 0.000000 6 N 7.610282 7.063210 4.029585 4.811309 4.098179 7 N 5.594302 6.051231 4.021133 2.741116 1.921186 8 N 5.649273 6.220527 2.980237 2.945628 2.502397 9 N 2.566571 5.585431 5.343831 4.209703 5.164951 10 N 9.358097 11.606248 12.257023 11.762686 12.730272 11 C 6.846083 6.571250 4.474852 4.009956 3.148692 12 C 6.916756 6.823834 3.006784 4.244653 3.749780 13 C 4.691874 6.152586 2.793247 2.416558 2.486742 14 C 3.363175 4.919030 2.995007 1.377024 1.906904 15 C 3.710375 3.695953 2.425911 2.486926 2.940168 16 C 3.594114 2.338214 3.601278 2.814990 3.169659 17 C 4.681144 1.341161 3.988829 4.145158 4.401957 18 C 5.583338 2.407080 3.564179 5.056471 5.353100 19 C 5.787609 3.575698 2.343607 4.861807 5.129483 20 C 5.116866 4.062777 1.351120 3.806197 4.069397 21 C 2.869496 4.858665 3.274267 2.401521 3.209161 22 C 1.742965 4.996445 4.690436 2.912734 3.870940 23 C 1.715138 5.974059 7.076098 4.522456 5.441032 24 C 2.543880 6.103689 6.663485 4.951392 5.917078 25 C 3.990661 7.098204 7.705508 6.407428 7.375278 26 C 4.709116 8.058999 9.050642 7.373495 8.331939 27 C 6.084176 9.113277 10.087302 8.707564 9.671483 28 C 6.769671 9.319519 9.961055 9.179272 10.147451 29 C 6.299604 8.512348 8.761824 8.431272 9.386570 30 C 4.982640 7.374414 7.552760 7.046334 8.000673 31 C 8.201106 10.566855 11.214900 10.607692 11.575568 32 H 7.357310 6.851249 5.439723 4.589387 3.644413 33 H 7.422544 7.292113 2.745941 4.936078 4.594097 34 H 3.026975 2.593215 4.474843 2.434875 2.788870 35 H 6.186139 2.682908 4.493112 6.019481 6.368946 36 H 3.735967 5.600751 3.074778 3.328690 4.060504 37 H 2.447356 6.567905 8.110737 5.294501 6.158319 38 H 4.436751 8.158470 9.399844 7.228371 8.158729 39 H 6.782928 9.924606 11.107564 9.500480 10.454165 40 H 7.123287 8.925224 8.891454 9.047891 9.983067 41 H 4.915621 6.880177 6.616033 6.597005 7.520505 42 H 5.281406 6.500107 2.262429 3.352329 3.520834 43 H 4.705969 6.982970 3.837477 2.603226 2.706311 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193100 6.625943 6.152859 0.000000 10 N 15.693235 14.242264 13.681145 7.618026 0.000000 11 C 1.354117 1.321324 2.090169 7.821931 15.424070 12 C 1.321297 2.200134 1.341603 7.202009 14.610205 13 C 3.610174 2.432206 1.452574 4.906307 12.358962 14 C 4.482942 2.876437 2.439957 3.780532 11.382293 15 C 4.941090 3.756664 3.294875 3.593180 10.951828 16 C 5.568368 4.251334 4.219078 4.002751 11.078164 17 C 6.191406 5.232437 5.174130 4.760082 11.242185 18 C 6.484475 5.913678 5.553514 4.992428 11.045322 19 C 5.723422 5.400858 4.775249 4.964835 11.291753 20 C 4.792401 4.295048 3.551303 4.490814 11.405451 21 C 5.790021 4.342199 3.767401 2.407426 9.951373 22 C 7.091812 5.398532 5.049790 1.301108 8.877115 23 C 9.195601 7.255018 7.183381 2.306093 7.771036 24 C 9.308315 7.569657 7.258452 1.376635 6.866957 25 C 10.636898 8.983224 8.586850 2.458322 5.391331 26 C 11.812974 10.040201 9.744050 3.736340 4.832210 27 C 13.047812 11.342792 10.980707 4.875523 3.509434 28 C 13.225624 11.695240 11.193611 5.074034 2.595330 29 C 12.193914 10.809541 10.208906 4.227091 3.511474 30 C 10.866851 9.436272 8.869491 2.843548 4.834429 31 C 14.585135 13.101867 12.564251 6.476293 1.159563 32 H 2.149399 2.100322 3.130812 8.575390 16.179213 33 H 2.148496 3.228266 2.129973 7.348360 14.530865 34 H 5.852492 4.212331 4.460752 4.126763 11.210313 35 H 7.532181 6.996794 6.633742 5.386030 10.713870 36 H 6.045076 4.890416 4.045903 2.564184 9.715920 37 H 10.054723 8.032459 8.076546 3.348605 7.733901 38 H 11.852897 9.950643 9.785871 4.090263 5.633898 39 H 13.957025 12.179311 11.879629 5.838735 3.489487 40 H 12.512872 11.286692 10.589100 4.860445 3.493012 41 H 10.091015 8.812221 8.149544 2.474319 5.652045 42 H 3.932235 3.306803 2.067199 4.960444 12.152086 43 H 4.154953 2.790060 2.084565 5.113619 12.451448 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480340 2.538730 0.000000 14 C 4.060817 3.615594 1.517733 0.000000 15 C 4.681863 4.131571 2.686965 1.564593 0.000000 16 C 5.077822 5.052509 3.896772 2.591146 1.482953 17 C 5.836162 5.771493 4.998271 3.828770 2.454960 18 C 6.425312 5.926058 5.313560 4.369464 2.813818 19 C 5.884821 5.003780 4.510206 3.881147 2.424732 20 C 4.918031 3.924883 3.181538 2.682993 1.472789 21 C 5.489371 4.801840 2.599156 1.471908 1.581491 22 C 6.617940 6.182804 3.884370 2.622851 2.681230 23 C 8.507576 8.410311 6.087603 4.796174 4.887156 24 C 8.803448 8.386695 6.042107 4.837583 4.724318 25 C 10.204019 9.658344 7.322143 6.191092 5.954620 26 C 11.289095 10.874203 8.488307 7.335772 7.193636 27 C 12.581454 12.067353 9.695463 8.585980 8.361942 28 C 12.893213 12.179304 9.887187 8.853074 8.485692 29 C 11.962896 11.113515 8.911895 7.937470 7.471494 30 C 10.598369 9.810193 7.585633 6.568564 6.140762 31 C 14.290367 13.516420 11.247623 10.248098 9.841656 32 H 1.080138 3.134247 4.462507 4.878387 5.454772 33 H 3.148375 1.079563 2.878859 4.062256 4.430142 34 H 5.124407 5.452071 4.160407 2.760529 2.221777 35 H 7.493553 6.979367 6.341507 5.358493 3.797323 36 H 5.965624 4.905601 2.759031 2.181998 2.211435 37 H 9.279670 9.333726 7.032234 5.738101 5.863477 38 H 11.218062 10.984464 8.576506 7.390490 7.388041 39 H 13.433166 13.002955 10.602702 9.479158 9.311314 40 H 12.390448 11.395967 9.304452 8.417428 7.853833 41 H 9.922470 9.004642 6.886820 5.943938 5.411270 42 H 4.143977 2.666198 1.086726 2.175073 2.895058 43 H 3.901597 3.177464 1.093325 2.121515 3.554842 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761751 2.373266 1.346595 0.000000 20 C 2.442127 2.733844 2.354755 1.332495 0.000000 21 C 2.640447 3.725278 4.037623 3.619201 2.644906 22 C 3.104452 4.126667 4.620526 4.559288 3.864346 23 C 4.749742 5.577246 6.283823 6.593593 6.128674 24 C 4.828585 5.531251 5.926150 6.116872 5.737496 25 C 6.068860 6.585834 6.784465 7.001830 6.783394 26 C 7.182602 7.699567 8.008411 8.321899 8.109891 27 C 8.373242 8.778658 8.950984 9.268105 9.157063 28 C 8.608993 8.897274 8.840831 9.080441 9.074362 29 C 7.713211 7.961999 7.756724 7.894237 7.917175 30 C 6.403825 6.757100 6.652731 6.765709 6.685260 31 C 9.966949 10.179370 10.037128 10.281399 10.348237 32 H 5.613288 6.302887 7.021128 6.631336 5.766163 33 H 5.521159 6.145558 6.051186 4.955958 3.929514 34 H 1.082010 2.111356 3.399436 3.843463 3.429401 35 H 3.304121 2.190796 1.088143 2.158567 3.326616 36 H 3.480131 4.377461 4.349908 3.676550 2.713125 37 H 5.576306 6.348199 7.142787 7.558694 7.137742 38 H 7.278238 7.885773 8.377430 8.742594 8.450965 39 H 9.257407 9.672496 9.916251 10.283615 10.164949 40 H 8.175737 8.322813 7.930958 7.993871 8.109348 41 H 5.812431 6.128253 5.869710 5.857743 5.795238 42 H 4.299122 5.240871 5.257938 4.248733 2.947538 43 H 4.684617 5.885943 6.293353 5.539528 4.213468 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888728 2.423368 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540543 1.475791 0.000000 26 C 6.092763 4.721749 3.032153 2.508935 1.400089 27 C 7.277186 5.973754 4.413338 3.780067 2.421860 28 C 7.448060 6.309130 5.212715 4.271647 2.796002 29 C 6.485979 5.518660 4.950505 3.764364 2.421356 30 C 5.126641 4.133742 3.767915 2.485200 1.399609 31 C 8.826254 7.727456 6.624514 5.707400 4.231769 32 H 6.316487 7.332822 9.050957 9.468566 10.898725 33 H 5.016038 6.466408 8.799963 8.614022 9.790195 34 H 2.971211 3.096384 4.332377 4.714723 6.047583 35 H 4.850384 5.234641 6.645104 6.196221 6.860653 36 H 1.085227 2.126335 4.476438 3.904950 4.939090 37 H 4.931832 3.482611 1.080050 2.210053 2.943451 38 H 6.288688 4.841550 2.741222 2.737985 2.161549 39 H 8.219749 6.866716 5.076361 4.654756 3.404989 40 H 6.946434 6.154462 5.889953 4.632262 3.404487 41 H 4.473641 3.736776 4.030953 2.675084 2.145755 42 H 2.759264 4.155369 6.491049 6.216748 7.364369 43 H 3.070920 4.102888 6.084185 6.130036 7.410186 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411825 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925188 13.244526 13.626102 12.746476 11.371689 33 H 11.060856 12.184981 12.180626 11.044741 9.796975 34 H 7.017573 8.281294 8.690312 7.937520 6.609307 35 H 8.038113 8.858583 8.655649 7.581597 6.610403 36 H 6.244466 7.311372 7.309775 6.235535 4.948758 37 H 2.926235 4.256594 5.285915 5.303290 4.303240 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155561 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390565 3.870474 3.394163 2.146469 1.083403 42 H 8.609045 9.727023 9.768426 8.695808 7.430436 43 H 8.481514 9.702630 9.978594 9.090970 7.778205 31 32 33 34 35 31 C 0.000000 32 H 15.036654 0.000000 33 H 13.469529 4.163366 0.000000 34 H 10.079627 5.524279 6.068519 0.000000 35 H 9.762492 8.060176 7.049490 4.189893 0.000000 36 H 8.627203 6.889816 4.887911 3.980458 5.092407 37 H 6.626449 9.743834 9.777968 5.032200 7.444331 38 H 4.584407 11.783616 11.266205 6.952977 8.479352 39 H 2.673774 14.058535 13.157763 9.085192 9.811487 40 H 2.675436 13.216634 11.232008 8.522227 7.679752 41 H 4.599265 10.741101 8.923776 6.170425 5.859592 42 H 11.075205 5.193276 2.573657 4.776637 6.230780 43 H 11.339768 4.807805 3.535412 4.763003 7.301811 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585231 2.284097 0.000000 39 H 8.302933 4.712424 2.456399 0.000000 40 H 6.564853 6.320960 4.954605 4.299222 0.000000 41 H 4.165118 4.771871 4.293353 4.954500 2.479075 42 H 2.498140 7.499385 8.825836 10.684683 8.971275 43 H 3.209681 6.966414 8.491426 10.557156 9.544206 41 42 43 41 H 0.000000 42 H 6.631350 0.000000 43 H 7.174267 1.778604 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): 0.3240890 0.0641937 0.0618322 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 2862.2144396767 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 = 2862.1803474426 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000056 -0.000033 0.000025 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2288. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 2417 2005. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2288. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2103 1841. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001353 0.000000117 -0.000000035 2 9 -0.000000224 -0.000001762 -0.000000044 3 9 -0.000001154 0.000000599 -0.000000017 4 8 0.000001048 0.000000400 0.000000391 5 1 0.000001009 0.000000596 -0.000000289 6 7 0.000000347 0.000000813 0.000000314 7 7 0.000000523 0.000000993 0.000000419 8 7 0.000000171 0.000000720 -0.000000335 9 7 0.000000157 0.000000114 -0.000000009 10 7 -0.000000795 -0.000001095 0.000000011 11 6 0.000000656 0.000001652 -0.000000446 12 6 -0.000000497 0.000002084 -0.000000263 13 6 0.000000264 0.000001384 0.000000140 14 6 0.000000695 0.000000255 0.000000212 15 6 -0.000000693 0.000000199 0.000000495 16 6 0.000000361 -0.000000962 -0.000000036 17 6 -0.000000553 -0.000000868 -0.000000000 18 6 -0.000001332 -0.000000957 -0.000000136 19 6 -0.000001604 -0.000000899 0.000000069 20 6 -0.000000522 0.000000501 -0.000000314 21 6 -0.000000048 0.000000786 -0.000000557 22 6 0.000000125 -0.000000173 -0.000000048 23 6 0.000000759 -0.000000705 0.000000459 24 6 0.000000541 -0.000000417 -0.000000076 25 6 0.000000121 -0.000000703 0.000000022 26 6 0.000000485 -0.000000799 0.000000392 27 6 0.000000409 -0.000001242 -0.000000222 28 6 -0.000000365 -0.000000611 0.000000264 29 6 -0.000000682 -0.000000580 -0.000000275 30 6 -0.000000486 0.000000115 0.000000097 31 6 -0.000000546 -0.000000875 -0.000000351 32 1 0.000000964 0.000000840 0.000000220 33 1 -0.000000697 0.000001697 -0.000000192 34 1 0.000000497 -0.000000633 0.000000116 35 1 -0.000001485 -0.000001437 -0.000000093 36 1 -0.000000321 0.000000618 -0.000000018 37 1 0.000001563 -0.000000721 0.000000090 38 1 0.000001213 -0.000000716 0.000000120 39 1 0.000000757 -0.000001056 0.000000058 40 1 -0.000001300 -0.000000451 -0.000000116 41 1 -0.000000886 -0.000000228 0.000000057 42 1 -0.000000304 0.000001560 -0.000000145 43 1 0.000000477 0.000001847 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002084 RMS 0.000000735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000113 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 26 60 76 88 DE= 2.91D-11 DEPred=-7.31D-11 R=-3.98D-01 Trust test=-3.98D-01 RLast= 1.97D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00210 0.00241 0.00323 0.00797 0.00957 Eigenvalues --- 0.01302 0.01554 0.01622 0.01665 0.01819 Eigenvalues --- 0.01911 0.01952 0.01975 0.02037 0.02105 Eigenvalues --- 0.02134 0.02154 0.02165 0.02189 0.02207 Eigenvalues --- 0.02212 0.02233 0.02251 0.02259 0.02391 Eigenvalues --- 0.02493 0.02545 0.02598 0.02610 0.02902 Eigenvalues --- 0.03191 0.03632 0.04421 0.05205 0.05453 Eigenvalues --- 0.05755 0.05853 0.06440 0.07051 0.07321 Eigenvalues --- 0.07855 0.08062 0.09255 0.10849 0.12536 Eigenvalues --- 0.12781 0.14477 0.15742 0.15855 0.15919 Eigenvalues --- 0.15996 0.16005 0.16011 0.16024 0.16156 Eigenvalues --- 0.16403 0.17483 0.18796 0.19801 0.21050 Eigenvalues --- 0.22002 0.22490 0.22891 0.22977 0.23828 Eigenvalues --- 0.24105 0.24490 0.24636 0.24930 0.25013 Eigenvalues --- 0.25610 0.25856 0.26147 0.26841 0.27799 Eigenvalues --- 0.29460 0.30042 0.30798 0.31635 0.32648 Eigenvalues --- 0.33152 0.33616 0.34359 0.34700 0.34944 Eigenvalues --- 0.35055 0.35214 0.35320 0.35343 0.35415 Eigenvalues --- 0.35428 0.35521 0.35625 0.35834 0.36040 Eigenvalues --- 0.36148 0.36431 0.36608 0.40401 0.42467 Eigenvalues --- 0.42541 0.43395 0.44593 0.45857 0.46543 Eigenvalues --- 0.46735 0.47811 0.48227 0.49239 0.50083 Eigenvalues --- 0.50693 0.51082 0.51935 0.52943 0.53815 Eigenvalues --- 0.54106 0.56824 0.58119 0.58868 0.60904 Eigenvalues --- 0.64601 0.68529 1.28536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.72649923D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61203 0.38797 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 -0.00000 -0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 -0.00000 -0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 -0.00000 0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 -0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 -0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 -0.00000 0.00000 2.19126 R16 2.04117 -0.00000 -0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 -0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 0.00000 -0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.95665 0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 -0.00000 -0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 -0.00000 -0.00000 -0.00000 -0.00000 2.80237 R24 2.78317 -0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98859 -0.00000 -0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 -0.00000 -0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 -0.00000 -0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 -0.00000 -0.00000 0.00000 -0.00000 2.54469 R30 2.05629 -0.00000 -0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 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0.00000 0.02286 D91 0.00907 -0.00000 0.00000 0.00000 0.00000 0.00907 D92 -3.11946 0.00000 0.00000 0.00000 0.00000 -3.11946 D93 3.13372 0.00000 0.00000 -0.00000 0.00000 3.13372 D94 -0.00711 0.00000 0.00000 -0.00000 0.00000 -0.00711 D95 -0.00717 0.00000 -0.00000 -0.00000 -0.00000 -0.00717 D96 3.13520 -0.00000 -0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 -0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12397 -0.00000 -0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 -0.00000 -0.00000 -0.00000 -0.01126 D101 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 -0.00000 0.00000 -3.13956 D103 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D104 -0.00430 -0.00000 -0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 -0.00000 -0.00000 0.00000 -0.00000 0.00342 D106 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 -0.00000 -0.00000 0.00000 0.00000 -3.13890 D112 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 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 0.000029 0.000004 NO Predicted change in Energy=-3.525643D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675973 5.266852 7.282241 2 9 0 -1.112108 8.030617 3.892234 3 9 0 3.895928 9.710002 3.958771 4 8 0 3.114755 5.646231 4.846704 5 1 0 3.306550 5.419897 3.914986 6 7 0 5.274075 7.430747 0.934984 7 7 0 4.410508 6.014514 2.459425 8 7 0 4.980439 7.078952 3.073780 9 7 0 2.050526 7.512674 8.466843 10 7 0 -0.484182 9.387387 15.401900 11 6 0 4.610233 6.276178 1.179762 12 6 0 5.484019 7.909623 2.148420 13 6 0 4.949460 7.185148 4.522136 14 6 0 3.544686 6.939806 5.041683 15 6 0 2.434318 8.036710 4.932854 16 6 0 1.071794 7.565205 4.585924 17 6 0 0.122051 8.444062 4.215695 18 6 0 0.362449 9.864352 4.399317 19 6 0 1.650034 10.255207 4.347624 20 6 0 2.671533 9.404775 4.441696 21 6 0 3.085508 7.562555 6.293822 22 6 0 2.306320 6.890288 7.353252 23 6 0 1.026409 5.483206 8.854806 24 6 0 1.324888 6.728190 9.334692 25 6 0 0.937756 7.281965 10.646721 26 6 0 0.400388 6.469926 11.652741 27 6 0 0.030955 7.006651 12.875469 28 6 0 0.201108 8.375254 13.112424 29 6 0 0.743921 9.195427 12.117793 30 6 0 1.108014 8.648375 10.897406 31 6 0 -0.177928 8.935556 14.378845 32 1 0 4.264336 5.609164 0.403781 33 1 0 5.980206 8.834835 2.399891 34 1 0 0.846367 6.508845 4.649429 35 1 0 -0.458752 10.489144 4.744744 36 1 0 3.720717 8.340009 6.705881 37 1 0 0.459392 4.694672 9.327259 38 1 0 0.277575 5.404646 11.490596 39 1 0 -0.383060 6.371218 13.650041 40 1 0 0.876391 10.255200 12.304019 41 1 0 1.529313 9.276662 10.121826 42 1 0 5.323227 8.167800 4.797212 43 1 0 5.598908 6.417468 4.951372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186901 0.000000 3 F 5.976222 5.282536 0.000000 4 O 2.854096 4.945976 4.232362 0.000000 5 H 3.744410 5.132341 4.330622 0.977809 0.000000 6 N 7.610286 7.063180 4.029588 4.811311 4.098181 7 N 5.594304 6.051191 4.021127 2.741114 1.921185 8 N 5.649278 6.220504 2.980234 2.945628 2.502398 9 N 2.566571 5.585478 5.343826 4.209703 5.164951 10 N 9.358095 11.606357 12.257025 11.762686 12.730272 11 C 6.846085 6.571207 4.474849 4.009957 3.148692 12 C 6.916761 6.823813 3.006787 4.244655 3.749782 13 C 4.691882 6.152577 2.793241 2.416558 2.486744 14 C 3.363178 4.919027 2.995005 1.377024 1.906903 15 C 3.710367 3.695953 2.425911 2.486927 2.940163 16 C 3.594104 2.338214 3.601279 2.814987 3.169643 17 C 4.681137 1.341161 3.988830 4.145154 4.401935 18 C 5.583333 2.407080 3.564181 5.056470 5.353083 19 C 5.787602 3.575697 2.343607 4.861805 5.129468 20 C 5.116859 4.062777 1.351120 3.806196 4.069389 21 C 2.869497 4.858672 3.274259 2.401521 3.209159 22 C 1.742964 4.996463 4.690430 2.912735 3.870940 23 C 1.715139 5.974084 7.076093 4.522460 5.441035 24 C 2.543880 6.103737 6.663480 4.951393 5.917079 25 C 3.990660 7.098275 7.705505 6.407429 7.375278 26 C 4.709116 8.059085 9.050639 7.373493 8.331937 27 C 6.084175 9.113375 10.087300 8.707562 9.671482 28 C 6.769670 9.319614 9.961055 9.179272 10.147452 29 C 6.299602 8.512429 8.761825 8.431274 9.386572 30 C 4.982639 7.374483 7.552759 7.046337 8.000676 31 C 8.201105 10.566958 11.214901 10.607692 11.575568 32 H 7.357310 6.851197 5.439720 4.589387 3.644412 33 H 7.422551 7.292104 2.745950 4.936081 4.594100 34 H 3.026962 2.593214 4.474845 2.434873 2.788856 35 H 6.186136 2.682909 4.493112 6.019481 6.368930 36 H 3.735968 5.600762 3.074767 3.328689 4.060503 37 H 2.447357 6.567925 8.110732 5.294506 6.158324 38 H 4.436750 8.158556 9.399838 7.228364 8.158724 39 H 6.782928 9.924712 11.107562 9.500476 10.454163 40 H 7.123286 8.925302 8.891456 9.047895 9.983070 41 H 4.915620 6.880229 6.616033 6.597012 7.520510 42 H 5.281414 6.500103 2.262421 3.352329 3.520835 43 H 4.705984 6.982962 3.837470 2.603225 2.706316 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193100 6.625939 6.152856 0.000000 10 N 15.693235 14.242259 13.681137 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821929 15.424070 12 C 1.321297 2.200134 1.341604 7.202008 14.610201 13 C 3.610174 2.432207 1.452574 4.906303 12.358948 14 C 4.482944 2.876433 2.439957 3.780531 11.382291 15 C 4.941090 3.756655 3.294873 3.593187 10.951845 16 C 5.568358 4.251312 4.219067 4.002775 11.078211 17 C 6.191383 5.232404 5.174112 4.760122 11.242267 18 C 6.484451 5.913647 5.553498 4.992471 11.045412 19 C 5.723404 5.400832 4.775235 4.964862 11.291812 20 C 4.792394 4.295033 3.551295 4.490825 11.405478 21 C 5.790021 4.342194 3.767400 2.407426 9.951372 22 C 7.091814 5.398530 5.049790 1.301108 8.877114 23 C 9.195605 7.255019 7.183384 2.306094 7.771034 24 C 9.308316 7.569655 7.258450 1.376635 6.866956 25 C 10.636899 8.983220 8.586846 2.458322 5.391331 26 C 11.812972 10.040195 9.744041 3.736338 4.832209 27 C 13.047810 11.342786 10.980697 4.875521 3.509434 28 C 13.225624 11.695235 11.193604 5.074033 2.595330 29 C 12.193917 10.809539 10.208904 4.227093 3.511473 30 C 10.866855 9.436271 8.869492 2.843551 4.834429 31 C 14.585135 13.101862 12.564243 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575388 16.179215 33 H 2.148496 3.228267 2.129973 7.348361 14.530860 34 H 5.852487 4.212313 4.460745 4.126782 11.210353 35 H 7.532155 6.996763 6.633727 5.386081 10.713986 36 H 6.045075 4.890412 4.045902 2.564178 9.715911 37 H 10.054728 8.032462 8.076550 3.348605 7.733898 38 H 11.852891 9.950634 9.785858 4.090258 5.633898 39 H 13.957021 12.179302 11.879617 5.838732 3.489487 40 H 12.512877 11.286692 10.589101 4.860448 3.493012 41 H 10.091021 8.812223 8.149549 2.474325 5.652045 42 H 3.932234 3.306802 2.067199 4.960439 12.152070 43 H 4.154952 2.790065 2.084566 5.113612 12.451423 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480340 2.538730 0.000000 14 C 4.060816 3.615595 1.517732 0.000000 15 C 4.681857 4.131574 2.686966 1.564595 0.000000 16 C 5.077803 5.052503 3.896768 2.591145 1.482953 17 C 5.836128 5.771478 4.998264 3.828769 2.454961 18 C 6.425278 5.926043 5.313557 4.369466 2.813819 19 C 5.884794 5.003769 4.510203 3.881147 2.424731 20 C 4.918017 3.924879 3.181536 2.682993 1.472789 21 C 5.489368 4.801840 2.599158 1.471908 1.581489 22 C 6.617939 6.182806 3.884372 2.622852 2.681230 23 C 8.507579 8.410315 6.087607 4.796176 4.887156 24 C 8.803448 8.386695 6.042104 4.837583 4.724324 25 C 10.204019 9.658343 7.322136 6.191091 5.954629 26 C 11.289093 10.874197 8.488293 7.335767 7.193647 27 C 12.581452 12.067346 9.695448 8.585976 8.361956 28 C 12.893213 12.179300 9.887176 8.853073 8.485706 29 C 11.962898 11.113516 8.911890 7.937471 7.471507 30 C 10.598371 9.810195 7.585631 6.568567 6.140773 31 C 14.290366 13.516415 11.247610 10.248096 9.841671 32 H 1.080138 3.134247 4.462507 4.878385 5.454764 33 H 3.148375 1.079562 2.878859 4.062260 4.430150 34 H 5.124394 5.452068 4.160404 2.760529 2.221777 35 H 7.493516 6.979352 6.341506 5.358497 3.797324 36 H 5.965621 4.905601 2.759031 2.181997 2.211434 37 H 9.279675 9.333731 7.032239 5.738104 5.863476 38 H 11.218057 10.984454 8.576487 7.390481 7.388050 39 H 13.433163 13.002946 10.602683 9.479151 9.311328 40 H 12.390451 11.395971 9.304451 8.417432 7.853846 41 H 9.922474 9.004649 6.886825 5.943945 5.411280 42 H 4.143976 2.666197 1.086726 2.175073 2.895060 43 H 3.901600 3.177463 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761750 2.373265 1.346594 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640448 3.725285 4.037632 3.619206 2.644905 22 C 3.104459 4.126682 4.620544 4.559297 3.864348 23 C 4.749750 5.577264 6.283841 6.593602 6.128676 24 C 4.828607 5.531289 5.926190 6.116896 5.737505 25 C 6.068891 6.585889 6.784523 7.001866 6.783409 26 C 7.182640 7.699632 8.008478 8.321941 8.109908 27 C 8.373283 8.778731 8.951061 9.268154 9.157083 28 C 8.609035 8.897346 8.840909 9.080492 9.074384 29 C 7.713247 7.962062 7.756794 7.894283 7.917196 30 C 6.403856 6.757153 6.652791 6.765748 6.685277 31 C 9.966993 10.179448 10.037213 10.281455 10.348261 32 H 5.613265 6.302845 7.021087 6.631303 5.766147 33 H 5.521160 6.145554 6.051182 4.955957 3.929519 34 H 1.082010 2.111355 3.399435 3.843461 3.429402 35 H 3.304121 2.190795 1.088143 2.158567 3.326616 36 H 3.480134 4.377471 4.349923 3.676560 2.713126 37 H 5.576311 6.348213 7.142801 7.558700 7.137742 38 H 7.278275 7.885836 8.377494 8.742633 8.450979 39 H 9.257452 9.672574 9.916333 10.283667 10.164970 40 H 8.175771 8.322874 7.931028 7.993919 8.109369 41 H 5.812454 6.128294 5.869758 5.857776 5.795253 42 H 4.299121 5.240869 5.257939 4.248734 2.947538 43 H 4.684614 5.885938 6.293352 5.539527 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092760 4.721746 3.032154 2.508934 1.400089 27 C 7.277184 5.973752 4.413338 3.780067 2.421860 28 C 7.448059 6.309129 5.212714 4.271647 2.796002 29 C 6.485981 5.518661 4.950503 3.764364 2.421356 30 C 5.126644 4.133744 3.767913 2.485200 1.399609 31 C 8.826253 7.727456 6.624512 5.707399 4.231768 32 H 6.316483 7.332820 9.050959 9.468566 10.898725 33 H 5.016041 6.466412 8.799968 8.614024 9.790195 34 H 2.971210 3.096389 4.332383 4.714741 6.047609 35 H 4.850397 5.234663 6.645128 6.196270 6.860726 36 H 1.085227 2.126334 4.476437 3.904946 4.939083 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288682 4.841545 2.741225 2.737984 2.161548 39 H 8.219745 6.866713 5.076362 4.654756 3.404988 40 H 6.946438 6.154464 5.889950 4.632262 3.404487 41 H 4.473648 3.736780 4.030950 2.675084 2.145756 42 H 2.759266 4.155370 6.491052 6.216745 7.364361 43 H 3.070923 4.102891 6.084191 6.130031 7.410175 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925188 13.244527 13.626103 12.746478 11.371690 33 H 11.060850 12.184974 12.180623 11.044743 9.796979 34 H 7.017606 8.281331 8.690347 7.937550 6.609332 35 H 8.038199 8.858682 8.655751 7.581688 6.610479 36 H 6.244455 7.311361 7.309766 6.235531 4.948756 37 H 2.926239 4.256595 5.285913 5.303285 4.303236 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609030 9.727006 9.768413 8.695802 7.430433 43 H 8.481492 9.702605 9.978574 9.090960 7.778200 31 32 33 34 35 31 C 0.000000 32 H 15.036655 0.000000 33 H 13.469525 4.163366 0.000000 34 H 10.079665 5.524262 6.068522 0.000000 35 H 9.762602 8.060132 7.049486 4.189892 0.000000 36 H 8.627194 6.889811 4.887913 3.980459 5.092426 37 H 6.626446 9.743837 9.777974 5.032203 7.444349 38 H 4.584407 11.783614 11.266193 6.953010 8.479434 39 H 2.673774 14.058535 13.157752 9.085232 9.811593 40 H 2.675435 13.216636 11.232013 8.522255 7.679842 41 H 4.599264 10.741103 8.923785 6.170443 5.859653 42 H 11.075190 5.193275 2.573656 4.776636 6.230784 43 H 11.339746 4.807808 3.535408 4.763000 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585216 2.284107 0.000000 39 H 8.302920 4.712427 2.456400 0.000000 40 H 6.564853 6.320954 4.954605 4.299223 0.000000 41 H 4.165123 4.771865 4.293353 4.954500 2.479074 42 H 2.498142 7.499389 8.825815 10.684662 8.971273 43 H 3.209683 6.966422 8.491398 10.557126 9.544200 41 42 43 41 H 0.000000 42 H 6.631355 0.000000 43 H 7.174272 1.778603 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): 0.3240882 0.0641935 0.0618321 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 2862.2137853478 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 = 2862.1796931229 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000036 0.000022 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 20. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2346 1840. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2870. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2749 1777. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001230 -0.000000308 0.000000116 2 9 -0.000000182 -0.000001772 0.000000057 3 9 -0.000001171 0.000000746 -0.000000133 4 8 0.000001021 0.000000395 0.000000012 5 1 0.000001025 0.000000493 0.000000135 6 7 0.000000022 0.000001376 -0.000000150 7 7 0.000000824 0.000001072 0.000000083 8 7 0.000000125 0.000001222 -0.000000070 9 7 -0.000000062 0.000000076 0.000000032 10 7 -0.000000838 -0.000001055 -0.000000122 11 6 0.000000557 0.000001023 0.000000000 12 6 -0.000000194 0.000001498 0.000000106 13 6 0.000000211 0.000001347 0.000000014 14 6 0.000000263 0.000000593 0.000000070 15 6 -0.000000036 0.000000078 -0.000000169 16 6 -0.000000005 -0.000000633 -0.000000007 17 6 -0.000000708 -0.000001158 -0.000000011 18 6 -0.000001047 -0.000000945 -0.000000061 19 6 -0.000001332 -0.000000489 -0.000000039 20 6 -0.000001091 0.000000300 -0.000000090 21 6 0.000000113 0.000000510 -0.000000104 22 6 0.000000307 0.000000057 0.000000065 23 6 0.000001122 -0.000000500 0.000000145 24 6 0.000000478 -0.000000357 0.000000008 25 6 0.000000201 -0.000000498 0.000000022 26 6 0.000000642 -0.000000714 -0.000000001 27 6 0.000000309 -0.000001028 -0.000000001 28 6 -0.000000321 -0.000000847 -0.000000108 29 6 -0.000000678 -0.000000425 -0.000000153 30 6 -0.000000457 -0.000000452 -0.000000071 31 6 -0.000000673 -0.000000779 0.000000305 32 1 0.000000934 0.000000839 0.000000050 33 1 -0.000000702 0.000001796 -0.000000101 34 1 0.000000510 -0.000000841 0.000000042 35 1 -0.000001533 -0.000001427 -0.000000029 36 1 -0.000000385 0.000000776 -0.000000005 37 1 0.000001551 -0.000000768 0.000000113 38 1 0.000001146 -0.000000776 0.000000109 39 1 0.000000650 -0.000001047 0.000000091 40 1 -0.000001282 -0.000000423 -0.000000054 41 1 -0.000000793 -0.000000207 -0.000000020 42 1 -0.000000324 0.000001531 -0.000000064 43 1 0.000000570 0.000001720 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001796 RMS 0.000000703 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 0.000000064 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 26 76 89 DE= -5.32D-11 DEPred=-3.53D-11 R= 1.51D+00 Trust test= 1.51D+00 RLast= 9.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00122 0.00207 0.00293 0.00786 0.01016 Eigenvalues --- 0.01262 0.01542 0.01615 0.01687 0.01818 Eigenvalues --- 0.01900 0.01954 0.01972 0.02036 0.02104 Eigenvalues --- 0.02132 0.02154 0.02164 0.02187 0.02205 Eigenvalues --- 0.02211 0.02230 0.02250 0.02262 0.02386 Eigenvalues --- 0.02494 0.02545 0.02587 0.02607 0.02915 Eigenvalues --- 0.03140 0.03645 0.04629 0.05128 0.05458 Eigenvalues --- 0.05841 0.05869 0.06412 0.07029 0.07435 Eigenvalues --- 0.07897 0.08024 0.09254 0.10777 0.12495 Eigenvalues --- 0.12924 0.14663 0.15807 0.15869 0.15908 Eigenvalues --- 0.15995 0.16005 0.16012 0.16016 0.16140 Eigenvalues --- 0.16435 0.17478 0.19144 0.19898 0.20996 Eigenvalues --- 0.21999 0.22482 0.22881 0.22983 0.23849 Eigenvalues --- 0.24147 0.24491 0.24811 0.24923 0.25013 Eigenvalues --- 0.25654 0.25945 0.26113 0.26578 0.27828 Eigenvalues --- 0.29427 0.29958 0.30728 0.31567 0.32612 Eigenvalues --- 0.33245 0.33572 0.34315 0.34778 0.34968 Eigenvalues --- 0.35074 0.35217 0.35318 0.35399 0.35419 Eigenvalues --- 0.35441 0.35569 0.35599 0.35861 0.36029 Eigenvalues --- 0.36144 0.36418 0.36548 0.40364 0.42465 Eigenvalues --- 0.42539 0.43884 0.44521 0.45850 0.46257 Eigenvalues --- 0.46744 0.47934 0.48172 0.49419 0.49994 Eigenvalues --- 0.50738 0.51054 0.51963 0.52952 0.54039 Eigenvalues --- 0.54177 0.56857 0.58070 0.58886 0.60972 Eigenvalues --- 0.64607 0.68882 1.28543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-9.71186065D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43969 0.56031 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 -0.00000 0.00000 3.29373 R2 3.24114 -0.00000 -0.00000 0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 -0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 -0.00000 -0.00000 0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 0.00000 2.60220 R7 2.55891 0.00000 0.00000 -0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 -0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 -0.00000 0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 0.00000 -0.00000 2.53526 R12 2.74497 0.00000 -0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 -0.00000 0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 -0.00000 0.00000 0.00000 2.60146 R15 2.19126 -0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 -0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 -0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 0.00000 -0.00000 -0.00000 -0.00000 2.95665 R22 2.78150 0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80237 0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 -0.00000 -0.00000 0.00000 0.00000 2.78317 R25 2.98858 -0.00000 0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 0.00000 -0.00000 0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 -0.00000 0.00000 2.04470 R28 2.74416 0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54469 -0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 -0.00000 0.00000 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0.00100 -0.00000 -0.00000 0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 -0.00000 0.00000 -0.00000 -3.14138 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 -0.00000 0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.495167D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.676004 5.266842 7.282250 2 9 0 -1.112117 8.030620 3.892279 3 9 0 3.895920 9.709997 3.958750 4 8 0 3.114760 5.646229 4.846703 5 1 0 3.306546 5.419898 3.914983 6 7 0 5.274078 7.430745 0.934975 7 7 0 4.410492 6.014523 2.459416 8 7 0 4.980436 7.078953 3.073772 9 7 0 2.050530 7.512673 8.466841 10 7 0 -0.484212 9.387398 15.401883 11 6 0 4.610221 6.276185 1.179752 12 6 0 5.484028 7.909618 2.148412 13 6 0 4.949462 7.185148 4.522128 14 6 0 3.544690 6.939805 5.041680 15 6 0 2.434323 8.036708 4.932857 16 6 0 1.071794 7.565203 4.585940 17 6 0 0.122047 8.444062 4.215726 18 6 0 0.362448 9.864352 4.399351 19 6 0 1.650033 10.255205 4.347641 20 6 0 2.671533 9.404773 4.441696 21 6 0 3.085519 7.562552 6.293822 22 6 0 2.306334 6.890284 7.353253 23 6 0 1.026434 5.483197 8.854811 24 6 0 1.324899 6.728187 9.334692 25 6 0 0.937757 7.281965 10.646717 26 6 0 0.400375 6.469930 11.652732 27 6 0 0.030935 7.006658 12.875457 28 6 0 0.201093 8.375260 13.112413 29 6 0 0.743920 9.195429 12.117787 30 6 0 1.108020 8.648374 10.897403 31 6 0 -0.177951 8.935565 14.378830 32 1 0 4.264316 5.609176 0.403771 33 1 0 5.980226 8.834823 2.399883 34 1 0 0.846367 6.508843 4.649442 35 1 0 -0.458747 10.489143 4.744792 36 1 0 3.720730 8.340006 6.705879 37 1 0 0.459425 4.694659 9.327268 38 1 0 0.277556 5.404651 11.490587 39 1 0 -0.383091 6.371227 13.650025 40 1 0 0.876395 10.255202 12.304012 41 1 0 1.529330 9.276658 10.121827 42 1 0 5.323227 8.167802 4.797202 43 1 0 5.598913 6.417470 4.951361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186906 0.000000 3 F 5.976229 5.282533 0.000000 4 O 2.854092 4.945981 4.232361 0.000000 5 H 3.744407 5.132345 4.330615 0.977809 0.000000 6 N 7.610290 7.063213 4.029580 4.811316 4.098187 7 N 5.594299 6.051194 4.021108 2.741113 1.921185 8 N 5.649275 6.220516 2.980226 2.945629 2.502401 9 N 2.566571 5.585447 5.343836 4.209703 5.164949 10 N 9.358096 11.606295 12.257036 11.762686 12.730270 11 C 6.846085 6.571225 4.474831 4.009959 3.148695 12 C 6.916763 6.823844 3.006788 4.244660 3.749788 13 C 4.691876 6.152582 2.793242 2.416558 2.486746 14 C 3.363175 4.919029 2.995007 1.377024 1.906902 15 C 3.710371 3.695953 2.425912 2.486927 2.940159 16 C 3.594109 2.338214 3.601277 2.814990 3.169643 17 C 4.681141 1.341161 3.988828 4.145158 4.401937 18 C 5.583336 2.407081 3.564180 5.056472 5.353083 19 C 5.787605 3.575696 2.343607 4.861805 5.129466 20 C 5.116864 4.062777 1.351119 3.806197 4.069385 21 C 2.869496 4.858667 3.274268 2.401521 3.209158 22 C 1.742964 4.996450 4.690439 2.912735 3.870939 23 C 1.715139 5.974069 7.076101 4.522457 5.441032 24 C 2.543880 6.103707 6.663490 4.951392 5.917077 25 C 3.990660 7.098232 7.705515 6.407428 7.375276 26 C 4.709115 8.059034 9.050648 7.373494 8.331937 27 C 6.084175 9.113318 10.087310 8.707562 9.671481 28 C 6.769670 9.319559 9.961065 9.179272 10.147450 29 C 6.299603 8.512381 8.761836 8.431273 9.386569 30 C 4.982639 7.374442 7.552770 7.046336 8.000673 31 C 8.201105 10.566899 11.214912 10.607692 11.575566 32 H 7.357311 6.851212 5.439698 4.589389 3.644414 33 H 7.422555 7.292141 2.745965 4.936087 4.594106 34 H 3.026969 2.593214 4.474842 2.434876 2.788855 35 H 6.186137 2.682910 4.493112 6.019481 6.368930 36 H 3.735966 5.600756 3.074783 3.328689 4.060503 37 H 2.447357 6.567914 8.110740 5.294502 6.158320 38 H 4.436750 8.158505 9.399847 7.228367 8.158725 39 H 6.782927 9.924650 11.107572 9.500478 10.454162 40 H 7.123287 8.925257 8.891467 9.047894 9.983067 41 H 4.915622 6.880198 6.616044 6.597010 7.520506 42 H 5.281408 6.500105 2.262426 3.352329 3.520837 43 H 4.705975 6.982967 3.837472 2.603225 2.706321 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193105 6.625936 6.152858 0.000000 10 N 15.693241 14.242256 13.681141 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821929 15.424069 12 C 1.321297 2.200134 1.341604 7.202015 14.610210 13 C 3.610174 2.432207 1.452574 4.906306 12.358956 14 C 4.482948 2.876429 2.439957 3.780532 11.382292 15 C 4.941099 3.756645 3.294872 3.593181 10.951836 16 C 5.568376 4.251308 4.219072 4.002759 11.078185 17 C 6.191410 5.232404 5.174121 4.760095 11.242221 18 C 6.484477 5.913645 5.553505 4.992443 11.045362 19 C 5.723422 5.400825 4.775238 4.964844 11.291782 20 C 4.792402 4.295021 3.551294 4.490821 11.405469 21 C 5.790026 4.342190 3.767400 2.407426 9.951373 22 C 7.091819 5.398526 5.049790 1.301108 8.877115 23 C 9.195609 7.255015 7.183383 2.306094 7.771035 24 C 9.308321 7.569651 7.258451 1.376635 6.866956 25 C 10.636904 8.983217 8.586848 2.458322 5.391331 26 C 11.812978 10.040194 9.744046 3.736339 4.832209 27 C 13.047816 11.342785 10.980702 4.875522 3.509434 28 C 13.225629 11.695233 11.193608 5.074033 2.595330 29 C 12.193921 10.809535 10.208905 4.227092 3.511474 30 C 10.866858 9.436266 8.869492 2.843549 4.834429 31 C 14.585140 13.101860 12.564247 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575386 16.179210 33 H 2.148496 3.228266 2.129973 7.348372 14.530874 34 H 5.852503 4.212310 4.460750 4.126768 11.210330 35 H 7.532183 6.996761 6.633733 5.386046 10.713920 36 H 6.045079 4.890409 4.045902 2.564182 9.715917 37 H 10.054732 8.032457 8.076547 3.348605 7.733899 38 H 11.852899 9.950636 9.785865 4.090261 5.633898 39 H 13.957028 12.179303 11.879623 5.838734 3.489487 40 H 12.512880 11.286686 10.589101 4.860447 3.493012 41 H 10.091024 8.812216 8.149547 2.474322 5.652045 42 H 3.932234 3.306802 2.067198 4.960443 12.152079 43 H 4.154949 2.790072 2.084566 5.113618 12.451437 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060817 3.615601 1.517732 0.000000 15 C 4.681855 4.131584 2.686964 1.564594 0.000000 16 C 5.077809 5.052521 3.896770 2.591146 1.482954 17 C 5.836141 5.771505 4.998268 3.828770 2.454961 18 C 6.425289 5.926069 5.313558 4.369466 2.813819 19 C 5.884796 5.003789 4.510201 3.881145 2.424730 20 C 4.918013 3.924891 3.181534 2.682993 1.472790 21 C 5.489368 4.801846 2.599157 1.471908 1.581489 22 C 6.617940 6.182811 3.884371 2.622851 2.681228 23 C 8.507578 8.410319 6.087605 4.796175 4.887156 24 C 8.803448 8.386701 6.042106 4.837583 4.724320 25 C 10.204019 9.658350 7.322140 6.191091 5.954624 26 C 11.289094 10.874205 8.488301 7.335770 7.193641 27 C 12.581453 12.067355 9.695456 8.585978 8.361948 28 C 12.893212 12.179309 9.887182 8.853074 8.485699 29 C 11.962896 11.113522 8.911893 7.937471 7.471500 30 C 10.598369 9.810201 7.585633 6.568566 6.140767 31 C 14.290365 13.516424 11.247617 10.248097 9.841663 32 H 1.080138 3.134247 4.462508 4.878384 5.454759 33 H 3.148375 1.079562 2.878858 4.062268 4.430167 34 H 5.124400 5.452084 4.160406 2.760530 2.221777 35 H 7.493528 6.979378 6.341505 5.358494 3.797323 36 H 5.965621 4.905606 2.759031 2.181998 2.211435 37 H 9.279674 9.333733 7.032236 5.738101 5.863477 38 H 11.218060 10.984464 8.576497 7.390485 7.388044 39 H 13.433165 13.002956 10.602693 9.479154 9.311320 40 H 12.390448 11.395976 9.304452 8.417430 7.853840 41 H 9.922470 9.004653 6.886823 5.943942 5.411275 42 H 4.143976 2.666197 1.086726 2.175073 2.895058 43 H 3.901603 3.177457 1.093325 2.121514 3.554842 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761748 2.373264 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332495 0.000000 21 C 2.640446 3.725280 4.037626 3.619201 2.644906 22 C 3.104453 4.126670 4.620531 4.559289 3.864348 23 C 4.749745 5.577253 6.283831 6.593597 6.128678 24 C 4.828592 5.531265 5.926165 6.116881 5.737503 25 C 6.068872 6.585855 6.784489 7.001846 6.783404 26 C 7.182617 7.699593 8.008439 8.321917 8.109901 27 C 8.373259 8.778688 8.951017 9.268127 9.157075 28 C 8.609011 8.897304 8.840865 9.080465 9.074376 29 C 7.713226 7.962025 7.756754 7.894259 7.917189 30 C 6.403838 6.757121 6.652756 6.765727 6.685271 31 C 9.966968 10.179403 10.037165 10.281426 10.348253 32 H 5.613267 6.302855 7.021094 6.631302 5.766138 33 H 5.521185 6.145588 6.051217 4.955988 3.929541 34 H 1.082010 2.111356 3.399436 3.843460 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480133 4.377466 4.349915 3.676555 2.713129 37 H 5.576308 6.348205 7.142794 7.558697 7.137745 38 H 7.278252 7.885798 8.377456 8.742611 8.450974 39 H 9.257425 9.672528 9.916286 10.283639 10.164962 40 H 8.175752 8.322838 7.930989 7.993895 8.109363 41 H 5.812440 6.128269 5.869730 5.857759 5.795250 42 H 4.299121 5.240870 5.257937 4.248730 2.947535 43 H 4.684616 5.885940 6.293352 5.539525 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862027 3.587941 2.540542 1.475791 0.000000 26 C 6.092762 4.721747 3.032153 2.508935 1.400089 27 C 7.277185 5.973753 4.413337 3.780067 2.421860 28 C 7.448060 6.309130 5.212714 4.271647 2.796002 29 C 6.485980 5.518660 4.950504 3.764364 2.421356 30 C 5.126643 4.133743 3.767915 2.485200 1.399609 31 C 8.826254 7.727456 6.624513 5.707399 4.231768 32 H 6.316482 7.332819 9.050957 9.468564 10.898722 33 H 5.016050 6.466420 8.799974 8.614033 9.790206 34 H 2.971210 3.096384 4.332379 4.714729 6.047592 35 H 4.850387 5.234647 6.645113 6.196238 6.860680 36 H 1.085227 2.126335 4.476437 3.904948 4.939087 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288685 4.841547 2.741222 2.737984 2.161548 39 H 8.219747 6.866715 5.076361 4.654756 3.404989 40 H 6.946437 6.154463 5.889952 4.632262 3.404487 41 H 4.473645 3.736778 4.030953 2.675085 2.145756 42 H 2.759264 4.155369 6.491050 6.216747 7.364366 43 H 3.070922 4.102891 6.084188 6.130035 7.410182 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925186 13.244524 13.626099 12.746473 11.371685 33 H 11.060862 12.184987 12.180635 11.044754 9.796989 34 H 7.017585 8.281308 8.690326 7.937532 6.609316 35 H 8.038147 8.858624 8.655691 7.581633 6.610432 36 H 6.244461 7.311367 7.309771 6.235534 4.948758 37 H 2.926236 4.256593 5.285914 5.303288 4.303238 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609038 9.727015 9.768420 8.695806 7.430435 43 H 8.481504 9.702619 9.978585 9.090966 7.778204 31 32 33 34 35 31 C 0.000000 32 H 15.036651 0.000000 33 H 13.469538 4.163366 0.000000 34 H 10.079642 5.524264 6.068542 0.000000 35 H 9.762538 8.060140 7.049521 4.189893 0.000000 36 H 8.627199 6.889810 4.887921 3.980458 5.092414 37 H 6.626448 9.743836 9.777979 5.032200 7.444339 38 H 4.584407 11.783614 11.266207 6.952988 8.479384 39 H 2.673774 14.058534 13.157766 9.085208 9.811531 40 H 2.675435 13.216630 11.232023 8.522238 7.679788 41 H 4.599264 10.741097 8.923794 6.170431 5.859614 42 H 11.075198 5.193274 2.573655 4.776636 6.230779 43 H 11.339758 4.807813 3.535398 4.763002 7.301811 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585224 2.284100 0.000000 39 H 8.302927 4.712424 2.456400 0.000000 40 H 6.564854 6.320958 4.954605 4.299223 0.000000 41 H 4.165122 4.771869 4.293353 4.954500 2.479074 42 H 2.498140 7.499386 8.825826 10.684673 8.971274 43 H 3.209681 6.966417 8.491414 10.557143 9.544205 41 42 43 41 H 0.000000 42 H 6.631353 0.000000 43 H 7.174271 1.778603 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): 0.3240889 0.0641936 0.0618321 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 2862.2143108737 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 = 2862.1802186368 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000027 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1867 1800. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2895 913. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001176 -0.000000127 0.000000045 2 9 -0.000000337 -0.000001824 -0.000000005 3 9 -0.000001098 0.000000780 -0.000000082 4 8 0.000000961 0.000000409 0.000000090 5 1 0.000001077 0.000000490 0.000000020 6 7 0.000000054 0.000001310 0.000000090 7 7 0.000000699 0.000000859 0.000000081 8 7 0.000000256 0.000001243 -0.000000077 9 7 0.000000116 -0.000000031 -0.000000000 10 7 -0.000000799 -0.000001039 -0.000000009 11 6 0.000000645 0.000001208 -0.000000007 12 6 -0.000000286 0.000001616 -0.000000201 13 6 0.000000192 0.000001332 0.000000002 14 6 0.000000395 0.000000618 0.000000046 15 6 -0.000000531 0.000000006 -0.000000003 16 6 0.000000061 -0.000000672 0.000000030 17 6 -0.000000305 -0.000001108 -0.000000002 18 6 -0.000001356 -0.000001128 -0.000000086 19 6 -0.000001390 -0.000000208 -0.000000113 20 6 -0.000000792 0.000000071 -0.000000022 21 6 -0.000000037 0.000000504 -0.000000007 22 6 0.000000382 0.000000014 -0.000000009 23 6 0.000001052 -0.000000514 0.000000114 24 6 0.000000489 -0.000000310 0.000000067 25 6 0.000000193 -0.000000496 0.000000029 26 6 0.000000634 -0.000000725 0.000000076 27 6 0.000000391 -0.000000905 0.000000037 28 6 -0.000000313 -0.000000752 0.000000007 29 6 -0.000000760 -0.000000535 -0.000000075 30 6 -0.000000528 -0.000000369 -0.000000021 31 6 -0.000000628 -0.000000912 -0.000000056 32 1 0.000000949 0.000000822 0.000000081 33 1 -0.000000711 0.000001775 -0.000000091 34 1 0.000000534 -0.000000685 0.000000065 35 1 -0.000001492 -0.000001416 -0.000000092 36 1 -0.000000380 0.000000777 -0.000000051 37 1 0.000001487 -0.000000793 0.000000132 38 1 0.000001186 -0.000000792 0.000000107 39 1 0.000000721 -0.000001053 0.000000088 40 1 -0.000001316 -0.000000460 -0.000000088 41 1 -0.000000852 -0.000000203 -0.000000061 42 1 -0.000000321 0.000001551 -0.000000066 43 1 0.000000582 0.000001671 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001824 RMS 0.000000702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000042 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 26 76 90 DE= -1.05D-11 DEPred=-2.50D-11 R= 4.19D-01 Trust test= 4.19D-01 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00204 0.00266 0.00315 0.00803 0.00958 Eigenvalues --- 0.01293 0.01553 0.01607 0.01667 0.01818 Eigenvalues --- 0.01916 0.01950 0.01974 0.02024 0.02105 Eigenvalues --- 0.02134 0.02153 0.02167 0.02192 0.02209 Eigenvalues --- 0.02213 0.02233 0.02250 0.02261 0.02392 Eigenvalues --- 0.02495 0.02546 0.02591 0.02609 0.02831 Eigenvalues --- 0.03131 0.03610 0.04412 0.05171 0.05443 Eigenvalues --- 0.05720 0.05847 0.06448 0.07058 0.07246 Eigenvalues --- 0.07814 0.08081 0.09253 0.10769 0.12344 Eigenvalues --- 0.12817 0.14426 0.15776 0.15879 0.15914 Eigenvalues --- 0.15996 0.16005 0.16010 0.16025 0.16158 Eigenvalues --- 0.16400 0.17461 0.18709 0.19744 0.21093 Eigenvalues --- 0.22002 0.22516 0.22872 0.22963 0.23852 Eigenvalues --- 0.24112 0.24474 0.24740 0.24938 0.25012 Eigenvalues --- 0.25560 0.25875 0.26123 0.26886 0.27825 Eigenvalues --- 0.29410 0.30059 0.31056 0.31619 0.32614 Eigenvalues --- 0.33189 0.33517 0.34388 0.34780 0.34866 Eigenvalues --- 0.35026 0.35211 0.35320 0.35346 0.35417 Eigenvalues --- 0.35428 0.35527 0.35640 0.35834 0.36031 Eigenvalues --- 0.36112 0.36398 0.36664 0.40523 0.42469 Eigenvalues --- 0.42541 0.43298 0.44835 0.45852 0.46577 Eigenvalues --- 0.46850 0.47731 0.48284 0.49363 0.49944 Eigenvalues --- 0.50985 0.51191 0.51982 0.52931 0.53833 Eigenvalues --- 0.54103 0.56820 0.58052 0.58743 0.60608 Eigenvalues --- 0.64618 0.68326 1.28548 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-3.46301814D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03846894D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 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2.58372 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 -0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71321 -0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 0.00000 0.00000 0.00000 0.00000 1.55291 A2 1.86620 -0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 -0.00000 0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.745532D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675951 5.266861 7.282236 2 9 0 -1.112103 8.030616 3.892200 3 9 0 3.895933 9.710001 3.958776 4 8 0 3.114750 5.646232 4.846708 5 1 0 3.306543 5.419898 3.914990 6 7 0 5.274089 7.430745 0.934993 7 7 0 4.410505 6.014517 2.459430 8 7 0 4.980441 7.078951 3.073788 9 7 0 2.050517 7.512678 8.466843 10 7 0 -0.484156 9.387375 15.401918 11 6 0 4.610237 6.276181 1.179767 12 6 0 5.484031 7.909619 2.148430 13 6 0 4.949457 7.185146 4.522144 14 6 0 3.544681 6.939807 5.041686 15 6 0 2.434314 8.036712 4.932849 16 6 0 1.071793 7.565205 4.585911 17 6 0 0.122053 8.444061 4.215670 18 6 0 0.362449 9.864352 4.399290 19 6 0 1.650035 10.255207 4.347607 20 6 0 2.671533 9.404776 4.441690 21 6 0 3.085497 7.562558 6.293821 22 6 0 2.306306 6.890294 7.353249 23 6 0 1.026392 5.483214 8.854802 24 6 0 1.324878 6.728195 9.334691 25 6 0 0.937753 7.281967 10.646723 26 6 0 0.400404 6.469922 11.652749 27 6 0 0.030979 7.006644 12.875481 28 6 0 0.201119 8.375249 13.112434 29 6 0 0.743913 9.195427 12.117797 30 6 0 1.107999 8.648378 10.897406 31 6 0 -0.177909 8.935547 14.378858 32 1 0 4.264339 5.609170 0.403785 33 1 0 5.980223 8.834826 2.399904 34 1 0 0.846364 6.508846 4.649416 35 1 0 -0.458755 10.489145 4.744708 36 1 0 3.720704 8.340013 6.705882 37 1 0 0.459371 4.694681 9.327255 38 1 0 0.277602 5.404641 11.490606 39 1 0 -0.383021 6.371206 13.650058 40 1 0 0.876374 10.255202 12.304021 41 1 0 1.529284 9.276669 10.121822 42 1 0 5.323225 8.167798 4.797221 43 1 0 5.598903 6.417465 4.951382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186900 0.000000 3 F 5.976220 5.282537 0.000000 4 O 2.854095 4.945974 4.232363 0.000000 5 H 3.744408 5.132329 4.330622 0.977809 0.000000 6 N 7.610288 7.063170 4.029589 4.811314 4.098185 7 N 5.594303 6.051172 4.021122 2.741115 1.921187 8 N 5.649279 6.220495 2.980233 2.945629 2.502401 9 N 2.566571 5.585498 5.343825 4.209702 5.164949 10 N 9.358095 11.606408 12.257029 11.762684 12.730270 11 C 6.846085 6.571188 4.474846 4.009959 3.148695 12 C 6.916763 6.823809 3.006790 4.244658 3.749786 13 C 4.691883 6.152574 2.793240 2.416558 2.486746 14 C 3.363177 4.919027 2.995004 1.377024 1.906902 15 C 3.710365 3.695953 2.425911 2.486927 2.940159 16 C 3.594101 2.338214 3.601279 2.814986 3.169635 17 C 4.681135 1.341161 3.988830 4.145153 4.401926 18 C 5.583331 2.407080 3.564181 5.056470 5.353075 19 C 5.787600 3.575698 2.343607 4.861805 5.129463 20 C 5.116856 4.062777 1.351120 3.806197 4.069386 21 C 2.869497 4.858674 3.274256 2.401520 3.209157 22 C 1.742964 4.996471 4.690428 2.912734 3.870938 23 C 1.715139 5.974097 7.076092 4.522459 5.441033 24 C 2.543879 6.103760 6.663479 4.951392 5.917077 25 C 3.990660 7.098307 7.705506 6.407427 7.375276 26 C 4.709115 8.059129 9.050639 7.373489 8.331933 27 C 6.084174 9.113424 10.087301 8.707558 9.671478 28 C 6.769669 9.319659 9.961058 9.179270 10.147449 29 C 6.299602 8.512463 8.761829 8.431275 9.386572 30 C 4.982638 7.374510 7.552761 7.046338 8.000676 31 C 8.201104 10.567006 11.214904 10.607690 11.575566 32 H 7.357310 6.851173 5.439716 4.589389 3.644415 33 H 7.422554 7.292105 2.745957 4.936084 4.594104 34 H 3.026959 2.593213 4.474846 2.434872 2.788847 35 H 6.186135 2.682909 4.493112 6.019481 6.368922 36 H 3.735969 5.600765 3.074762 3.328689 4.060502 37 H 2.447358 6.567938 8.110731 5.294505 6.158323 38 H 4.436749 8.158603 9.399836 7.228358 8.158718 39 H 6.782927 9.924766 11.107562 9.500471 10.454158 40 H 7.123285 8.925332 8.891461 9.047897 9.983072 41 H 4.915620 6.880244 6.616036 6.597015 7.520512 42 H 5.281415 6.500102 2.262420 3.352329 3.520837 43 H 4.705988 6.982959 3.837469 2.603224 2.706319 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193100 6.625937 6.152854 0.000000 10 N 15.693237 14.242256 13.681134 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821929 15.424070 12 C 1.321297 2.200134 1.341604 7.202009 14.610201 13 C 3.610174 2.432207 1.452574 4.906300 12.358942 14 C 4.482945 2.876431 2.439957 3.780530 11.382290 15 C 4.941089 3.756647 3.294870 3.593192 10.951857 16 C 5.568354 4.251299 4.219062 4.002786 11.078235 17 C 6.191375 5.232388 5.174104 4.760139 11.242307 18 C 6.484443 5.913632 5.553491 4.992488 11.045455 19 C 5.723398 5.400820 4.775230 4.964873 11.291842 20 C 4.792391 4.295024 3.551292 4.490830 11.405493 21 C 5.790021 4.342192 3.767399 2.407426 9.951372 22 C 7.091814 5.398528 5.049790 1.301108 8.877115 23 C 9.195607 7.255018 7.183384 2.306094 7.771033 24 C 9.308317 7.569653 7.258449 1.376635 6.866956 25 C 10.636900 8.983218 8.586844 2.458322 5.391330 26 C 11.812971 10.040190 9.744035 3.736336 4.832209 27 C 13.047809 11.342781 10.980692 4.875520 3.509434 28 C 13.225626 11.695233 11.193602 5.074033 2.595330 29 C 12.193921 10.809539 10.208905 4.227094 3.511474 30 C 10.866858 9.436271 8.869493 2.843553 4.834429 31 C 14.585137 13.101860 12.564240 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575387 16.179216 33 H 2.148496 3.228266 2.129973 7.348362 14.530860 34 H 5.852484 4.212303 4.460741 4.126792 11.210375 35 H 7.532146 6.996747 6.633720 5.386102 10.714041 36 H 6.045075 4.890410 4.045902 2.564175 9.715908 37 H 10.054731 8.032462 8.076550 3.348605 7.733896 38 H 11.852887 9.950627 9.785848 4.090255 5.633898 39 H 13.957019 12.179297 11.879609 5.838731 3.489486 40 H 12.512883 11.286693 10.589104 4.860451 3.493012 41 H 10.091027 8.812225 8.149554 2.474329 5.652045 42 H 3.932234 3.306802 2.067199 4.960436 12.152063 43 H 4.154951 2.790068 2.084566 5.113609 12.451412 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538730 0.000000 14 C 4.060816 3.615597 1.517732 0.000000 15 C 4.681851 4.131575 2.686966 1.564596 0.000000 16 C 5.077793 5.052502 3.896767 2.591145 1.482953 17 C 5.836113 5.771475 4.998262 3.828768 2.454960 18 C 6.425263 5.926041 5.313557 4.369467 2.813820 19 C 5.884782 5.003767 4.510202 3.881148 2.424732 20 C 4.918010 3.924880 3.181535 2.682994 1.472789 21 C 5.489367 4.801841 2.599159 1.471907 1.581489 22 C 6.617939 6.182807 3.884372 2.622851 2.681231 23 C 8.507579 8.410316 6.087606 4.796176 4.887158 24 C 8.803447 8.386696 6.042101 4.837582 4.724329 25 C 10.204019 9.658343 7.322132 6.191090 5.954637 26 C 11.289091 10.874193 8.488284 7.335764 7.193656 27 C 12.581451 12.067343 9.695439 8.585972 8.361966 28 C 12.893213 12.179300 9.887171 8.853071 8.485717 29 C 11.962899 11.113519 8.911890 7.937473 7.471517 30 C 10.598372 9.810199 7.585632 6.568569 6.140781 31 C 14.290367 13.516415 11.247604 10.248095 9.841683 32 H 1.080138 3.134247 4.462507 4.878384 5.454756 33 H 3.148374 1.079562 2.878859 4.062263 4.430154 34 H 5.124386 5.452068 4.160403 2.760528 2.221777 35 H 7.493500 6.979349 6.341506 5.358498 3.797325 36 H 5.965620 4.905602 2.759033 2.181997 2.211434 37 H 9.279676 9.333732 7.032239 5.738103 5.863478 38 H 11.218053 10.984447 8.576473 7.390474 7.388057 39 H 13.433161 13.002940 10.602671 9.479146 9.311338 40 H 12.390454 11.395977 9.304453 8.417435 7.853856 41 H 9.922477 9.004656 6.886831 5.943949 5.411286 42 H 4.143976 2.666197 1.086726 2.175073 2.895062 43 H 3.901602 3.177461 1.093324 2.121514 3.554845 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761750 2.373265 1.346595 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640449 3.725287 4.037635 3.619207 2.644904 22 C 3.104463 4.126688 4.620550 4.559301 3.864348 23 C 4.749757 5.577275 6.283851 6.593608 6.128678 24 C 4.828619 5.531307 5.926208 6.116908 5.737510 25 C 6.068908 6.585915 6.784550 7.001884 6.783417 26 C 7.182661 7.699665 8.008512 8.321963 8.109918 27 C 8.373307 8.778769 8.951100 9.268180 9.157095 28 C 8.609056 8.897381 8.840947 9.080518 9.074397 29 C 7.713264 7.962089 7.756825 7.894305 7.917207 30 C 6.403870 6.757176 6.652815 6.765765 6.685286 31 C 9.967017 10.179486 10.037253 10.281483 10.348276 32 H 5.613252 6.302826 7.021067 6.631288 5.766137 33 H 5.521164 6.145556 6.051186 4.955962 3.929525 34 H 1.082010 2.111355 3.399435 3.843462 3.429402 35 H 3.304121 2.190795 1.088143 2.158567 3.326616 36 H 3.480135 4.377473 4.349926 3.676561 2.713125 37 H 5.576317 6.348222 7.142810 7.558705 7.137744 38 H 7.278297 7.885871 8.377529 8.742655 8.450988 39 H 9.257477 9.672616 9.916376 10.283695 10.164983 40 H 8.175787 8.322898 7.931056 7.993940 8.109381 41 H 5.812463 6.128308 5.869774 5.857788 5.795260 42 H 4.299121 5.240869 5.257941 4.248735 2.947539 43 H 4.684613 5.885936 6.293352 5.539527 4.213467 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092757 4.721745 3.032155 2.508934 1.400089 27 C 7.277182 5.973751 4.413337 3.780067 2.421859 28 C 7.448059 6.309129 5.212713 4.271646 2.796001 29 C 6.485983 5.518662 4.950501 3.764364 2.421356 30 C 5.126646 4.133745 3.767912 2.485200 1.399609 31 C 8.826253 7.727456 6.624511 5.707398 4.231768 32 H 6.316480 7.332818 9.050959 9.468566 10.898725 33 H 5.016044 6.466414 8.799970 8.614024 9.790195 34 H 2.971211 3.096393 4.332391 4.714753 6.047625 35 H 4.850400 5.234671 6.645140 6.196293 6.860759 36 H 1.085227 2.126333 4.476437 3.904943 4.939080 37 H 4.931833 3.482611 1.080050 2.210053 2.943449 38 H 6.288677 4.841542 2.741226 2.737983 2.161548 39 H 8.219742 6.866712 5.076362 4.654756 3.404988 40 H 6.946442 6.154466 5.889948 4.632262 3.404487 41 H 4.473653 3.736783 4.030949 2.675085 2.145756 42 H 2.759266 4.155370 6.491051 6.216741 7.364356 43 H 3.070926 4.102892 6.084191 6.130028 7.410169 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925187 13.244526 13.626104 12.746479 11.371691 33 H 11.060846 12.184970 12.180622 11.044747 9.796983 34 H 7.017626 8.281353 8.690367 7.937565 6.609344 35 H 8.038243 8.858732 8.655798 7.581726 6.610510 36 H 6.244448 7.311355 7.309763 6.235531 4.948757 37 H 2.926240 4.256595 5.285911 5.303282 4.303233 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405001 3.871143 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609020 9.726995 9.768407 8.695801 7.430434 43 H 8.481478 9.702590 9.978565 9.090957 7.778200 31 32 33 34 35 31 C 0.000000 32 H 15.036656 0.000000 33 H 13.469524 4.163365 0.000000 34 H 10.079686 5.524251 6.068525 0.000000 35 H 9.762653 8.060110 7.049490 4.189892 0.000000 36 H 8.627190 6.889809 4.887915 3.980459 5.092431 37 H 6.626445 9.743838 9.777976 5.032210 7.444360 38 H 4.584407 11.783612 11.266185 6.953032 8.479478 39 H 2.673774 14.058535 13.157746 9.085257 9.811647 40 H 2.675435 13.216638 11.232020 8.522268 7.679877 41 H 4.599264 10.741104 8.923794 6.170450 5.859672 42 H 11.075183 5.193274 2.573656 4.776636 6.230786 43 H 11.339735 4.807810 3.535404 4.762999 7.301815 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585207 2.284113 0.000000 39 H 8.302912 4.712429 2.456400 0.000000 40 H 6.564855 6.320951 4.954605 4.299223 0.000000 41 H 4.165128 4.771862 4.293353 4.954501 2.479074 42 H 2.498143 7.499388 8.825800 10.684648 8.971275 43 H 3.209687 6.966422 8.491378 10.557107 9.544202 41 42 43 41 H 0.000000 42 H 6.631362 0.000000 43 H 7.174280 1.778603 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): 0.3240877 0.0641934 0.0618321 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 2862.2133872447 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 = 2862.1792950220 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000048 0.000032 -0.000023 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1654. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1170 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 943. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2476 2407. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001186 -0.000000253 0.000000120 2 9 -0.000000302 -0.000001810 0.000000014 3 9 -0.000001215 0.000000721 -0.000000080 4 8 0.000000983 0.000000467 0.000000053 5 1 0.000001111 0.000000447 0.000000058 6 7 0.000000086 0.000001300 -0.000000001 7 7 0.000000699 0.000000961 0.000000073 8 7 0.000000217 0.000001255 -0.000000032 9 7 0.000000022 -0.000000012 -0.000000048 10 7 -0.000000832 -0.000001024 -0.000000077 11 6 0.000000573 0.000001104 0.000000053 12 6 -0.000000241 0.000001565 -0.000000029 13 6 0.000000090 0.000001336 0.000000045 14 6 0.000000252 0.000000698 -0.000000099 15 6 -0.000000111 0.000000121 -0.000000001 16 6 -0.000000127 -0.000000631 -0.000000042 17 6 -0.000000412 -0.000001170 0.000000024 18 6 -0.000001083 -0.000000940 -0.000000078 19 6 -0.000001426 -0.000000499 -0.000000044 20 6 -0.000000913 0.000000262 -0.000000169 21 6 0.000000060 0.000000441 0.000000034 22 6 0.000000392 0.000000089 0.000000064 23 6 0.000001178 -0.000000511 0.000000076 24 6 0.000000429 -0.000000330 0.000000042 25 6 0.000000222 -0.000000438 0.000000023 26 6 0.000000651 -0.000000711 0.000000053 27 6 0.000000361 -0.000000788 0.000000061 28 6 -0.000000336 -0.000000754 -0.000000026 29 6 -0.000000785 -0.000000584 0.000000039 30 6 -0.000000505 -0.000000455 -0.000000066 31 6 -0.000000593 -0.000000950 0.000000038 32 1 0.000000923 0.000000823 0.000000032 33 1 -0.000000662 0.000001824 -0.000000089 34 1 0.000000523 -0.000000833 0.000000063 35 1 -0.000001527 -0.000001409 -0.000000067 36 1 -0.000000389 0.000000772 -0.000000056 37 1 0.000001492 -0.000000795 0.000000128 38 1 0.000001152 -0.000000818 0.000000083 39 1 0.000000677 -0.000001043 0.000000076 40 1 -0.000001300 -0.000000447 -0.000000076 41 1 -0.000000801 -0.000000203 -0.000000082 42 1 -0.000000321 0.000001560 -0.000000070 43 1 0.000000603 0.000001663 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001824 RMS 0.000000700 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 0.000000031 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 26 76 91 DE= 6.32D-11 DEPred=-1.75D-11 R=-3.62D+00 Trust test=-3.62D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00199 0.00216 0.00325 0.00797 0.00983 Eigenvalues --- 0.01299 0.01551 0.01618 0.01670 0.01819 Eigenvalues --- 0.01912 0.01950 0.01976 0.02023 0.02105 Eigenvalues --- 0.02133 0.02153 0.02165 0.02187 0.02206 Eigenvalues --- 0.02212 0.02232 0.02250 0.02262 0.02388 Eigenvalues --- 0.02494 0.02544 0.02600 0.02613 0.02861 Eigenvalues --- 0.03127 0.03618 0.04391 0.05200 0.05467 Eigenvalues --- 0.05821 0.05846 0.06439 0.07067 0.07383 Eigenvalues --- 0.07828 0.08124 0.09259 0.10790 0.12444 Eigenvalues --- 0.12845 0.14488 0.15767 0.15868 0.15926 Eigenvalues --- 0.15996 0.16005 0.16009 0.16017 0.16156 Eigenvalues --- 0.16413 0.17479 0.18721 0.19819 0.21055 Eigenvalues --- 0.22004 0.22540 0.22904 0.22975 0.23845 Eigenvalues --- 0.24148 0.24473 0.24704 0.24925 0.25011 Eigenvalues --- 0.25646 0.25862 0.26099 0.27007 0.27859 Eigenvalues --- 0.29365 0.30018 0.30871 0.31632 0.32594 Eigenvalues --- 0.33227 0.33678 0.34387 0.34750 0.34952 Eigenvalues --- 0.35049 0.35214 0.35318 0.35353 0.35415 Eigenvalues --- 0.35429 0.35524 0.35618 0.35840 0.36027 Eigenvalues --- 0.36133 0.36438 0.36798 0.40309 0.42429 Eigenvalues --- 0.42515 0.43454 0.44727 0.45850 0.46616 Eigenvalues --- 0.46697 0.47817 0.48391 0.49159 0.50138 Eigenvalues --- 0.50761 0.51043 0.51954 0.52926 0.53851 Eigenvalues --- 0.54086 0.56822 0.58038 0.58828 0.60684 Eigenvalues --- 0.64649 0.68775 1.28562 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.54727227D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99225416D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29372 R2 3.24114 -0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 -0.00000 0.00000 -0.00000 -0.00000 2.95665 R22 2.78150 -0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80237 0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 -0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 -0.00000 0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54470 -0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 -0.00000 0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 0.00000 0.00000 0.00000 0.00000 2.79109 R33 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 0.00000 0.00000 0.00000 0.00000 2.58372 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2.09514 A7 2.27901 -0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 -0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 -0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 -0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90441 0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A20 1.90840 -0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 -0.00000 0.00000 0.00000 0.00000 1.97400 A22 2.01215 -0.00000 0.00000 0.00000 0.00000 2.01216 A23 2.00480 0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11732 0.00000 0.00000 -0.00000 -0.00000 2.11732 A25 2.10779 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.072937D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675986 5.266848 7.282245 2 9 0 -1.112113 8.030614 3.892252 3 9 0 3.895921 9.709996 3.958754 4 8 0 3.114757 5.646229 4.846704 5 1 0 3.306545 5.419898 3.914985 6 7 0 5.274087 7.430747 0.934983 7 7 0 4.410492 6.014526 2.459420 8 7 0 4.980438 7.078954 3.073778 9 7 0 2.050525 7.512675 8.466841 10 7 0 -0.484190 9.387392 15.401895 11 6 0 4.610226 6.276188 1.179757 12 6 0 5.484035 7.909619 2.148420 13 6 0 4.949460 7.185149 4.522134 14 6 0 3.544687 6.939805 5.041682 15 6 0 2.434319 8.036707 4.932853 16 6 0 1.071793 7.565201 4.585929 17 6 0 0.122047 8.444058 4.215708 18 6 0 0.362446 9.864349 4.399330 19 6 0 1.650031 10.255203 4.347629 20 6 0 2.671531 9.404772 4.441693 21 6 0 3.085511 7.562554 6.293821 22 6 0 2.306324 6.890287 7.353252 23 6 0 1.026420 5.483202 8.854809 24 6 0 1.324891 6.728190 9.334692 25 6 0 0.937755 7.281966 10.646719 26 6 0 0.400381 6.469928 11.652737 27 6 0 0.030946 7.006655 12.875464 28 6 0 0.201103 8.375257 13.112421 29 6 0 0.743923 9.195428 12.117792 30 6 0 1.108017 8.648375 10.897405 31 6 0 -0.177934 8.935560 14.378840 32 1 0 4.264321 5.609181 0.403774 33 1 0 5.980234 8.834822 2.399893 34 1 0 0.846367 6.508841 4.649433 35 1 0 -0.458752 10.489140 4.744764 36 1 0 3.720720 8.340008 6.705880 37 1 0 0.459407 4.694666 9.327264 38 1 0 0.277564 5.404649 11.490591 39 1 0 -0.383074 6.371222 13.650034 40 1 0 0.876396 10.255201 12.304017 41 1 0 1.529321 9.276661 10.121827 42 1 0 5.323225 8.167802 4.797209 43 1 0 5.598909 6.417470 4.951369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186902 0.000000 3 F 5.976226 5.282533 0.000000 4 O 2.854094 4.945979 4.232361 0.000000 5 H 3.744408 5.132338 4.330614 0.977809 0.000000 6 N 7.610291 7.063203 4.029580 4.811317 4.098188 7 N 5.594300 6.051181 4.021105 2.741113 1.921185 8 N 5.649277 6.220509 2.980225 2.945630 2.502402 9 N 2.566571 5.585464 5.343834 4.209703 5.164949 10 N 9.358096 11.606335 12.257036 11.762686 12.730271 11 C 6.846087 6.571211 4.474829 4.009960 3.148696 12 C 6.916765 6.823838 3.006788 4.244661 3.749789 13 C 4.691879 6.152579 2.793241 2.416558 2.486747 14 C 3.363176 4.919028 2.995006 1.377024 1.906902 15 C 3.710369 3.695953 2.425912 2.486927 2.940157 16 C 3.594106 2.338214 3.601277 2.814989 3.169638 17 C 4.681137 1.341161 3.988828 4.145156 4.401932 18 C 5.583333 2.407081 3.564180 5.056471 5.353079 19 C 5.787602 3.575696 2.343607 4.861804 5.129463 20 C 5.116861 4.062777 1.351119 3.806196 4.069383 21 C 2.869497 4.858669 3.274265 2.401521 3.209158 22 C 1.742964 4.996456 4.690436 2.912735 3.870939 23 C 1.715139 5.974077 7.076099 4.522459 5.441033 24 C 2.543880 6.103724 6.663488 4.951393 5.917077 25 C 3.990660 7.098257 7.705515 6.407429 7.375277 26 C 4.709115 8.059063 9.050647 7.373493 8.331936 27 C 6.084174 9.113351 10.087309 8.707562 9.671481 28 C 6.769670 9.319593 9.961065 9.179272 10.147450 29 C 6.299603 8.512412 8.761836 8.431274 9.386570 30 C 4.982639 7.374467 7.552770 7.046337 8.000674 31 C 8.201105 10.566936 11.214912 10.607692 11.575567 32 H 7.357312 6.851195 5.439696 4.589390 3.644415 33 H 7.422557 7.292138 2.745967 4.936088 4.594107 34 H 3.026965 2.593214 4.474842 2.434874 2.788851 35 H 6.186134 2.682910 4.493112 6.019481 6.368925 36 H 3.735967 5.600759 3.074779 3.328689 4.060502 37 H 2.447357 6.567920 8.110738 5.294504 6.158322 38 H 4.436750 8.158532 9.399846 7.228365 8.158724 39 H 6.782928 9.924686 11.107571 9.500477 10.454162 40 H 7.123286 8.925287 8.891468 9.047895 9.983068 41 H 4.915621 6.880218 6.616044 6.597011 7.520507 42 H 5.281410 6.500104 2.262425 3.352329 3.520837 43 H 4.705980 6.982964 3.837471 2.603224 2.706321 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193104 6.625935 6.152856 0.000000 10 N 15.693240 14.242254 13.681137 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821929 15.424068 12 C 1.321297 2.200134 1.341604 7.202014 14.610206 13 C 3.610174 2.432207 1.452574 4.906303 12.358949 14 C 4.482948 2.876428 2.439957 3.780531 11.382291 15 C 4.941097 3.756641 3.294871 3.593185 10.951844 16 C 5.568372 4.251300 4.219069 4.002768 11.078203 17 C 6.191403 5.232393 5.174115 4.760109 11.242250 18 C 6.484469 5.913634 5.553500 4.992457 11.045393 19 C 5.723416 5.400816 4.775234 4.964853 11.291802 20 C 4.792399 4.295016 3.551291 4.490824 11.405478 21 C 5.790025 4.342189 3.767399 2.407426 9.951372 22 C 7.091819 5.398525 5.049790 1.301108 8.877115 23 C 9.195610 7.255016 7.183384 2.306094 7.771035 24 C 9.308321 7.569651 7.258450 1.376635 6.866956 25 C 10.636904 8.983216 8.586847 2.458322 5.391331 26 C 11.812978 10.040193 9.744043 3.736339 4.832209 27 C 13.047815 11.342783 10.980699 4.875521 3.509434 28 C 13.225629 11.695231 11.193605 5.074033 2.595330 29 C 12.193921 10.809534 10.208903 4.227092 3.511474 30 C 10.866859 9.436265 8.869491 2.843550 4.834429 31 C 14.585140 13.101858 12.564244 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575385 16.179211 33 H 2.148496 3.228266 2.129973 7.348370 14.530869 34 H 5.852500 4.212303 4.460747 4.126777 11.210347 35 H 7.532174 6.996750 6.633728 5.386063 10.713960 36 H 6.045077 4.890407 4.045901 2.564180 9.715913 37 H 10.054734 8.032459 8.076549 3.348605 7.733899 38 H 11.852898 9.950633 9.785861 4.090260 5.633898 39 H 13.957027 12.179301 11.879619 5.838733 3.489487 40 H 12.512881 11.286685 10.589099 4.860448 3.493012 41 H 10.091024 8.812216 8.149547 2.474323 5.652045 42 H 3.932233 3.306802 2.067198 4.960439 12.152071 43 H 4.154948 2.790073 2.084566 5.113615 12.451427 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615601 1.517732 0.000000 15 C 4.681851 4.131584 2.686964 1.564594 0.000000 16 C 5.077802 5.052519 3.896769 2.591145 1.482953 17 C 5.836129 5.771500 4.998266 3.828769 2.454961 18 C 6.425277 5.926064 5.313557 4.369466 2.813819 19 C 5.884787 5.003785 4.510201 3.881145 2.424730 20 C 4.918007 3.924890 3.181534 2.682993 1.472790 21 C 5.489367 4.801846 2.599157 1.471908 1.581489 22 C 6.617939 6.182811 3.884371 2.622851 2.681229 23 C 8.507580 8.410320 6.087605 4.796175 4.887157 24 C 8.803448 8.386701 6.042104 4.837583 4.724323 25 C 10.204019 9.658348 7.322137 6.191091 5.954628 26 C 11.289094 10.874203 8.488295 7.335768 7.193646 27 C 12.581453 12.067353 9.695451 8.585976 8.361954 28 C 12.893212 12.179306 9.887177 8.853073 8.485705 29 C 11.962895 11.113521 8.911890 7.937471 7.471507 30 C 10.598369 9.810200 7.585631 6.568566 6.140773 31 C 14.290365 13.516421 11.247612 10.248096 9.841670 32 H 1.080138 3.134247 4.462508 4.878383 5.454755 33 H 3.148375 1.079562 2.878858 4.062269 4.430168 34 H 5.124394 5.452083 4.160405 2.760529 2.221777 35 H 7.493516 6.979373 6.341505 5.358494 3.797323 36 H 5.965619 4.905605 2.759031 2.181997 2.211435 37 H 9.279676 9.333735 7.032237 5.738102 5.863477 38 H 11.218059 10.984461 8.576490 7.390482 7.388048 39 H 13.433164 13.002952 10.602686 9.479152 9.311326 40 H 12.390448 11.395975 9.304450 8.417431 7.853846 41 H 9.922471 9.004653 6.886823 5.943944 5.411280 42 H 4.143975 2.666197 1.086726 2.175073 2.895059 43 H 3.901603 3.177456 1.093324 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761748 2.373264 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332495 0.000000 21 C 2.640447 3.725282 4.037628 3.619202 2.644906 22 C 3.104456 4.126676 4.620537 4.559292 3.864348 23 C 4.749748 5.577259 6.283836 6.593599 6.128678 24 C 4.828601 5.531278 5.926178 6.116889 5.737506 25 C 6.068884 6.585875 6.784508 7.001858 6.783409 26 C 7.182631 7.699615 8.008461 8.321931 8.109907 27 C 8.373274 8.778714 8.951042 9.268143 9.157082 28 C 8.609027 8.897330 8.840892 9.080482 9.074384 29 C 7.713241 7.962049 7.756779 7.894275 7.917196 30 C 6.403850 6.757141 6.652777 6.765740 6.685278 31 C 9.966985 10.179431 10.037195 10.281445 10.348261 32 H 5.613258 6.302840 7.021079 6.631291 5.766132 33 H 5.521185 6.145586 6.051216 4.955988 3.929542 34 H 1.082010 2.111355 3.399436 3.843460 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480134 4.377469 4.349919 3.676557 2.713128 37 H 5.576311 6.348209 7.142797 7.558698 7.137745 38 H 7.278265 7.885818 8.377476 8.742622 8.450978 39 H 9.257441 9.672555 9.916313 10.283655 10.164969 40 H 8.175767 8.322862 7.931014 7.993912 8.109371 41 H 5.812451 6.128286 5.869748 5.857771 5.795255 42 H 4.299121 5.240870 5.257938 4.248731 2.947536 43 H 4.684615 5.885939 6.293352 5.539525 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092760 4.721747 3.032154 2.508934 1.400089 27 C 7.277184 5.973752 4.413337 3.780067 2.421860 28 C 7.448059 6.309130 5.212714 4.271647 2.796002 29 C 6.485981 5.518661 4.950503 3.764364 2.421356 30 C 5.126643 4.133743 3.767914 2.485200 1.399609 31 C 8.826253 7.727456 6.624512 5.707399 4.231768 32 H 6.316480 7.332818 9.050959 9.468564 10.898723 33 H 5.016051 6.466420 8.799975 8.614032 9.790204 34 H 2.971211 3.096387 4.332383 4.714737 6.047604 35 H 4.850390 5.234653 6.645119 6.196254 6.860704 36 H 1.085227 2.126334 4.476437 3.904946 4.939085 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288683 4.841546 2.741223 2.737984 2.161548 39 H 8.219746 6.866714 5.076361 4.654756 3.404989 40 H 6.946437 6.154464 5.889951 4.632262 3.404487 41 H 4.473647 3.736779 4.030952 2.675085 2.145756 42 H 2.759264 4.155369 6.491050 6.216744 7.364361 43 H 3.070923 4.102891 6.084190 6.130033 7.410177 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925187 13.244525 13.626100 12.746473 11.371686 33 H 11.060859 12.184983 12.180632 11.044752 9.796988 34 H 7.017598 8.281324 8.690341 7.937545 6.609328 35 H 8.038175 8.858656 8.655725 7.581665 6.610459 36 H 6.244457 7.311363 7.309768 6.235531 4.948756 37 H 2.926237 4.256594 5.285913 5.303287 4.303237 38 H 1.084525 2.131927 3.385363 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609032 9.727008 9.768414 8.695801 7.430432 43 H 8.481497 9.702610 9.978578 9.090961 7.778200 31 32 33 34 35 31 C 0.000000 32 H 15.036651 0.000000 33 H 13.469534 4.163366 0.000000 34 H 10.079659 5.524257 6.068543 0.000000 35 H 9.762575 8.060125 7.049520 4.189893 0.000000 36 H 8.627195 6.889808 4.887921 3.980459 5.092419 37 H 6.626447 9.743838 9.777980 5.032204 7.444343 38 H 4.584407 11.783615 11.266203 6.953001 8.479410 39 H 2.673774 14.058534 13.157762 9.085224 9.811565 40 H 2.675435 13.216631 11.232022 8.522252 7.679821 41 H 4.599264 10.741098 8.923794 6.170441 5.859637 42 H 11.075191 5.193274 2.573655 4.776636 6.230781 43 H 11.339749 4.807813 3.535396 4.763001 7.301811 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585220 2.284103 0.000000 39 H 8.302922 4.712426 2.456400 0.000000 40 H 6.564852 6.320956 4.954605 4.299223 0.000000 41 H 4.165122 4.771868 4.293353 4.954500 2.479074 42 H 2.498140 7.499387 8.825818 10.684665 8.971271 43 H 3.209682 6.966420 8.491405 10.557133 9.544200 41 42 43 41 H 0.000000 42 H 6.631352 0.000000 43 H 7.174271 1.778603 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): 0.3240885 0.0641935 0.0618321 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 2862.2140875982 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 = 2862.1799953632 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000036 -0.000026 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1800. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2629 645. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1910 71. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001128 -0.000000219 0.000000020 2 9 -0.000000338 -0.000001819 -0.000000025 3 9 -0.000001047 0.000000848 -0.000000062 4 8 0.000000963 0.000000376 0.000000082 5 1 0.000001068 0.000000465 0.000000038 6 7 -0.000000038 0.000001425 -0.000000063 7 7 0.000000855 0.000000989 0.000000054 8 7 0.000000206 0.000001342 -0.000000055 9 7 0.000000110 -0.000000054 0.000000165 10 7 -0.000000819 -0.000001003 0.000000103 11 6 0.000000623 0.000001004 0.000000028 12 6 -0.000000247 0.000001461 0.000000022 13 6 0.000000236 0.000001328 -0.000000105 14 6 0.000000403 0.000000630 -0.000000012 15 6 -0.000000552 0.000000002 -0.000000017 16 6 0.000000046 -0.000000652 0.000000096 17 6 -0.000000280 -0.000001135 0.000000006 18 6 -0.000001336 -0.000001146 -0.000000077 19 6 -0.000001340 -0.000000188 -0.000000151 20 6 -0.000000920 0.000000045 -0.000000009 21 6 -0.000000071 0.000000452 0.000000013 22 6 0.000000340 0.000000031 -0.000000012 23 6 0.000001086 -0.000000419 0.000000081 24 6 0.000000495 -0.000000312 0.000000034 25 6 0.000000196 -0.000000490 0.000000020 26 6 0.000000645 -0.000000699 0.000000062 27 6 0.000000451 -0.000000686 0.000000122 28 6 -0.000000352 -0.000000702 0.000000123 29 6 -0.000000880 -0.000000629 0.000000059 30 6 -0.000000549 -0.000000388 0.000000010 31 6 -0.000000509 -0.000001097 -0.000000463 32 1 0.000000964 0.000000821 0.000000041 33 1 -0.000000720 0.000001780 -0.000000104 34 1 0.000000540 -0.000000669 0.000000063 35 1 -0.000001508 -0.000001398 -0.000000125 36 1 -0.000000365 0.000000843 -0.000000041 37 1 0.000001499 -0.000000786 0.000000118 38 1 0.000001219 -0.000000808 0.000000120 39 1 0.000000779 -0.000001064 0.000000071 40 1 -0.000001343 -0.000000491 -0.000000128 41 1 -0.000000893 -0.000000194 -0.000000088 42 1 -0.000000329 0.000001536 -0.000000045 43 1 0.000000585 0.000001670 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001819 RMS 0.000000707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000409 RMS 0.000000083 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 22 26 76 92 DE= -1.73D-11 DEPred=-8.07D-12 R= 2.14D+00 Trust test= 2.14D+00 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00205 0.00279 0.00369 0.00816 0.01111 Eigenvalues --- 0.01305 0.01537 0.01558 0.01719 0.01816 Eigenvalues --- 0.01913 0.01955 0.01969 0.02029 0.02105 Eigenvalues --- 0.02117 0.02153 0.02155 0.02174 0.02204 Eigenvalues --- 0.02211 0.02237 0.02249 0.02312 0.02379 Eigenvalues --- 0.02497 0.02543 0.02603 0.02611 0.02859 Eigenvalues --- 0.03224 0.03741 0.04670 0.05152 0.05484 Eigenvalues --- 0.05830 0.06040 0.06478 0.07078 0.07679 Eigenvalues --- 0.07889 0.08136 0.09243 0.10108 0.12010 Eigenvalues --- 0.12947 0.14840 0.15524 0.15846 0.15928 Eigenvalues --- 0.15998 0.16004 0.16006 0.16014 0.16153 Eigenvalues --- 0.16371 0.17116 0.18981 0.20142 0.20770 Eigenvalues --- 0.21972 0.22612 0.22824 0.23056 0.23583 Eigenvalues --- 0.24065 0.24502 0.24767 0.24951 0.25017 Eigenvalues --- 0.25717 0.25930 0.26114 0.26359 0.27466 Eigenvalues --- 0.28416 0.30029 0.30294 0.31649 0.32607 Eigenvalues --- 0.32813 0.33311 0.34394 0.34748 0.34961 Eigenvalues --- 0.35050 0.35208 0.35317 0.35368 0.35415 Eigenvalues --- 0.35431 0.35528 0.35610 0.35838 0.35917 Eigenvalues --- 0.36082 0.36467 0.36834 0.40366 0.42432 Eigenvalues --- 0.42550 0.43983 0.44193 0.45850 0.46652 Eigenvalues --- 0.46891 0.47876 0.48411 0.49145 0.50187 Eigenvalues --- 0.50509 0.51145 0.52031 0.52810 0.53912 Eigenvalues --- 0.54168 0.56756 0.57712 0.58758 0.60506 Eigenvalues --- 0.64644 0.69191 1.28564 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.50217626D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04832401D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 -0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95665 -0.00000 0.00000 0.00001 0.00001 2.95666 R22 2.78150 0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 -0.00000 0.00000 -0.00000 -0.00000 2.80237 R24 2.78317 0.00000 0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 -0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 -0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54470 R30 2.05629 -0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 0.00000 0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 -0.00000 0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 -0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 -0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 -0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 -0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86620 0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 -0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 0.00000 0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 -0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 -0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A11 2.12359 0.00000 0.00000 -0.00000 -0.00000 2.12358 A12 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 -0.00000 0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90441 -0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 -0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A20 1.90840 0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01216 0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 0.00000 0.00000 -0.00000 -0.00000 2.00480 A24 2.11732 -0.00000 0.00000 0.00000 0.00000 2.11732 A25 2.10779 -0.00000 0.00000 0.00000 0.00000 2.10780 A26 2.03244 0.00000 0.00000 -0.00000 -0.00000 2.03243 A27 2.16533 -0.00000 0.00000 -0.00000 -0.00000 2.16532 A28 1.94476 0.00000 0.00000 0.00000 0.00000 1.94476 A29 2.07638 0.00000 0.00000 0.00001 0.00001 2.07638 A30 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A31 2.10027 -0.00000 0.00000 0.00000 0.00000 2.10027 A32 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 A33 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A34 2.11110 -0.00000 0.00000 -0.00000 -0.00000 2.11110 A35 2.07641 -0.00000 0.00000 0.00000 0.00000 2.07641 A36 2.07951 0.00000 0.00000 0.00000 0.00000 2.07951 A37 2.02342 -0.00000 0.00000 0.00000 0.00000 2.02342 A38 2.06780 0.00000 0.00000 -0.00000 -0.00000 2.06780 A39 2.17382 -0.00000 0.00000 -0.00000 -0.00000 2.17382 A40 2.14725 -0.00000 0.00000 -0.00001 -0.00001 2.14725 A41 2.06576 0.00000 0.00000 -0.00000 -0.00000 2.06576 A42 2.12386 -0.00000 0.00000 -0.00000 -0.00000 2.12385 A43 2.08623 0.00000 0.00000 0.00000 0.00000 2.08623 A44 2.19223 0.00000 0.00000 0.00000 0.00000 2.19223 A45 2.03031 -0.00000 0.00000 -0.00000 -0.00000 2.03030 A46 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A47 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A48 1.94176 -0.00000 0.00000 -0.00000 -0.00000 1.94176 A49 1.99250 0.00000 0.00000 0.00000 0.00000 1.99250 A50 2.19631 0.00000 0.00000 0.00000 0.00000 2.19632 A51 2.09429 -0.00000 0.00000 -0.00000 -0.00000 2.09429 A52 1.93264 0.00000 0.00000 -0.00000 -0.00000 1.93264 A53 2.10343 -0.00000 0.00000 0.00000 0.00000 2.10343 A54 2.24705 -0.00000 0.00000 -0.00000 -0.00000 2.24705 A55 1.99621 -0.00000 0.00000 0.00000 0.00000 1.99622 A56 2.07704 -0.00000 0.00000 0.00000 0.00000 2.07704 A57 2.20988 0.00000 0.00000 -0.00000 -0.00000 2.20988 A58 2.11982 0.00000 0.00000 -0.00000 -0.00000 2.11982 A59 2.08709 0.00000 0.00000 -0.00000 -0.00000 2.08709 A60 2.07627 -0.00000 0.00000 0.00000 0.00000 2.07627 A61 2.10805 -0.00000 0.00000 -0.00000 -0.00000 2.10805 A62 2.10103 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.12066 D5 -0.84428 -0.00000 0.00000 -0.00000 -0.00000 -0.84429 D6 1.69928 -0.00000 0.00000 -0.00001 -0.00001 1.69928 D7 2.92278 0.00000 0.00000 -0.00001 -0.00001 2.92277 D8 -0.00841 0.00000 0.00000 -0.00000 -0.00000 -0.00841 D9 3.13385 0.00000 0.00000 0.00000 0.00000 3.13385 D10 0.00782 -0.00000 0.00000 0.00000 0.00000 0.00782 D11 -3.12800 -0.00000 0.00000 0.00000 0.00000 -3.12800 D12 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D13 3.12076 0.00000 0.00000 -0.00000 -0.00000 3.12076 D14 0.00545 -0.00000 0.00000 -0.00000 -0.00000 0.00545 D15 -3.13680 -0.00000 0.00000 -0.00000 -0.00000 -3.13680 D16 -0.00509 0.00000 0.00000 -0.00000 -0.00000 -0.00509 D17 3.13099 -0.00000 0.00000 -0.00000 -0.00000 3.13099 D18 -3.12316 0.00000 0.00000 -0.00000 -0.00000 -3.12316 D19 0.01292 -0.00000 0.00000 0.00000 0.00000 0.01292 D20 -0.84889 -0.00000 0.00000 -0.00000 -0.00000 -0.84889 D21 -2.99768 -0.00000 0.00000 -0.00000 -0.00000 -2.99769 D22 1.21139 -0.00000 0.00000 -0.00001 -0.00001 1.21138 D23 2.26706 -0.00000 0.00000 -0.00001 -0.00001 2.26706 D24 0.11827 -0.00000 0.00000 -0.00001 -0.00001 0.11826 D25 -1.95585 -0.00000 0.00000 -0.00001 -0.00001 -1.95586 D26 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D27 -3.13383 0.00000 0.00000 -0.00000 -0.00000 -3.13384 D28 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D29 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13413 D30 1.16500 -0.00000 0.00000 0.00001 0.00001 1.16500 D31 -1.33826 -0.00000 0.00000 0.00001 0.00001 -1.33825 D32 -2.64306 -0.00000 0.00000 0.00001 0.00001 -2.64305 D33 -3.01131 -0.00000 0.00000 0.00001 0.00001 -3.01130 D34 0.76861 -0.00000 0.00000 0.00001 0.00001 0.76862 D35 -0.53618 0.00000 0.00000 0.00001 0.00001 -0.53618 D36 -0.91170 -0.00000 0.00000 0.00001 0.00001 -0.91170 D37 2.86822 -0.00000 0.00000 0.00001 0.00001 2.86823 D38 1.56342 -0.00000 0.00000 0.00001 0.00001 1.56343 D39 -0.03816 -0.00000 0.00000 -0.00001 -0.00001 -0.03817 D40 -2.58610 -0.00000 0.00000 -0.00000 -0.00000 -2.58610 D41 2.45221 -0.00000 0.00000 -0.00001 -0.00001 2.45220 D42 -0.09573 -0.00000 0.00000 -0.00001 -0.00001 -0.09574 D43 0.07595 0.00000 0.00000 0.00001 0.00001 0.07595 D44 2.66617 -0.00000 0.00000 0.00000 0.00000 2.66618 D45 -2.38828 0.00000 0.00000 0.00001 0.00001 -2.38827 D46 0.20195 -0.00000 0.00000 0.00000 0.00000 0.20195 D47 -2.91368 0.00000 0.00000 0.00002 0.00002 -2.91366 D48 0.24498 0.00000 0.00000 0.00001 0.00001 0.24499 D49 -0.29316 0.00000 0.00000 0.00001 0.00001 -0.29315 D50 2.86549 0.00000 0.00000 0.00001 0.00001 2.86550 D51 2.25700 0.00000 0.00000 0.00002 0.00002 2.25702 D52 -0.86753 0.00000 0.00000 0.00001 0.00001 -0.86752 D53 0.09159 -0.00000 0.00000 -0.00002 -0.00002 0.09156 D54 3.10550 -0.00000 0.00000 -0.00002 -0.00002 3.10548 D55 -2.48192 -0.00000 0.00000 -0.00002 -0.00002 -2.48194 D56 0.53199 -0.00000 0.00000 -0.00001 -0.00001 0.53198 D57 1.25762 -0.00000 0.00000 -0.00003 -0.00003 1.25759 D58 -2.01165 -0.00000 0.00000 -0.00002 -0.00002 -2.01167 D59 -0.21401 0.00000 0.00000 -0.00001 -0.00001 -0.21402 D60 -2.55878 -0.00000 0.00000 -0.00001 -0.00001 -2.55878 D61 2.28536 0.00000 0.00000 -0.00000 -0.00000 2.28536 D62 -0.05941 0.00000 0.00000 0.00000 0.00000 -0.05940 D63 3.13514 -0.00000 0.00000 -0.00000 -0.00000 3.13514 D64 -0.20060 -0.00000 0.00000 -0.00001 -0.00001 -0.20061 D65 -0.02372 0.00000 0.00000 0.00000 0.00000 -0.02372 D66 2.92372 0.00000 0.00000 -0.00000 -0.00000 2.92372 D67 -2.82753 0.00000 0.00000 -0.00000 -0.00000 -2.82753 D68 0.50822 0.00000 0.00000 -0.00000 -0.00000 0.50822 D69 0.50432 -0.00000 0.00000 -0.00000 -0.00000 0.50432 D70 -2.44311 -0.00000 0.00000 -0.00000 -0.00000 -2.44312 D71 -0.26954 0.00000 0.00000 0.00000 0.00000 -0.26954 D72 2.66466 0.00000 0.00000 0.00000 0.00000 2.66466 D73 2.75024 0.00000 0.00000 0.00001 0.00001 2.75025 D74 -0.25929 0.00000 0.00000 0.00001 0.00001 -0.25929 D75 -0.08366 -0.00000 0.00000 -0.00004 -0.00004 -0.08369 D76 3.04325 -0.00000 0.00000 -0.00004 -0.00004 3.04322 D77 1.24516 0.00000 0.00000 -0.00003 -0.00003 1.24513 D78 -1.91112 -0.00000 0.00000 -0.00003 -0.00003 -1.91115 D79 -2.69728 0.00000 0.00000 -0.00003 -0.00003 -2.69732 D80 0.42963 -0.00000 0.00000 -0.00003 -0.00003 0.42960 D81 0.00920 -0.00000 0.00000 0.00000 0.00000 0.00920 D82 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D83 -3.12008 -0.00000 0.00000 0.00000 0.00000 -3.12008 D84 0.01057 0.00000 0.00000 0.00000 0.00000 0.01057 D85 -2.95259 0.00000 0.00000 0.00004 0.00004 -2.95254 D86 0.18973 0.00000 0.00000 0.00004 0.00004 0.18977 D87 0.20040 0.00000 0.00000 0.00004 0.00004 0.20045 D88 -2.94046 0.00000 0.00000 0.00004 0.00004 -2.94042 D89 -3.13180 -0.00000 0.00000 -0.00000 -0.00000 -3.13180 D90 0.02285 -0.00000 0.00000 0.00000 0.00000 0.02286 D91 0.00907 -0.00000 0.00000 0.00000 0.00000 0.00907 D92 -3.11946 0.00000 0.00000 0.00000 0.00000 -3.11945 D93 3.13372 0.00000 0.00000 0.00000 0.00000 3.13372 D94 -0.00710 0.00000 0.00000 0.00000 0.00000 -0.00710 D95 -0.00717 -0.00000 0.00000 -0.00000 -0.00000 -0.00717 D96 3.13519 0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 0.00000 -0.00000 -0.00000 -0.01127 D101 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 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 0.000041 0.000004 NO Predicted change in Energy=-4.468743D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675913 5.266872 7.282227 2 9 0 -1.112097 8.030599 3.892148 3 9 0 3.895936 9.710001 3.958794 4 8 0 3.114748 5.646230 4.846712 5 1 0 3.306540 5.419898 3.914994 6 7 0 5.274107 7.430754 0.935007 7 7 0 4.410504 6.014527 2.459436 8 7 0 4.980443 7.078955 3.073799 9 7 0 2.050509 7.512677 8.466846 10 7 0 -0.484112 9.387368 15.401940 11 6 0 4.610246 6.276193 1.179775 12 6 0 5.484043 7.909623 2.148447 13 6 0 4.949454 7.185146 4.522155 14 6 0 3.544676 6.939806 5.041691 15 6 0 2.434307 8.036709 4.932843 16 6 0 1.071791 7.565198 4.585891 17 6 0 0.122055 8.444050 4.215633 18 6 0 0.362445 9.864342 4.399249 19 6 0 1.650030 10.255202 4.347583 20 6 0 2.671528 9.404772 4.441685 21 6 0 3.085483 7.562559 6.293821 22 6 0 2.306288 6.890296 7.353248 23 6 0 1.026361 5.483224 8.854796 24 6 0 1.324864 6.728199 9.334692 25 6 0 0.937750 7.281968 10.646728 26 6 0 0.400413 6.469921 11.652758 27 6 0 0.030998 7.006641 12.875495 28 6 0 0.201139 8.375245 13.112448 29 6 0 0.743922 9.195426 12.117806 30 6 0 1.107996 8.648379 10.897411 31 6 0 -0.177876 8.935542 14.378877 32 1 0 4.264349 5.609186 0.403788 33 1 0 5.980238 8.834828 2.399926 34 1 0 0.846364 6.508839 4.649398 35 1 0 -0.458766 10.489134 4.744651 36 1 0 3.720685 8.340017 6.705883 37 1 0 0.459331 4.694696 9.327246 38 1 0 0.277613 5.404640 11.490615 39 1 0 -0.382992 6.371201 13.650075 40 1 0 0.876382 10.255201 12.304030 41 1 0 1.529272 9.276672 10.121823 42 1 0 5.323221 8.167798 4.797236 43 1 0 5.598898 6.417464 4.951394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186889 0.000000 3 F 5.976212 5.282540 0.000000 4 O 2.854101 4.945971 4.232363 0.000000 5 H 3.744412 5.132313 4.330623 0.977809 0.000000 6 N 7.610295 7.063150 4.029592 4.811319 4.098192 7 N 5.594309 6.051143 4.021117 2.741116 1.921190 8 N 5.649286 6.220479 2.980230 2.945631 2.502405 9 N 2.566571 5.585533 5.343815 4.209703 5.164949 10 N 9.358095 11.606485 12.257019 11.762685 12.730271 11 C 6.846091 6.571158 4.474843 4.009963 3.148701 12 C 6.916769 6.823796 3.006792 4.244661 3.749792 13 C 4.691892 6.152568 2.793236 2.416557 2.486748 14 C 3.363181 4.919025 2.995001 1.377024 1.906902 15 C 3.710359 3.695952 2.425910 2.486928 2.940154 16 C 3.594092 2.338214 3.601281 2.814985 3.169624 17 C 4.681126 1.341161 3.988832 4.145151 4.401912 18 C 5.583323 2.407080 3.564181 5.056468 5.353063 19 C 5.787595 3.575699 2.343607 4.861806 5.129457 20 C 5.116849 4.062777 1.351119 3.806197 4.069382 21 C 2.869497 4.858679 3.274247 2.401520 3.209156 22 C 1.742964 4.996484 4.690420 2.912735 3.870938 23 C 1.715139 5.974110 7.076083 4.522463 5.441037 24 C 2.543880 6.103794 6.663470 4.951394 5.917078 25 C 3.990660 7.098356 7.705496 6.407429 7.375278 26 C 4.709116 8.059185 9.050629 7.373489 8.331934 27 C 6.084175 9.113488 10.087292 8.707559 9.671479 28 C 6.769669 9.319726 9.961048 9.179271 10.147450 29 C 6.299602 8.512525 8.761819 8.431277 9.386574 30 C 4.982638 7.374562 7.552752 7.046340 8.000677 31 C 8.201104 10.567079 11.214895 10.607691 11.575567 32 H 7.357316 6.851136 5.439713 4.589393 3.644419 33 H 7.422560 7.292100 2.745963 4.936087 4.594109 34 H 3.026950 2.593212 4.474848 2.434871 2.788837 35 H 6.186127 2.682908 4.493112 6.019480 6.368910 36 H 3.735972 5.600770 3.074747 3.328688 4.060502 37 H 2.447358 6.567946 8.110722 5.294510 6.158327 38 H 4.436750 8.158655 9.399826 7.228357 8.158717 39 H 6.782928 9.924834 11.107553 9.500472 10.454158 40 H 7.123285 8.925394 8.891452 9.047899 9.983073 41 H 4.915619 6.880289 6.616026 6.597018 7.520513 42 H 5.281421 6.500101 2.262414 3.352328 3.520839 43 H 4.706003 6.982954 3.837464 2.603222 2.706320 6 7 8 9 10 6 N 0.000000 7 N 2.252863 0.000000 8 N 2.187335 1.354725 0.000000 9 N 8.193100 6.625934 6.152851 0.000000 10 N 15.693234 14.242252 13.681126 7.618025 0.000000 11 C 1.354116 1.321324 2.090168 7.821927 15.424069 12 C 1.321297 2.200134 1.341603 7.202006 14.610192 13 C 3.610174 2.432207 1.452574 4.906296 12.358930 14 C 4.482947 2.876428 2.439956 3.780530 11.382288 15 C 4.941087 3.756637 3.294867 3.593199 10.951869 16 C 5.568346 4.251281 4.219053 4.002806 11.078270 17 C 6.191358 5.232362 5.174090 4.760168 11.242364 18 C 6.484424 5.913606 5.553477 4.992518 11.045514 19 C 5.723383 5.400800 4.775219 4.964892 11.291879 20 C 4.792385 4.295010 3.551285 4.490836 11.405506 21 C 5.790020 4.342188 3.767398 2.407425 9.951370 22 C 7.091816 5.398527 5.049789 1.301108 8.877114 23 C 9.195612 7.255022 7.183387 2.306094 7.771033 24 C 9.308319 7.569653 7.258447 1.376635 6.866956 25 C 10.636901 8.983217 8.586841 2.458322 5.391330 26 C 11.812971 10.040189 9.744031 3.736335 4.832209 27 C 13.047808 11.342779 10.980686 4.875519 3.509434 28 C 13.225624 11.695230 11.193595 5.074033 2.595330 29 C 12.193919 10.809536 10.208899 4.227095 3.511473 30 C 10.866857 9.436268 8.869489 2.843554 4.834429 31 C 14.585134 13.101856 12.564233 6.476292 1.159563 32 H 2.149398 2.100321 3.130810 8.575387 16.179218 33 H 2.148496 3.228266 2.129973 7.348358 14.530847 34 H 5.852481 4.212288 4.460735 4.126811 11.210409 35 H 7.532125 6.996721 6.633706 5.386139 10.714119 36 H 6.045071 4.890406 4.045899 2.564170 9.715898 37 H 10.054738 8.032468 8.076555 3.348605 7.733897 38 H 11.852888 9.950626 9.785843 4.090252 5.633899 39 H 13.957018 12.179295 11.879602 5.838729 3.489487 40 H 12.512880 11.286690 10.589099 4.860452 3.493012 41 H 10.091025 8.812223 8.149551 2.474332 5.652045 42 H 3.932233 3.306802 2.067198 4.960429 12.152046 43 H 4.154949 2.790071 2.084566 5.113605 12.451396 11 12 13 14 15 11 C 0.000000 12 C 2.090440 0.000000 13 C 3.480340 2.538729 0.000000 14 C 4.060815 3.615598 1.517732 0.000000 15 C 4.681843 4.131575 2.686967 1.564597 0.000000 16 C 5.077777 5.052497 3.896764 2.591144 1.482952 17 C 5.836086 5.771464 4.998258 3.828768 2.454960 18 C 6.425235 5.926028 5.313554 4.369467 2.813819 19 C 5.884760 5.003758 4.510202 3.881150 2.424734 20 C 4.917997 3.924876 3.181534 2.682993 1.472789 21 C 5.489363 4.801841 2.599160 1.471907 1.581489 22 C 6.617939 6.182807 3.884372 2.622852 2.681233 23 C 8.507585 8.410320 6.087609 4.796178 4.887158 24 C 8.803449 8.386695 6.042099 4.837582 4.724334 25 C 10.204020 9.658339 7.322127 6.191089 5.954645 26 C 11.289093 10.874188 8.488276 7.335762 7.193664 27 C 12.581452 12.067337 9.695429 8.585970 8.361976 28 C 12.893212 12.179294 9.887161 8.853070 8.485727 29 C 11.962898 11.113513 8.911882 7.937472 7.471527 30 C 10.598371 9.810195 7.585627 6.568569 6.140790 31 C 14.290365 13.516407 11.247593 10.248093 9.841694 32 H 1.080138 3.134246 4.462507 4.878382 5.454746 33 H 3.148374 1.079562 2.878857 4.062264 4.430157 34 H 5.124375 5.452066 4.160401 2.760529 2.221777 35 H 7.493471 6.979336 6.341505 5.358499 3.797325 36 H 5.965615 4.905598 2.759034 2.181996 2.211433 37 H 9.279683 9.333737 7.032244 5.738106 5.863476 38 H 11.218054 10.984442 8.576464 7.390471 7.388064 39 H 13.433162 13.002934 10.602660 9.479144 9.311348 40 H 12.390452 11.395970 9.304446 8.417435 7.853867 41 H 9.922475 9.004653 6.886828 5.943950 5.411295 42 H 4.143975 2.666196 1.086726 2.175073 2.895064 43 H 3.901602 3.177458 1.093324 2.121514 3.554847 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413311 1.452147 0.000000 19 C 2.761752 2.373266 1.346595 0.000000 20 C 2.442127 2.733844 2.354755 1.332496 0.000000 21 C 2.640452 3.725292 4.037641 3.619212 2.644903 22 C 3.104471 4.126700 4.620562 4.559308 3.864348 23 C 4.749762 5.577284 6.283859 6.593612 6.128676 24 C 4.828636 5.531334 5.926233 6.116923 5.737513 25 C 6.068932 6.585953 6.784587 7.001907 6.783424 26 C 7.182687 7.699708 8.008554 8.321988 8.109925 27 C 8.373337 8.778818 8.951148 9.268209 9.157105 28 C 8.609087 8.897432 8.840999 9.080549 9.074407 29 C 7.713293 7.962137 7.756875 7.894336 7.917217 30 C 6.403895 6.757217 6.652858 6.765791 6.685294 31 C 9.967050 10.179541 10.037310 10.281518 10.348288 32 H 5.613233 6.302794 7.021034 6.631262 5.766122 33 H 5.521164 6.145553 6.051182 4.955959 3.929527 34 H 1.082010 2.111355 3.399434 3.843464 3.429402 35 H 3.304121 2.190794 1.088143 2.158567 3.326616 36 H 3.480136 4.377478 4.349932 3.676565 2.713121 37 H 5.576319 6.348228 7.142813 7.558706 7.137740 38 H 7.278320 7.885910 8.377566 8.742677 8.450994 39 H 9.257508 9.672666 9.916425 10.283725 10.164993 40 H 8.175816 8.322947 7.931108 7.993972 8.109392 41 H 5.812485 6.128344 5.869813 5.857812 5.795267 42 H 4.299121 5.240869 5.257942 4.248738 2.947540 43 H 4.684611 5.885933 6.293352 5.539529 4.213467 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862025 3.587941 2.540542 1.475791 0.000000 26 C 6.092755 4.721744 3.032156 2.508934 1.400089 27 C 7.277180 5.973750 4.413339 3.780067 2.421859 28 C 7.448058 6.309129 5.212713 4.271646 2.796001 29 C 6.485983 5.518663 4.950500 3.764364 2.421356 30 C 5.126646 4.133746 3.767910 2.485200 1.399609 31 C 8.826252 7.727455 6.624511 5.707398 4.231768 32 H 6.316476 7.332818 9.050965 9.468569 10.898728 33 H 5.016044 6.466414 8.799972 8.614021 9.790189 34 H 2.971213 3.096400 4.332397 4.714771 6.047649 35 H 4.850409 5.234686 6.645151 6.196325 6.860808 36 H 1.085227 2.126333 4.476436 3.904939 4.939074 37 H 4.931833 3.482611 1.080050 2.210053 2.943449 38 H 6.288674 4.841540 2.741229 2.737983 2.161548 39 H 8.219740 6.866711 5.076364 4.654756 3.404988 40 H 6.946442 6.154467 5.889947 4.632262 3.404487 41 H 4.473654 3.736784 4.030946 2.675084 2.145756 42 H 2.759266 4.155368 6.491051 6.216736 7.364347 43 H 3.070930 4.102896 6.084197 6.130026 7.410162 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925191 13.244531 13.626106 12.746480 11.371692 33 H 11.060838 12.184960 12.180612 11.044738 9.796977 34 H 7.017652 8.281383 8.690397 7.937593 6.609369 35 H 8.038296 8.858795 8.655866 7.581791 6.610565 36 H 6.244441 7.311346 7.309755 6.235524 4.948751 37 H 2.926243 4.256598 5.285911 5.303281 4.303231 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147730 1.084041 2.155561 3.405000 3.871143 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609007 9.726981 9.768393 8.695789 7.430425 43 H 8.481467 9.702578 9.978553 9.090949 7.778194 31 32 33 34 35 31 C 0.000000 32 H 15.036658 0.000000 33 H 13.469513 4.163365 0.000000 34 H 10.079718 5.524237 6.068527 0.000000 35 H 9.762728 8.060074 7.049485 4.189891 0.000000 36 H 8.627181 6.889804 4.887912 3.980461 5.092441 37 H 6.626445 9.743847 9.777979 5.032214 7.444366 38 H 4.584408 11.783617 11.266177 6.953056 8.479526 39 H 2.673774 14.058540 13.157735 9.085288 9.811712 40 H 2.675435 13.216638 11.232011 8.522296 7.679945 41 H 4.599264 10.741103 8.923789 6.170471 5.859722 42 H 11.075167 5.193273 2.573654 4.776636 6.230790 43 H 11.339721 4.807811 3.535400 4.762997 7.301817 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585199 2.284120 0.000000 39 H 8.302903 4.712433 2.456401 0.000000 40 H 6.564849 6.320948 4.954605 4.299223 0.000000 41 H 4.165124 4.771858 4.293353 4.954500 2.479074 42 H 2.498142 7.499390 8.825787 10.684632 8.971264 43 H 3.209693 6.966432 8.491367 10.557093 9.544194 41 42 43 41 H 0.000000 42 H 6.631355 0.000000 43 H 7.174278 1.778603 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): 0.3240870 0.0641933 0.0618321 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 2862.2129856352 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 = 2862.1788934146 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000057 0.000037 -0.000026 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2151. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1219 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2151. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2502 856. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001368 -0.000000183 0.000000253 2 9 -0.000000079 -0.000001663 0.000000053 3 9 -0.000001122 0.000000789 -0.000000160 4 8 0.000000871 0.000000579 0.000000166 5 1 0.000001188 0.000000449 -0.000000016 6 7 -0.000000297 0.000001263 0.000000326 7 7 0.000000892 0.000001023 -0.000000315 8 7 0.000000224 0.000001567 0.000000444 9 7 0.000000103 -0.000000031 -0.000000301 10 7 -0.000000854 -0.000001045 -0.000000117 11 6 0.000000480 0.000000665 -0.000000341 12 6 0.000000109 0.000001633 -0.000000111 13 6 0.000000110 0.000001432 0.000000029 14 6 0.000000011 0.000000509 -0.000000042 15 6 0.000000353 0.000000145 0.000000060 16 6 -0.000000133 -0.000000664 -0.000000027 17 6 -0.000000788 -0.000001374 -0.000000027 18 6 -0.000000857 -0.000000600 -0.000000048 19 6 -0.000001491 -0.000000969 0.000000058 20 6 -0.000001216 0.000000499 -0.000000261 21 6 0.000000058 0.000000505 -0.000000062 22 6 0.000000344 0.000000327 0.000000031 23 6 0.000001025 -0.000000653 0.000000111 24 6 0.000000380 -0.000000447 0.000000089 25 6 0.000000223 -0.000000582 0.000000033 26 6 0.000000555 -0.000000730 0.000000211 27 6 0.000000386 -0.000000901 -0.000000067 28 6 -0.000000380 -0.000000666 0.000000084 29 6 -0.000000753 -0.000000644 -0.000000101 30 6 -0.000000466 -0.000000177 0.000000055 31 6 -0.000000534 -0.000000984 -0.000000050 32 1 0.000000907 0.000000815 0.000000010 33 1 -0.000000642 0.000001801 -0.000000068 34 1 0.000000519 -0.000000874 0.000000069 35 1 -0.000001575 -0.000001430 -0.000000080 36 1 -0.000000420 0.000000717 -0.000000017 37 1 0.000001496 -0.000000777 0.000000176 38 1 0.000001146 -0.000000815 0.000000089 39 1 0.000000670 -0.000001060 0.000000048 40 1 -0.000001286 -0.000000433 -0.000000090 41 1 -0.000000796 -0.000000207 -0.000000044 42 1 -0.000000271 0.000001507 -0.000000042 43 1 0.000000540 0.000001685 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001801 RMS 0.000000717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000409 RMS 0.000000101 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 26 76 93 DE= 3.68D-11 DEPred=-4.47D-11 R=-8.24D-01 Trust test=-8.24D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00183 0.00223 0.00289 0.00824 0.00945 Eigenvalues --- 0.01309 0.01548 0.01623 0.01677 0.01818 Eigenvalues --- 0.01909 0.01951 0.01982 0.02022 0.02104 Eigenvalues --- 0.02134 0.02154 0.02168 0.02190 0.02205 Eigenvalues --- 0.02211 0.02233 0.02244 0.02286 0.02382 Eigenvalues --- 0.02486 0.02540 0.02602 0.02615 0.02876 Eigenvalues --- 0.03128 0.03636 0.04479 0.05190 0.05341 Eigenvalues --- 0.05807 0.05898 0.06430 0.07079 0.07399 Eigenvalues --- 0.07890 0.08163 0.09269 0.10726 0.12414 Eigenvalues --- 0.12932 0.14531 0.15778 0.15869 0.15929 Eigenvalues --- 0.15988 0.15997 0.16006 0.16012 0.16154 Eigenvalues --- 0.16428 0.17431 0.18781 0.19896 0.21057 Eigenvalues --- 0.22000 0.22467 0.22906 0.22961 0.23873 Eigenvalues --- 0.24020 0.24463 0.24810 0.24936 0.25013 Eigenvalues --- 0.25704 0.25932 0.26200 0.27239 0.27936 Eigenvalues --- 0.29220 0.29990 0.30918 0.31824 0.32555 Eigenvalues --- 0.33188 0.33816 0.34324 0.34694 0.34962 Eigenvalues --- 0.35054 0.35215 0.35314 0.35383 0.35416 Eigenvalues --- 0.35436 0.35520 0.35618 0.35830 0.35956 Eigenvalues --- 0.36082 0.36451 0.36791 0.40540 0.42462 Eigenvalues --- 0.42561 0.43002 0.44683 0.45847 0.46610 Eigenvalues --- 0.46820 0.47866 0.48356 0.49342 0.50179 Eigenvalues --- 0.50885 0.51237 0.52111 0.52853 0.53827 Eigenvalues --- 0.54220 0.56839 0.57746 0.58801 0.60811 Eigenvalues --- 0.64633 0.68408 1.28499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.12586795D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59787 0.40213 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29372 R2 3.24114 -0.00000 -0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 -0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 -0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 -0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 -0.00000 -0.00000 0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 -0.00000 0.00000 -0.00000 0.00000 2.05362 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 -0.00000 -0.00000 -0.00000 -0.00000 2.95666 R22 2.78150 -0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80237 0.00000 0.00000 0.00000 0.00000 2.80237 R24 2.78317 0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 -0.00000 -0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 0.00000 -0.00000 0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54470 -0.00000 -0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 0.00000 -0.00000 0.00000 0.00000 2.05629 R31 2.51805 -0.00000 -0.00000 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1.79354 0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 -0.00000 -0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 -0.00000 -0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12358 0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 -0.00000 -0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 0.00000 -0.00000 0.00000 0.00000 1.88721 A17 1.90441 0.00000 -0.00000 -0.00000 -0.00000 1.90441 A18 1.95828 0.00000 -0.00000 0.00000 0.00000 1.95828 A19 1.87749 -0.00000 -0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 -0.00000 -0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 -0.00000 0.00000 -0.00000 0.00000 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3.10549 D55 -2.48194 0.00000 0.00001 0.00000 0.00001 -2.48193 D56 0.53198 0.00000 0.00000 0.00000 0.00000 0.53199 D57 1.25759 0.00000 0.00001 0.00000 0.00001 1.25761 D58 -2.01167 0.00000 0.00001 0.00000 0.00001 -2.01166 D59 -0.21402 0.00000 0.00000 0.00000 0.00001 -0.21402 D60 -2.55878 0.00000 0.00000 0.00000 0.00000 -2.55878 D61 2.28536 0.00000 0.00000 0.00000 0.00000 2.28536 D62 -0.05940 -0.00000 -0.00000 0.00000 -0.00000 -0.05940 D63 3.13514 0.00000 0.00000 -0.00000 0.00000 3.13514 D64 -0.20061 0.00000 0.00000 0.00000 0.00000 -0.20060 D65 -0.02372 -0.00000 -0.00000 -0.00000 -0.00000 -0.02372 D66 2.92372 -0.00000 0.00000 -0.00000 -0.00000 2.92372 D67 -2.82753 0.00000 0.00000 0.00000 0.00000 -2.82753 D68 0.50822 -0.00000 0.00000 0.00000 0.00000 0.50822 D69 0.50432 -0.00000 0.00000 0.00000 0.00000 0.50432 D70 -2.44312 -0.00000 0.00000 0.00000 0.00000 -2.44311 D71 -0.26954 -0.00000 -0.00000 -0.00000 -0.00000 -0.26954 D72 2.66466 -0.00000 -0.00000 -0.00000 -0.00000 2.66466 D73 2.75025 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0.00000 -0.00000 0.00907 D92 -3.11945 -0.00000 -0.00000 0.00000 -0.00000 -3.11946 D93 3.13372 -0.00000 -0.00000 -0.00000 -0.00000 3.13372 D94 -0.00710 -0.00000 -0.00000 -0.00000 -0.00000 -0.00710 D95 -0.00717 -0.00000 0.00000 -0.00000 0.00000 -0.00717 D96 3.13519 -0.00000 0.00000 -0.00000 0.00000 3.13519 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 -0.00000 -0.00000 0.00000 -0.00000 -3.13999 D99 3.12396 0.00000 0.00000 -0.00000 0.00000 3.12396 D100 -0.01127 0.00000 0.00000 -0.00000 0.00000 -0.01126 D101 -0.00155 0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 -0.00000 -0.00000 -0.00000 -3.13956 D103 3.13370 0.00000 0.00000 -0.00000 0.00000 3.13370 D104 -0.00430 0.00000 0.00000 -0.00000 0.00000 -0.00430 D105 0.00342 0.00000 0.00000 -0.00000 0.00000 0.00342 D106 -3.13986 0.00000 -0.00000 0.00000 0.00000 -3.13986 D107 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 -0.00000 -0.00000 0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 -0.00000 0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 -0.00000 0.00000 0.00000 -3.13890 D112 0.00191 0.00000 -0.00000 0.00000 -0.00000 0.00191 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=-2.476076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675950 5.266861 7.282236 2 9 0 -1.112104 8.030618 3.892197 3 9 0 3.895933 9.710000 3.958774 4 8 0 3.114748 5.646233 4.846708 5 1 0 3.306542 5.419899 3.914990 6 7 0 5.274093 7.430743 0.934995 7 7 0 4.410504 6.014518 2.459431 8 7 0 4.980441 7.078950 3.073789 9 7 0 2.050515 7.512678 8.466843 10 7 0 -0.484153 9.387373 15.401920 11 6 0 4.610239 6.276180 1.179768 12 6 0 5.484035 7.909617 2.148432 13 6 0 4.949456 7.185146 4.522145 14 6 0 3.544679 6.939808 5.041686 15 6 0 2.434313 8.036713 4.932848 16 6 0 1.071792 7.565207 4.585909 17 6 0 0.122052 8.444063 4.215668 18 6 0 0.362449 9.864354 4.399286 19 6 0 1.650036 10.255208 4.347603 20 6 0 2.671533 9.404776 4.441688 21 6 0 3.085496 7.562559 6.293821 22 6 0 2.306304 6.890294 7.353249 23 6 0 1.026391 5.483214 8.854802 24 6 0 1.324877 6.728195 9.334691 25 6 0 0.937752 7.281967 10.646724 26 6 0 0.400408 6.469921 11.652751 27 6 0 0.030983 7.006643 12.875483 28 6 0 0.201120 8.375248 13.112435 29 6 0 0.743910 9.195427 12.117797 30 6 0 1.107995 8.648379 10.897406 31 6 0 -0.177906 8.935546 14.378860 32 1 0 4.264340 5.609169 0.403786 33 1 0 5.980228 8.834824 2.399906 34 1 0 0.846362 6.508848 4.649415 35 1 0 -0.458754 10.489148 4.744703 36 1 0 3.720703 8.340014 6.705882 37 1 0 0.459371 4.694681 9.327255 38 1 0 0.277608 5.404639 11.490609 39 1 0 -0.383013 6.371204 13.650061 40 1 0 0.876368 10.255202 12.304020 41 1 0 1.529277 9.276671 10.121820 42 1 0 5.323224 8.167798 4.797222 43 1 0 5.598900 6.417465 4.951384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186903 0.000000 3 F 5.976220 5.282537 0.000000 4 O 2.854095 4.945974 4.232361 0.000000 5 H 3.744409 5.132330 4.330620 0.977809 0.000000 6 N 7.610288 7.063173 4.029588 4.811315 4.098185 7 N 5.594303 6.051171 4.021120 2.741114 1.921186 8 N 5.649279 6.220496 2.980231 2.945629 2.502401 9 N 2.566571 5.585499 5.343826 4.209702 5.164949 10 N 9.358094 11.606413 12.257032 11.762683 12.730270 11 C 6.846085 6.571190 4.474844 4.009959 3.148695 12 C 6.916763 6.823812 3.006790 4.244658 3.749786 13 C 4.691882 6.152574 2.793239 2.416558 2.486745 14 C 3.363177 4.919027 2.995003 1.377024 1.906902 15 C 3.710366 3.695953 2.425911 2.486927 2.940159 16 C 3.594103 2.338214 3.601279 2.814986 3.169636 17 C 4.681138 1.341161 3.988830 4.145153 4.401926 18 C 5.583334 2.407080 3.564181 5.056469 5.353075 19 C 5.787602 3.575697 2.343607 4.861804 5.129462 20 C 5.116858 4.062777 1.351120 3.806196 4.069385 21 C 2.869497 4.858674 3.274256 2.401520 3.209158 22 C 1.742964 4.996472 4.690428 2.912734 3.870938 23 C 1.715139 5.974101 7.076093 4.522459 5.441033 24 C 2.543879 6.103763 6.663481 4.951392 5.917077 25 C 3.990660 7.098311 7.705508 6.407427 7.375277 26 C 4.709115 8.059135 9.050640 7.373488 8.331933 27 C 6.084174 9.113430 10.087303 8.707558 9.671478 28 C 6.769669 9.319663 9.961060 9.179270 10.147450 29 C 6.299602 8.512465 8.761832 8.431275 9.386573 30 C 4.982638 7.374511 7.552764 7.046338 8.000676 31 C 8.201104 10.567011 11.214907 10.607690 11.575566 32 H 7.357310 6.851174 5.439713 4.589389 3.644414 33 H 7.422554 7.292109 2.745959 4.936085 4.594104 34 H 3.026960 2.593213 4.474846 2.434872 2.788848 35 H 6.186138 2.682909 4.493112 6.019480 6.368922 36 H 3.735969 5.600765 3.074763 3.328689 4.060502 37 H 2.447358 6.567942 8.110732 5.294505 6.158323 38 H 4.436749 8.158610 9.399837 7.228357 8.158717 39 H 6.782927 9.924774 11.107564 9.500471 10.454158 40 H 7.123285 8.925332 8.891465 9.047898 9.983072 41 H 4.915620 6.880243 6.616039 6.597015 7.520512 42 H 5.281414 6.500103 2.262419 3.352329 3.520836 43 H 4.705985 6.982959 3.837468 2.603223 2.706318 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193101 6.625936 6.152854 0.000000 10 N 15.693238 14.242255 13.681133 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821929 15.424070 12 C 1.321297 2.200134 1.341604 7.202009 14.610201 13 C 3.610174 2.432207 1.452574 4.906300 12.358940 14 C 4.482946 2.876431 2.439957 3.780530 11.382290 15 C 4.941091 3.756647 3.294871 3.593192 10.951858 16 C 5.568357 4.251299 4.219063 4.002787 11.078237 17 C 6.191378 5.232387 5.174105 4.760140 11.242311 18 C 6.484445 5.913630 5.553491 4.992490 11.045461 19 C 5.723399 5.400817 4.775229 4.964875 11.291848 20 C 4.792392 4.295022 3.551291 4.490832 11.405496 21 C 5.790022 4.342191 3.767399 2.407426 9.951372 22 C 7.091815 5.398527 5.049789 1.301108 8.877114 23 C 9.195608 7.255018 7.183384 2.306094 7.771033 24 C 9.308318 7.569652 7.258448 1.376635 6.866956 25 C 10.636901 8.983217 8.586844 2.458323 5.391330 26 C 11.812971 10.040189 9.744034 3.736336 4.832209 27 C 13.047810 11.342780 10.980691 4.875520 3.509433 28 C 13.225627 11.695232 11.193601 5.074033 2.595330 29 C 12.193922 10.809539 10.208905 4.227094 3.511473 30 C 10.866860 9.436271 8.869493 2.843553 4.834428 31 C 14.585138 13.101859 12.564240 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575387 16.179216 33 H 2.148496 3.228266 2.129973 7.348363 14.530861 34 H 5.852488 4.212303 4.460742 4.126792 11.210376 35 H 7.532148 6.996746 6.633720 5.386104 10.714048 36 H 6.045075 4.890409 4.045901 2.564176 9.715907 37 H 10.054731 8.032461 8.076550 3.348605 7.733896 38 H 11.852887 9.950625 9.785847 4.090255 5.633898 39 H 13.957019 12.179295 11.879607 5.838731 3.489486 40 H 12.512885 11.286694 10.589105 4.860451 3.493012 41 H 10.091029 8.812226 8.149555 2.474330 5.652045 42 H 3.932234 3.306802 2.067199 4.960436 12.152062 43 H 4.154950 2.790068 2.084566 5.113608 12.451409 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538730 0.000000 14 C 4.060816 3.615598 1.517732 0.000000 15 C 4.681852 4.131577 2.686966 1.564596 0.000000 16 C 5.077794 5.052505 3.896767 2.591145 1.482953 17 C 5.836114 5.771477 4.998262 3.828768 2.454961 18 C 6.425263 5.926042 5.313556 4.369467 2.813820 19 C 5.884780 5.003768 4.510201 3.881147 2.424732 20 C 4.918009 3.924881 3.181535 2.682993 1.472789 21 C 5.489367 4.801842 2.599158 1.471907 1.581489 22 C 6.617939 6.182808 3.884371 2.622851 2.681231 23 C 8.507580 8.410317 6.087605 4.796176 4.887160 24 C 8.803448 8.386696 6.042101 4.837582 4.724330 25 C 10.204019 9.658343 7.322131 6.191090 5.954638 26 C 11.289091 10.874193 8.488282 7.335763 7.193657 27 C 12.581451 12.067343 9.695437 8.585972 8.361967 28 C 12.893213 12.179301 9.887169 8.853071 8.485718 29 C 11.962900 11.113520 8.911890 7.937473 7.471518 30 C 10.598373 9.810201 7.585632 6.568569 6.140782 31 C 14.290367 13.516415 11.247603 10.248094 9.841683 32 H 1.080138 3.134247 4.462507 4.878384 5.454757 33 H 3.148375 1.079562 2.878859 4.062264 4.430157 34 H 5.124388 5.452071 4.160403 2.760529 2.221777 35 H 7.493500 6.979351 6.341506 5.358497 3.797324 36 H 5.965619 4.905602 2.759032 2.181997 2.211433 37 H 9.279676 9.333733 7.032238 5.738103 5.863479 38 H 11.218052 10.984446 8.576471 7.390474 7.388058 39 H 13.433160 13.002940 10.602669 9.479146 9.311340 40 H 12.390455 11.395979 9.304454 8.417436 7.853856 41 H 9.922478 9.004658 6.886832 5.943950 5.411286 42 H 4.143976 2.666197 1.086726 2.175073 2.895062 43 H 3.901602 3.177460 1.093324 2.121514 3.554845 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761750 2.373265 1.346594 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640449 3.725287 4.037635 3.619207 2.644905 22 C 3.104464 4.126690 4.620552 4.559302 3.864349 23 C 4.749758 5.577278 6.283855 6.593611 6.128680 24 C 4.828620 5.531310 5.926212 6.116911 5.737512 25 C 6.068910 6.585918 6.784554 7.001888 6.783420 26 C 7.182664 7.699671 8.008519 8.321968 8.109921 27 C 8.373310 8.778774 8.951106 9.268185 9.157099 28 C 8.609058 8.897385 8.840952 9.080523 9.074400 29 C 7.713265 7.962092 7.756828 7.894309 7.917210 30 C 6.403870 6.757177 6.652818 6.765768 6.685288 31 C 9.967018 10.179490 10.037259 10.281488 10.348279 32 H 5.613253 6.302826 7.021066 6.631286 5.766136 33 H 5.521167 6.145560 6.051189 4.955964 3.929527 34 H 1.082010 2.111355 3.399435 3.843461 3.429402 35 H 3.304121 2.190795 1.088143 2.158567 3.326616 36 H 3.480135 4.377474 4.349927 3.676562 2.713125 37 H 5.576319 6.348226 7.142814 7.558709 7.137746 38 H 7.278300 7.885877 8.377536 8.742660 8.450991 39 H 9.257481 9.672622 9.916383 10.283701 10.164986 40 H 8.175787 8.322899 7.931058 7.993943 8.109384 41 H 5.812462 6.128308 5.869775 5.857790 5.795262 42 H 4.299122 5.240870 5.257941 4.248735 2.947539 43 H 4.684613 5.885936 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092757 4.721745 3.032155 2.508934 1.400089 27 C 7.277182 5.973751 4.413338 3.780067 2.421859 28 C 7.448059 6.309129 5.212713 4.271646 2.796001 29 C 6.485984 5.518662 4.950501 3.764364 2.421356 30 C 5.126647 4.133746 3.767912 2.485200 1.399609 31 C 8.826253 7.727455 6.624511 5.707398 4.231768 32 H 6.316480 7.332818 9.050959 9.468566 10.898726 33 H 5.016045 6.466415 8.799971 8.614025 9.790196 34 H 2.971211 3.096393 4.332391 4.714753 6.047625 35 H 4.850401 5.234673 6.645145 6.196297 6.860764 36 H 1.085227 2.126333 4.476437 3.904943 4.939081 37 H 4.931834 3.482611 1.080050 2.210053 2.943449 38 H 6.288677 4.841541 2.741227 2.737983 2.161548 39 H 8.219742 6.866712 5.076362 4.654755 3.404988 40 H 6.946442 6.154466 5.889948 4.632262 3.404487 41 H 4.473653 3.736783 4.030948 2.675085 2.145756 42 H 2.759266 4.155369 6.491050 6.216740 7.364355 43 H 3.070925 4.102891 6.084188 6.130026 7.410166 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722436 32 H 11.925187 13.244527 13.626104 12.746480 11.371692 33 H 11.060846 12.184970 12.180623 11.044749 9.796985 34 H 7.017628 8.281355 8.690368 7.937565 6.609344 35 H 8.038250 8.858740 8.655804 7.581730 6.610513 36 H 6.244448 7.311354 7.309763 6.235532 4.948758 37 H 2.926240 4.256595 5.285911 5.303282 4.303232 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609018 9.726994 9.768406 8.695801 7.430434 43 H 8.481474 9.702587 9.978562 9.090956 7.778199 31 32 33 34 35 31 C 0.000000 32 H 15.036656 0.000000 33 H 13.469525 4.163366 0.000000 34 H 10.079687 5.524253 6.068528 0.000000 35 H 9.762660 8.060110 7.049493 4.189892 0.000000 36 H 8.627190 6.889809 4.887916 3.980459 5.092431 37 H 6.626444 9.743839 9.777976 5.032211 7.444365 38 H 4.584407 11.783612 11.266185 6.953034 8.479487 39 H 2.673774 14.058535 13.157745 9.085259 9.811656 40 H 2.675435 13.216639 11.232023 8.522267 7.679879 41 H 4.599264 10.741105 8.923797 6.170448 5.859672 42 H 11.075182 5.193274 2.573656 4.776636 6.230786 43 H 11.339732 4.807810 3.535403 4.762998 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585206 2.284114 0.000000 39 H 8.302911 4.712429 2.456400 0.000000 40 H 6.564856 6.320950 4.954605 4.299223 0.000000 41 H 4.165130 4.771861 4.293353 4.954500 2.479074 42 H 2.498142 7.499387 8.825798 10.684646 8.971276 43 H 3.209686 6.966419 8.491374 10.557103 9.544202 41 42 43 41 H 0.000000 42 H 6.631363 0.000000 43 H 7.174281 1.778603 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): 0.3240876 0.0641934 0.0618321 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 2862.2132791396 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 = 2862.1791869212 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000018 -0.000009 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1464. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2137 1830. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1464. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2630 619. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001093 -0.000000208 -0.000000009 2 9 -0.000000347 -0.000001836 -0.000000048 3 9 -0.000001122 0.000000832 -0.000000047 4 8 0.000001002 0.000000411 0.000000081 5 1 0.000001094 0.000000468 0.000000057 6 7 0.000000050 0.000001334 0.000000028 7 7 0.000000667 0.000000988 0.000000065 8 7 0.000000188 0.000001330 -0.000000037 9 7 0.000000147 -0.000000101 0.000000131 10 7 -0.000000742 -0.000001060 -0.000000081 11 6 0.000000637 0.000001101 -0.000000017 12 6 -0.000000170 0.000001479 -0.000000058 13 6 0.000000190 0.000001343 0.000000007 14 6 0.000000224 0.000000595 -0.000000056 15 6 -0.000000386 0.000000068 -0.000000064 16 6 -0.000000057 -0.000000653 0.000000062 17 6 -0.000000226 -0.000001129 0.000000059 18 6 -0.000001308 -0.000001131 -0.000000122 19 6 -0.000001401 -0.000000213 -0.000000097 20 6 -0.000000854 0.000000035 -0.000000031 21 6 0.000000026 0.000000437 0.000000062 22 6 0.000000350 0.000000053 0.000000030 23 6 0.000001093 -0.000000415 0.000000064 24 6 0.000000489 -0.000000267 0.000000059 25 6 0.000000197 -0.000000468 0.000000016 26 6 0.000000675 -0.000000681 -0.000000049 27 6 0.000000373 -0.000001027 0.000000009 28 6 -0.000000284 -0.000000809 -0.000000106 29 6 -0.000000686 -0.000000459 -0.000000178 30 6 -0.000000522 -0.000000512 -0.000000103 31 6 -0.000000760 -0.000000772 0.000000346 32 1 0.000000932 0.000000824 0.000000046 33 1 -0.000000694 0.000001777 -0.000000094 34 1 0.000000546 -0.000000695 0.000000058 35 1 -0.000001507 -0.000001405 -0.000000141 36 1 -0.000000372 0.000000814 -0.000000039 37 1 0.000001472 -0.000000786 0.000000114 38 1 0.000001166 -0.000000798 0.000000107 39 1 0.000000700 -0.000001064 0.000000142 40 1 -0.000001306 -0.000000414 -0.000000053 41 1 -0.000000856 -0.000000201 -0.000000061 42 1 -0.000000329 0.000001555 -0.000000055 43 1 0.000000616 0.000001658 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001836 RMS 0.000000700 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 0.000000076 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 22 26 76 94 DE= -5.05D-11 DEPred=-2.48D-11 R= 2.04D+00 Trust test= 2.04D+00 RLast= 7.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00115 0.00266 0.00447 0.00584 0.01028 Eigenvalues --- 0.01329 0.01488 0.01551 0.01731 0.01819 Eigenvalues --- 0.01903 0.01937 0.01972 0.02040 0.02105 Eigenvalues --- 0.02133 0.02153 0.02158 0.02171 0.02202 Eigenvalues --- 0.02211 0.02243 0.02248 0.02287 0.02362 Eigenvalues --- 0.02480 0.02525 0.02545 0.02610 0.02626 Eigenvalues --- 0.03221 0.03852 0.04398 0.05169 0.05480 Eigenvalues --- 0.05746 0.05866 0.06482 0.07068 0.07448 Eigenvalues --- 0.07932 0.08174 0.09252 0.10786 0.12251 Eigenvalues --- 0.13147 0.14533 0.15808 0.15927 0.15936 Eigenvalues --- 0.15996 0.16003 0.16007 0.16011 0.16168 Eigenvalues --- 0.16628 0.17260 0.18446 0.19675 0.21030 Eigenvalues --- 0.22008 0.22553 0.22893 0.23057 0.23700 Eigenvalues --- 0.23951 0.24437 0.24828 0.24953 0.25004 Eigenvalues --- 0.25410 0.25898 0.26287 0.27038 0.28140 Eigenvalues --- 0.29481 0.30038 0.30525 0.31429 0.32448 Eigenvalues --- 0.33184 0.33405 0.34410 0.34742 0.34903 Eigenvalues --- 0.35022 0.35235 0.35305 0.35382 0.35415 Eigenvalues --- 0.35436 0.35526 0.35640 0.35830 0.36024 Eigenvalues --- 0.36172 0.36477 0.36873 0.40329 0.42041 Eigenvalues --- 0.42531 0.43666 0.45524 0.45878 0.46693 Eigenvalues --- 0.46895 0.47735 0.48197 0.49674 0.50698 Eigenvalues --- 0.50983 0.52130 0.52211 0.52813 0.54113 Eigenvalues --- 0.54745 0.56835 0.58143 0.58703 0.60325 Eigenvalues --- 0.64613 0.68778 1.28567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.13043699D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14764465D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 -0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 -0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80237 -0.00000 0.00000 -0.00000 -0.00000 2.80237 R24 2.78317 -0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 -0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 -0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54470 R30 2.05629 -0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 -0.00000 0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12358 A12 1.92772 0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 -0.00000 0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 -0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90441 -0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A20 1.90840 0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 -0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 -0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 0.00000 0.00000 -0.00000 -0.00000 2.00480 A24 2.11733 0.00000 0.00000 -0.00000 -0.00000 2.11732 A25 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0.00000 -0.00717 D96 3.13519 0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 0.00000 -0.00000 -0.00000 -0.01127 D101 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13370 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.032441D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675886 5.266882 7.282219 2 9 0 -1.112096 8.030580 3.892120 3 9 0 3.895928 9.710001 3.958788 4 8 0 3.114751 5.646229 4.846716 5 1 0 3.306544 5.419899 3.914997 6 7 0 5.274125 7.430756 0.935017 7 7 0 4.410505 6.014535 2.459441 8 7 0 4.980447 7.078960 3.073807 9 7 0 2.050504 7.512679 8.466847 10 7 0 -0.484080 9.387361 15.401957 11 6 0 4.610257 6.276200 1.179781 12 6 0 5.484057 7.909626 2.148457 13 6 0 4.949453 7.185153 4.522163 14 6 0 3.544674 6.939808 5.041693 15 6 0 2.434301 8.036706 4.932838 16 6 0 1.071790 7.565189 4.585877 17 6 0 0.122051 8.444037 4.215613 18 6 0 0.362434 9.864330 4.399229 19 6 0 1.650019 10.255194 4.347570 20 6 0 2.671520 9.404769 4.441677 21 6 0 3.085472 7.562562 6.293820 22 6 0 2.306276 6.890300 7.353245 23 6 0 1.026337 5.483233 8.854790 24 6 0 1.324854 6.728203 9.334690 25 6 0 0.937748 7.281970 10.646730 26 6 0 0.400407 6.469923 11.652758 27 6 0 0.031000 7.006641 12.875498 28 6 0 0.201155 8.375243 13.112457 29 6 0 0.743941 9.195423 12.117818 30 6 0 1.108007 8.648379 10.897418 31 6 0 -0.177851 8.935537 14.378890 32 1 0 4.264360 5.609194 0.403794 33 1 0 5.980255 8.834828 2.399939 34 1 0 0.846366 6.508829 4.649383 35 1 0 -0.458781 10.489119 4.744627 36 1 0 3.720670 8.340023 6.705883 37 1 0 0.459301 4.694709 9.327238 38 1 0 0.277596 5.404644 11.490611 39 1 0 -0.382993 6.371201 13.650077 40 1 0 0.876412 10.255196 12.304046 41 1 0 1.529287 9.276671 10.121833 42 1 0 5.323215 8.167805 4.797244 43 1 0 5.598898 6.417473 4.951405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186872 0.000000 3 F 5.976210 5.282537 0.000000 4 O 2.854105 4.945970 4.232362 0.000000 5 H 3.744415 5.132305 4.330619 0.977809 0.000000 6 N 7.610299 7.063148 4.029588 4.811322 4.098195 7 N 5.594311 6.051126 4.021106 2.741114 1.921189 8 N 5.649291 6.220474 2.980226 2.945631 2.502406 9 N 2.566571 5.585551 5.343819 4.209704 5.164949 10 N 9.358095 11.606533 12.257026 11.762686 12.730272 11 C 6.846094 6.571145 4.474833 4.009964 3.148702 12 C 6.916775 6.823798 3.006792 4.244664 3.749795 13 C 4.691899 6.152567 2.793236 2.416557 2.486749 14 C 3.363184 4.919025 2.995001 1.377024 1.906901 15 C 3.710352 3.695952 2.425911 2.486927 2.940150 16 C 3.594079 2.338214 3.601280 2.814984 3.169618 17 C 4.681110 1.341161 3.988831 4.145150 4.401906 18 C 5.583307 2.407080 3.564181 5.056468 5.353058 19 C 5.787581 3.575698 2.343607 4.861805 5.129451 20 C 5.116842 4.062777 1.351119 3.806196 4.069378 21 C 2.869498 4.858680 3.274248 2.401520 3.209155 22 C 1.742964 4.996488 4.690421 2.912737 3.870939 23 C 1.715139 5.974108 7.076083 4.522467 5.441040 24 C 2.543879 6.103809 6.663473 4.951396 5.917080 25 C 3.990660 7.098382 7.705500 6.407430 7.375279 26 C 4.709116 8.059207 9.050633 7.373490 8.331935 27 C 6.084175 9.113518 10.087296 8.707559 9.671480 28 C 6.769669 9.319766 9.961053 9.179273 10.147452 29 C 6.299601 8.512569 8.761825 8.431278 9.386575 30 C 4.982638 7.374601 7.552757 7.046342 8.000679 31 C 8.201105 10.567124 11.214901 10.607692 11.575568 32 H 7.357317 6.851117 5.439701 4.589393 3.644419 33 H 7.422567 7.292110 2.745971 4.936091 4.594113 34 H 3.026940 2.593211 4.474847 2.434870 2.788829 35 H 6.186108 2.682909 4.493112 6.019480 6.368905 36 H 3.735974 5.600772 3.074750 3.328688 4.060501 37 H 2.447358 6.567939 8.110722 5.294515 6.158331 38 H 4.436750 8.158667 9.399828 7.228357 8.158718 39 H 6.782929 9.924860 11.107557 9.500472 10.454159 40 H 7.123285 8.925445 8.891459 9.047901 9.983075 41 H 4.915619 6.880332 6.616032 6.597020 7.520515 42 H 5.281427 6.500100 2.262415 3.352328 3.520839 43 H 4.706015 6.982953 3.837464 2.603221 2.706322 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193101 6.625931 6.152849 0.000000 10 N 15.693234 14.242248 13.681120 7.618025 0.000000 11 C 1.354116 1.321324 2.090168 7.821927 15.424068 12 C 1.321297 2.200134 1.341604 7.202006 14.610188 13 C 3.610174 2.432207 1.452574 4.906292 12.358920 14 C 4.482948 2.876425 2.439955 3.780529 11.382286 15 C 4.941087 3.756627 3.294864 3.593205 10.951880 16 C 5.568346 4.251268 4.219049 4.002819 11.078295 17 C 6.191358 5.232347 5.174086 4.760183 11.242399 18 C 6.484424 5.913593 5.553474 4.992530 11.045547 19 C 5.723383 5.400787 4.775215 4.964899 11.291899 20 C 4.792384 4.294999 3.551281 4.490841 11.405518 21 C 5.790021 4.342184 3.767397 2.407424 9.951369 22 C 7.091818 5.398524 5.049790 1.301108 8.877114 23 C 9.195616 7.255024 7.183390 2.306094 7.771034 24 C 9.308321 7.569651 7.258447 1.376635 6.866956 25 C 10.636902 8.983214 8.586838 2.458322 5.391331 26 C 11.812972 10.040187 9.744029 3.736335 4.832210 27 C 13.047809 11.342777 10.980683 4.875518 3.509435 28 C 13.225624 11.695227 11.193591 5.074033 2.595330 29 C 12.193919 10.809532 10.208894 4.227094 3.511473 30 C 10.866857 9.436265 8.869485 2.843553 4.834429 31 C 14.585134 13.101852 12.564228 6.476292 1.159563 32 H 2.149398 2.100321 3.130810 8.575385 16.179219 33 H 2.148496 3.228266 2.129973 7.348360 14.530843 34 H 5.852479 4.212275 4.460730 4.126826 11.210437 35 H 7.532126 6.996708 6.633703 5.386152 10.714159 36 H 6.045071 4.890402 4.045898 2.564165 9.715891 37 H 10.054743 8.032471 8.076559 3.348605 7.733898 38 H 11.852889 9.950624 9.785843 4.090252 5.633899 39 H 13.957020 12.179293 11.879600 5.838729 3.489487 40 H 12.512880 11.286685 10.589092 4.860452 3.493012 41 H 10.091026 8.812219 8.149546 2.474331 5.652045 42 H 3.932233 3.306801 2.067198 4.960424 12.152033 43 H 4.154948 2.790075 2.084567 5.113600 12.451381 11 12 13 14 15 11 C 0.000000 12 C 2.090440 0.000000 13 C 3.480340 2.538729 0.000000 14 C 4.060813 3.615600 1.517732 0.000000 15 C 4.681837 4.131577 2.686966 1.564596 0.000000 16 C 5.077768 5.052500 3.896763 2.591144 1.482952 17 C 5.836076 5.771467 4.998257 3.828767 2.454960 18 C 6.425225 5.926032 5.313553 4.369467 2.813820 19 C 5.884750 5.003762 4.510200 3.881148 2.424732 20 C 4.917988 3.924879 3.181533 2.682993 1.472789 21 C 5.489361 4.801842 2.599160 1.471907 1.581489 22 C 6.617938 6.182810 3.884373 2.622853 2.681233 23 C 8.507587 8.410324 6.087612 4.796180 4.887156 24 C 8.803450 8.386696 6.042097 4.837583 4.724337 25 C 10.204020 9.658339 7.322122 6.191089 5.954651 26 C 11.289093 10.874189 8.488272 7.335761 7.193669 27 C 12.581452 12.067337 9.695424 8.585969 8.361982 28 C 12.893212 12.179292 9.887153 8.853069 8.485737 29 C 11.962897 11.113511 8.911873 7.937471 7.471538 30 C 10.598371 9.810193 7.585619 6.568568 6.140800 31 C 14.290365 13.516404 11.247585 10.248092 9.841704 32 H 1.080138 3.134246 4.462507 4.878380 5.454738 33 H 3.148374 1.079562 2.878857 4.062268 4.430165 34 H 5.124366 5.452067 4.160399 2.760528 2.221777 35 H 7.493461 6.979341 6.341504 5.358499 3.797325 36 H 5.965612 4.905599 2.759033 2.181996 2.211433 37 H 9.279687 9.333742 7.032248 5.738108 5.863473 38 H 11.218055 10.984443 8.576463 7.390471 7.388065 39 H 13.433162 13.002933 10.602656 9.479143 9.311354 40 H 12.390451 11.395967 9.304436 8.417434 7.853880 41 H 9.922474 9.004651 6.886820 5.943950 5.411306 42 H 4.143974 2.666196 1.086726 2.175073 2.895064 43 H 3.901604 3.177455 1.093324 2.121514 3.554846 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413311 1.452147 0.000000 19 C 2.761751 2.373265 1.346595 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640453 3.725292 4.037640 3.619209 2.644903 22 C 3.104474 4.126702 4.620561 4.559306 3.864348 23 C 4.749761 5.577281 6.283853 6.593605 6.128674 24 C 4.828645 5.531345 5.926240 6.116925 5.737516 25 C 6.068947 6.585972 6.784603 7.001915 6.783430 26 C 7.182699 7.699723 8.008566 8.321994 8.109930 27 C 8.373353 8.778839 8.951166 9.268219 9.157112 28 C 8.609109 8.897462 8.841026 9.080566 9.074418 29 C 7.713318 7.962171 7.756906 7.894355 7.917229 30 C 6.403918 6.757247 6.652885 6.765807 6.685304 31 C 9.967074 10.179573 10.037340 10.281536 10.348299 32 H 5.613220 6.302779 7.021019 6.631249 5.766110 33 H 5.521172 6.145563 6.051194 4.955971 3.929536 34 H 1.082010 2.111354 3.399434 3.843462 3.429402 35 H 3.304121 2.190795 1.088143 2.158567 3.326617 36 H 3.480138 4.377479 4.349933 3.676564 2.713122 37 H 5.576316 6.348221 7.142803 7.558697 7.137736 38 H 7.278327 7.885917 8.377571 8.742678 8.450996 39 H 9.257522 9.672685 9.916441 10.283734 10.164999 40 H 8.175845 8.322986 7.931146 7.993996 8.109407 41 H 5.812510 6.128378 5.869845 5.857832 5.795280 42 H 4.299121 5.240868 5.257942 4.248737 2.947540 43 H 4.684610 5.885932 6.293351 5.539527 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862025 3.587941 2.540542 1.475791 0.000000 26 C 6.092755 4.721744 3.032156 2.508934 1.400089 27 C 7.277179 5.973750 4.413339 3.780067 2.421859 28 C 7.448057 6.309129 5.212713 4.271646 2.796001 29 C 6.485981 5.518662 4.950500 3.764364 2.421356 30 C 5.126645 4.133746 3.767910 2.485200 1.399609 31 C 8.826251 7.727455 6.624512 5.707398 4.231768 32 H 6.316473 7.332817 9.050967 9.468569 10.898728 33 H 5.016048 6.466418 8.799977 8.614024 9.790190 34 H 2.971216 3.096406 4.332400 4.714784 6.047667 35 H 4.850408 5.234685 6.645142 6.196332 6.860825 36 H 1.085227 2.126332 4.476436 3.904936 4.939070 37 H 4.931834 3.482611 1.080050 2.210053 2.943449 38 H 6.288673 4.841539 2.741229 2.737982 2.161548 39 H 8.219739 6.866711 5.076364 4.654756 3.404989 40 H 6.946441 6.154467 5.889947 4.632262 3.404487 41 H 4.473652 3.736784 4.030946 2.675084 2.145756 42 H 2.759266 4.155368 6.491053 6.216733 7.364341 43 H 3.070931 4.102897 6.084203 6.130024 7.410156 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720945 2.454475 1.435767 2.455543 3.722437 32 H 11.925192 13.244531 13.626107 12.746480 11.371692 33 H 11.060839 12.184960 12.180610 11.044735 9.796975 34 H 7.017668 8.281402 8.690422 7.937620 6.609393 35 H 8.038310 8.858816 8.655898 7.581829 6.610597 36 H 6.244437 7.311342 7.309748 6.235516 4.948744 37 H 2.926244 4.256598 5.285911 5.303281 4.303231 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147730 1.084042 2.155562 3.405001 3.871143 40 H 3.870278 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609002 9.726974 9.768382 8.695777 7.430414 43 H 8.481462 9.702569 9.978540 9.090934 7.778182 31 32 33 34 35 31 C 0.000000 32 H 15.036659 0.000000 33 H 13.469510 4.163365 0.000000 34 H 10.079745 5.524224 6.068533 0.000000 35 H 9.762764 8.060059 7.049498 4.189891 0.000000 36 H 8.627175 6.889801 4.887915 3.980464 5.092441 37 H 6.626446 9.743850 9.777985 5.032214 7.444353 38 H 4.584408 11.783617 11.266179 6.953066 8.479530 39 H 2.673774 14.058541 13.157735 9.085305 9.811729 40 H 2.675435 13.216638 11.232007 8.522326 7.679992 41 H 4.599264 10.741103 8.923788 6.170498 5.859760 42 H 11.075156 5.193272 2.573654 4.776635 6.230789 43 H 11.339707 4.807814 3.535395 4.762995 7.301817 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585197 2.284121 0.000000 39 H 8.302899 4.712433 2.456401 0.000000 40 H 6.564840 6.320948 4.954605 4.299223 0.000000 41 H 4.165115 4.771858 4.293353 4.954501 2.479074 42 H 2.498141 7.499393 8.825785 10.684626 8.971250 43 H 3.209693 6.966440 8.491365 10.557085 9.544177 41 42 43 41 H 0.000000 42 H 6.631343 0.000000 43 H 7.174264 1.778603 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): 0.3240866 0.0641932 0.0618321 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 2862.2128642347 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 = 2862.1787720120 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000024 0.000009 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3202. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1800 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2226 213. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001336 -0.000000314 0.000000266 2 9 -0.000000133 -0.000001689 0.000000083 3 9 -0.000001124 0.000000870 -0.000000163 4 8 0.000000874 0.000000569 0.000000168 5 1 0.000001162 0.000000394 0.000000023 6 7 -0.000000452 0.000001490 0.000000063 7 7 0.000001046 0.000001052 -0.000000405 8 7 0.000000194 0.000001704 0.000000509 9 7 0.000000029 -0.000000054 -0.000000244 10 7 -0.000000879 -0.000001034 -0.000000114 11 6 0.000000520 0.000000529 -0.000000122 12 6 0.000000181 0.000001325 -0.000000015 13 6 0.000000117 0.000001423 -0.000000066 14 6 0.000000017 0.000000465 -0.000000038 15 6 0.000000290 0.000000262 -0.000000033 16 6 -0.000000155 -0.000000577 0.000000047 17 6 -0.000000737 -0.000001377 -0.000000065 18 6 -0.000000897 -0.000000759 -0.000000028 19 6 -0.000001325 -0.000000648 -0.000000067 20 6 -0.000001343 0.000000309 -0.000000158 21 6 0.000000022 0.000000360 0.000000044 22 6 0.000000368 0.000000373 0.000000023 23 6 0.000001160 -0.000000538 0.000000009 24 6 0.000000360 -0.000000425 0.000000114 25 6 0.000000234 -0.000000506 0.000000051 26 6 0.000000601 -0.000000666 0.000000082 27 6 0.000000411 -0.000000723 0.000000052 28 6 -0.000000363 -0.000000757 -0.000000065 29 6 -0.000000836 -0.000000633 -0.000000005 30 6 -0.000000469 -0.000000369 0.000000056 31 6 -0.000000514 -0.000001013 -0.000000010 32 1 0.000000925 0.000000828 -0.000000042 33 1 -0.000000642 0.000001821 -0.000000052 34 1 0.000000515 -0.000000889 0.000000046 35 1 -0.000001587 -0.000001392 -0.000000066 36 1 -0.000000427 0.000000812 -0.000000030 37 1 0.000001505 -0.000000813 0.000000179 38 1 0.000001161 -0.000000849 0.000000111 39 1 0.000000691 -0.000001067 0.000000067 40 1 -0.000001315 -0.000000444 -0.000000093 41 1 -0.000000811 -0.000000182 -0.000000090 42 1 -0.000000288 0.000001494 -0.000000010 43 1 0.000000580 0.000001636 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001821 RMS 0.000000717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000108 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 22 26 76 95 DE= 4.87D-11 DEPred=-3.03D-11 R=-1.60D+00 Trust test=-1.60D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00119 0.00216 0.00325 0.00699 0.00923 Eigenvalues --- 0.01289 0.01542 0.01606 0.01659 0.01817 Eigenvalues --- 0.01897 0.01950 0.01982 0.02025 0.02103 Eigenvalues --- 0.02131 0.02155 0.02163 0.02182 0.02204 Eigenvalues --- 0.02211 0.02233 0.02242 0.02287 0.02376 Eigenvalues --- 0.02490 0.02543 0.02604 0.02620 0.02810 Eigenvalues --- 0.03129 0.03586 0.04234 0.05194 0.05491 Eigenvalues --- 0.05791 0.05922 0.06451 0.07063 0.07294 Eigenvalues --- 0.07890 0.08174 0.09269 0.10548 0.12175 Eigenvalues --- 0.12722 0.14477 0.15707 0.15830 0.15939 Eigenvalues --- 0.15997 0.16002 0.16004 0.16016 0.16173 Eigenvalues --- 0.16420 0.17341 0.18566 0.19873 0.21054 Eigenvalues --- 0.21984 0.22437 0.22907 0.22935 0.23804 Eigenvalues --- 0.23982 0.24444 0.24653 0.24932 0.25015 Eigenvalues --- 0.25637 0.25901 0.26237 0.27265 0.27977 Eigenvalues --- 0.29488 0.29940 0.31048 0.31408 0.32531 Eigenvalues --- 0.33129 0.33921 0.34376 0.34561 0.34971 Eigenvalues --- 0.35068 0.35223 0.35292 0.35369 0.35415 Eigenvalues --- 0.35432 0.35491 0.35647 0.35838 0.36014 Eigenvalues --- 0.36068 0.36466 0.37176 0.40644 0.42432 Eigenvalues --- 0.42484 0.42744 0.43930 0.45844 0.46573 Eigenvalues --- 0.46858 0.47802 0.48253 0.49459 0.50278 Eigenvalues --- 0.51018 0.51528 0.52274 0.52841 0.53879 Eigenvalues --- 0.54345 0.56877 0.57791 0.58684 0.60656 Eigenvalues --- 0.64642 0.68468 1.28464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.47379191D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58863 0.41137 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29372 R2 3.24114 -0.00000 -0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 -0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 -0.00000 0.00000 0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 -0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 0.00000 -0.00000 -0.00000 -0.00000 2.95666 R22 2.78150 -0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80237 0.00000 0.00000 0.00000 0.00000 2.80237 R24 2.78317 0.00000 -0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 -0.00000 -0.00000 0.00000 0.00000 2.98858 R26 2.54340 0.00000 -0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54470 -0.00000 -0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 -0.00000 -0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 -0.00000 0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.714217D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675917 5.266874 7.282226 2 9 0 -1.112101 8.030609 3.892153 3 9 0 3.895933 9.710001 3.958779 4 8 0 3.114744 5.646234 4.846712 5 1 0 3.306542 5.419898 3.914996 6 7 0 5.274112 7.430741 0.935008 7 7 0 4.410509 6.014520 2.459440 8 7 0 4.980446 7.078951 3.073801 9 7 0 2.050505 7.512682 8.466844 10 7 0 -0.484111 9.387359 15.401944 11 6 0 4.610253 6.276181 1.179778 12 6 0 5.484047 7.909616 2.148446 13 6 0 4.949452 7.185148 4.522156 14 6 0 3.544673 6.939810 5.041689 15 6 0 2.434306 8.036713 4.932840 16 6 0 1.071788 7.565204 4.585890 17 6 0 0.122051 8.444058 4.215635 18 6 0 0.362444 9.864350 4.399251 19 6 0 1.650030 10.255206 4.347581 20 6 0 2.671528 9.404776 4.441679 21 6 0 3.085480 7.562565 6.293819 22 6 0 2.306286 6.890301 7.353246 23 6 0 1.026364 5.483225 8.854796 24 6 0 1.324863 6.728201 9.334690 25 6 0 0.937749 7.281968 10.646727 26 6 0 0.400417 6.469918 11.652758 27 6 0 0.031004 7.006636 12.875496 28 6 0 0.201139 8.375241 13.112449 29 6 0 0.743916 9.195425 12.117807 30 6 0 1.107990 8.648380 10.897410 31 6 0 -0.177875 8.935535 14.378880 32 1 0 4.264357 5.609170 0.403794 33 1 0 5.980242 8.834821 2.399922 34 1 0 0.846360 6.508845 4.649397 35 1 0 -0.458765 10.489143 4.744656 36 1 0 3.720683 8.340022 6.705881 37 1 0 0.459337 4.694695 9.327246 38 1 0 0.277621 5.404637 11.490615 39 1 0 -0.382982 6.371194 13.650077 40 1 0 0.876373 10.255200 12.304031 41 1 0 1.529262 9.276675 10.121822 42 1 0 5.323219 8.167800 4.797235 43 1 0 5.598894 6.417467 4.951399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186894 0.000000 3 F 5.976216 5.282538 0.000000 4 O 2.854097 4.945972 4.232362 0.000000 5 H 3.744409 5.132323 4.330621 0.977809 0.000000 6 N 7.610290 7.063162 4.029590 4.811316 4.098188 7 N 5.594304 6.051157 4.021118 2.741115 1.921187 8 N 5.649282 6.220488 2.980231 2.945630 2.502402 9 N 2.566571 5.585528 5.343825 4.209701 5.164948 10 N 9.358094 11.606483 12.257035 11.762683 12.730270 11 C 6.846087 6.571174 4.474843 4.009960 3.148697 12 C 6.916766 6.823805 3.006793 4.244660 3.749789 13 C 4.691887 6.152571 2.793238 2.416558 2.486746 14 C 3.363179 4.919026 2.995002 1.377024 1.906902 15 C 3.710361 3.695953 2.425911 2.486927 2.940157 16 C 3.594095 2.338214 3.601280 2.814985 3.169631 17 C 4.681129 1.341161 3.988831 4.145151 4.401920 18 C 5.583327 2.407080 3.564181 5.056469 5.353070 19 C 5.787596 3.575698 2.343607 4.861804 5.129460 20 C 5.116853 4.062777 1.351119 3.806196 4.069384 21 C 2.869497 4.858677 3.274252 2.401520 3.209157 22 C 1.742964 4.996482 4.690425 2.912734 3.870938 23 C 1.715139 5.974113 7.076090 4.522459 5.441034 24 C 2.543879 6.103792 6.663479 4.951391 5.917077 25 C 3.990660 7.098354 7.705508 6.407427 7.375276 26 C 4.709115 8.059185 9.050640 7.373486 8.331931 27 C 6.084174 9.113488 10.087304 8.707555 9.671476 28 C 6.769668 9.319723 9.961062 9.179269 10.147450 29 C 6.299601 8.512519 8.761834 8.431276 9.386574 30 C 4.982638 7.374556 7.552766 7.046339 8.000678 31 C 8.201104 10.567077 11.214910 10.607689 11.575566 32 H 7.357311 6.851154 5.439712 4.589390 3.644416 33 H 7.422557 7.292107 2.745964 4.936086 4.594107 34 H 3.026954 2.593213 4.474847 2.434871 2.788843 35 H 6.186131 2.682909 4.493112 6.019480 6.368918 36 H 3.735971 5.600768 3.074757 3.328688 4.060502 37 H 2.447358 6.567951 8.110729 5.294507 6.158324 38 H 4.436749 8.158657 9.399835 7.228353 8.158713 39 H 6.782927 9.924835 11.107565 9.500468 10.454155 40 H 7.123285 8.925387 8.891469 9.047899 9.983075 41 H 4.915620 6.880281 6.616042 6.597018 7.520515 42 H 5.281417 6.500102 2.262418 3.352329 3.520837 43 H 4.705994 6.982957 3.837467 2.603222 2.706318 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193101 6.625934 6.152852 0.000000 10 N 15.693239 14.242253 13.681127 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821928 15.424071 12 C 1.321297 2.200134 1.341604 7.202008 14.610197 13 C 3.610174 2.432207 1.452574 4.906295 12.358929 14 C 4.482946 2.876429 2.439956 3.780530 11.382288 15 C 4.941089 3.756641 3.294869 3.593201 10.951874 16 C 5.568352 4.251290 4.219059 4.002805 11.078271 17 C 6.191369 5.232375 5.174098 4.760164 11.242364 18 C 6.484436 5.913619 5.553485 4.992515 11.045517 19 C 5.723392 5.400809 4.775225 4.964891 11.291885 20 C 4.792390 4.295016 3.551289 4.490839 11.405515 21 C 5.790021 4.342189 3.767399 2.407425 9.951372 22 C 7.091815 5.398526 5.049789 1.301108 8.877115 23 C 9.195609 7.255018 7.183384 2.306094 7.771033 24 C 9.308319 7.569651 7.258447 1.376635 6.866956 25 C 10.636902 8.983216 8.586841 2.458322 5.391330 26 C 11.812970 10.040186 9.744028 3.736335 4.832209 27 C 13.047808 11.342777 10.980684 4.875519 3.509434 28 C 13.225627 11.695230 11.193596 5.074033 2.595330 29 C 12.193924 10.809538 10.208903 4.227095 3.511473 30 C 10.866862 9.436271 8.869492 2.843554 4.834429 31 C 14.585138 13.101857 12.564234 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575387 16.179220 33 H 2.148496 3.228266 2.129973 7.348362 14.530855 34 H 5.852483 4.212295 4.460738 4.126809 11.210409 35 H 7.532139 6.996734 6.633715 5.386134 10.714120 36 H 6.045074 4.890407 4.045900 2.564171 9.715900 37 H 10.054734 8.032463 8.076551 3.348605 7.733896 38 H 11.852884 9.950620 9.785839 4.090252 5.633898 39 H 13.957017 12.179291 11.879600 5.838729 3.489487 40 H 12.512888 11.286694 10.589104 4.860453 3.493012 41 H 10.091032 8.812227 8.149556 2.474333 5.652045 42 H 3.932234 3.306802 2.067199 4.960430 12.152048 43 H 4.154950 2.790069 2.084566 5.113600 12.451390 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480340 2.538729 0.000000 14 C 4.060815 3.615598 1.517732 0.000000 15 C 4.681847 4.131577 2.686966 1.564596 0.000000 16 C 5.077786 5.052503 3.896766 2.591144 1.482953 17 C 5.836100 5.771473 4.998261 3.828768 2.454961 18 C 6.425250 5.926038 5.313556 4.369467 2.813820 19 C 5.884771 5.003766 4.510201 3.881147 2.424732 20 C 4.918003 3.924881 3.181535 2.682993 1.472789 21 C 5.489365 4.801842 2.599159 1.471907 1.581489 22 C 6.617938 6.182808 3.884370 2.622851 2.681233 23 C 8.507581 8.410318 6.087605 4.796176 4.887161 24 C 8.803448 8.386696 6.042097 4.837581 4.724336 25 C 10.204020 9.658342 7.322125 6.191089 5.954648 26 C 11.289090 10.874189 8.488272 7.335760 7.193667 27 C 12.581450 12.067339 9.695426 8.585969 8.361979 28 C 12.893214 12.179298 9.887160 8.853070 8.485731 29 C 11.962902 11.113520 8.911883 7.937474 7.471531 30 C 10.598375 9.810201 7.585628 6.568570 6.140794 31 C 14.290368 13.516412 11.247593 10.248093 9.841699 32 H 1.080138 3.134247 4.462507 4.878383 5.454751 33 H 3.148375 1.079562 2.878858 4.062265 4.430159 34 H 5.124380 5.452069 4.160402 2.760528 2.221777 35 H 7.493487 6.979347 6.341506 5.358498 3.797325 36 H 5.965617 4.905601 2.759033 2.181996 2.211433 37 H 9.279679 9.333735 7.032239 5.738104 5.863479 38 H 11.218050 10.984440 8.576459 7.390469 7.388066 39 H 13.433159 13.002934 10.602656 9.479142 9.311352 40 H 12.390458 11.395979 9.304449 8.417437 7.853871 41 H 9.922481 9.004661 6.886831 5.943953 5.411298 42 H 4.143976 2.666197 1.086726 2.175073 2.895063 43 H 3.901602 3.177459 1.093324 2.121514 3.554845 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761750 2.373265 1.346595 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640451 3.725290 4.037639 3.619209 2.644904 22 C 3.104470 4.126698 4.620559 4.559306 3.864350 23 C 4.749764 5.577286 6.283863 6.593615 6.128681 24 C 4.828636 5.531333 5.926234 6.116924 5.737519 25 C 6.068932 6.585952 6.784588 7.001909 6.783430 26 C 7.182689 7.699709 8.008557 8.321992 8.109932 27 C 8.373338 8.778819 8.951151 9.268214 9.157112 28 C 8.609088 8.897432 8.841001 9.080555 9.074416 29 C 7.713293 7.962135 7.756874 7.894340 7.917226 30 C 6.403895 6.757214 6.652857 6.765794 6.685301 31 C 9.967051 10.179541 10.037312 10.281524 10.348297 32 H 5.613242 6.302810 7.021050 6.631274 5.766129 33 H 5.521168 6.145560 6.051189 4.955966 3.929530 34 H 1.082010 2.111355 3.399435 3.843462 3.429402 35 H 3.304121 2.190795 1.088143 2.158567 3.326617 36 H 3.480136 4.377476 4.349930 3.676563 2.713124 37 H 5.576323 6.348232 7.142819 7.558710 7.137746 38 H 7.278322 7.885912 8.377570 8.742681 8.451000 39 H 9.257510 9.672668 9.916430 10.283731 10.165000 40 H 8.175816 8.322943 7.931106 7.993976 8.109401 41 H 5.812483 6.128339 5.869809 5.857813 5.795275 42 H 4.299122 5.240870 5.257942 4.248737 2.947540 43 H 4.684612 5.885934 6.293352 5.539527 4.213467 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092755 4.721744 3.032156 2.508934 1.400089 27 C 7.277180 5.973750 4.413338 3.780066 2.421859 28 C 7.448059 6.309130 5.212712 4.271646 2.796001 29 C 6.485984 5.518663 4.950500 3.764364 2.421356 30 C 5.126648 4.133746 3.767910 2.485200 1.399609 31 C 8.826253 7.727456 6.624511 5.707398 4.231768 32 H 6.316478 7.332818 9.050961 9.468567 10.898727 33 H 5.016046 6.466415 8.799972 8.614024 9.790193 34 H 2.971213 3.096400 4.332399 4.714770 6.047648 35 H 4.850405 5.234683 6.645154 6.196324 6.860807 36 H 1.085227 2.126333 4.476436 3.904940 4.939076 37 H 4.931834 3.482612 1.080050 2.210053 2.943449 38 H 6.288673 4.841539 2.741228 2.737982 2.161548 39 H 8.219740 6.866711 5.076363 4.654755 3.404988 40 H 6.946444 6.154468 5.889947 4.632262 3.404487 41 H 4.473656 3.736785 4.030947 2.675085 2.145756 42 H 2.759266 4.155368 6.491049 6.216735 7.364347 43 H 3.070927 4.102890 6.084189 6.130019 7.410155 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925188 13.244528 13.626107 12.746483 11.371695 33 H 11.060840 12.184964 12.180619 11.044747 9.796984 34 H 7.017653 8.281383 8.690397 7.937592 6.609368 35 H 8.038298 8.858797 8.655866 7.581788 6.610561 36 H 6.244441 7.311347 7.309757 6.235527 4.948754 37 H 2.926242 4.256596 5.285910 5.303280 4.303230 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405001 3.871143 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609006 9.726980 9.768394 8.695793 7.430428 43 H 8.481458 9.702568 9.978546 9.090944 7.778190 31 32 33 34 35 31 C 0.000000 32 H 15.036660 0.000000 33 H 13.469520 4.163366 0.000000 34 H 10.079719 5.524243 6.068529 0.000000 35 H 9.762728 8.060093 7.049493 4.189892 0.000000 36 H 8.627184 6.889807 4.887915 3.980461 5.092437 37 H 6.626444 9.743841 9.777978 5.032217 7.444372 38 H 4.584408 11.783611 11.266177 6.953057 8.479530 39 H 2.673774 14.058536 13.157737 9.085289 9.811716 40 H 2.675435 13.216644 11.232022 8.522295 7.679940 41 H 4.599264 10.741108 8.923799 6.170469 5.859714 42 H 11.075169 5.193274 2.573656 4.776636 6.230789 43 H 11.339714 4.807811 3.535401 4.762997 7.301816 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585198 2.284119 0.000000 39 H 8.302903 4.712431 2.456401 0.000000 40 H 6.564853 6.320948 4.954605 4.299223 0.000000 41 H 4.165129 4.771858 4.293353 4.954501 2.479074 42 H 2.498142 7.499387 8.825784 10.684631 8.971269 43 H 3.209689 6.966422 8.491355 10.557082 9.544192 41 42 43 41 H 0.000000 42 H 6.631361 0.000000 43 H 7.174277 1.778603 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): 0.3240867 0.0641933 0.0618320 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 2862.2126687357 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 = 2862.1785765271 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000000 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3013. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1173 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3013. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2787 1350. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001141 -0.000000159 -0.000000007 2 9 -0.000000305 -0.000001802 -0.000000009 3 9 -0.000001052 0.000000814 -0.000000152 4 8 0.000000981 0.000000453 0.000000213 5 1 0.000001110 0.000000463 -0.000000079 6 7 0.000000044 0.000001267 0.000000129 7 7 0.000000649 0.000000984 0.000000053 8 7 0.000000190 0.000001307 0.000000000 9 7 0.000000141 -0.000000065 0.000000017 10 7 -0.000000803 -0.000001028 -0.000000002 11 6 0.000000627 0.000001155 -0.000000090 12 6 -0.000000155 0.000001534 -0.000000144 13 6 0.000000188 0.000001327 0.000000039 14 6 0.000000282 0.000000536 -0.000000089 15 6 -0.000000460 0.000000037 0.000000082 16 6 -0.000000002 -0.000000710 0.000000006 17 6 -0.000000271 -0.000001051 0.000000025 18 6 -0.000001336 -0.000001160 -0.000000093 19 6 -0.000001535 -0.000000206 -0.000000106 20 6 -0.000000800 0.000000072 0.000000008 21 6 -0.000000011 0.000000424 0.000000014 22 6 0.000000349 0.000000064 0.000000062 23 6 0.000001057 -0.000000496 0.000000087 24 6 0.000000504 -0.000000289 0.000000041 25 6 0.000000196 -0.000000492 0.000000022 26 6 0.000000564 -0.000000686 0.000000112 27 6 0.000000353 -0.000000768 -0.000000006 28 6 -0.000000359 -0.000000700 0.000000102 29 6 -0.000000752 -0.000000661 0.000000041 30 6 -0.000000468 -0.000000346 0.000000009 31 6 -0.000000550 -0.000001007 -0.000000240 32 1 0.000000932 0.000000828 0.000000054 33 1 -0.000000687 0.000001764 -0.000000110 34 1 0.000000547 -0.000000665 0.000000058 35 1 -0.000001469 -0.000001433 -0.000000092 36 1 -0.000000347 0.000000822 -0.000000039 37 1 0.000001464 -0.000000791 0.000000128 38 1 0.000001126 -0.000000813 0.000000069 39 1 0.000000670 -0.000001047 0.000000053 40 1 -0.000001252 -0.000000473 -0.000000079 41 1 -0.000000794 -0.000000214 -0.000000049 42 1 -0.000000318 0.000001550 -0.000000065 43 1 0.000000613 0.000001663 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001802 RMS 0.000000696 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 0.000000086 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 26 76 96 DE= -2.23D-11 DEPred=-2.71D-11 R= 8.21D-01 Trust test= 8.21D-01 RLast= 6.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00174 0.00230 0.00312 0.00721 0.01094 Eigenvalues --- 0.01308 0.01546 0.01592 0.01655 0.01814 Eigenvalues --- 0.01930 0.01937 0.02007 0.02026 0.02101 Eigenvalues --- 0.02129 0.02156 0.02163 0.02183 0.02201 Eigenvalues --- 0.02210 0.02227 0.02246 0.02305 0.02385 Eigenvalues --- 0.02491 0.02532 0.02593 0.02619 0.02804 Eigenvalues --- 0.03173 0.03450 0.04448 0.05117 0.05384 Eigenvalues --- 0.05745 0.05964 0.06483 0.06997 0.07058 Eigenvalues --- 0.07945 0.08027 0.09246 0.10448 0.12392 Eigenvalues --- 0.12688 0.13949 0.15682 0.15813 0.15941 Eigenvalues --- 0.15997 0.16000 0.16004 0.16015 0.16162 Eigenvalues --- 0.16316 0.17385 0.18417 0.19910 0.21096 Eigenvalues --- 0.22004 0.22406 0.22898 0.22969 0.23840 Eigenvalues --- 0.24044 0.24450 0.24536 0.24922 0.25015 Eigenvalues --- 0.25632 0.25901 0.26300 0.26575 0.27912 Eigenvalues --- 0.29318 0.30027 0.30530 0.31038 0.32555 Eigenvalues --- 0.33229 0.33970 0.34376 0.34627 0.34962 Eigenvalues --- 0.35081 0.35208 0.35280 0.35355 0.35417 Eigenvalues --- 0.35430 0.35503 0.35636 0.35839 0.35901 Eigenvalues --- 0.36040 0.36443 0.37003 0.40540 0.41604 Eigenvalues --- 0.42485 0.42561 0.43673 0.45832 0.46483 Eigenvalues --- 0.46762 0.47513 0.48128 0.49223 0.50098 Eigenvalues --- 0.50793 0.51174 0.52103 0.52883 0.53780 Eigenvalues --- 0.54133 0.56881 0.57968 0.58537 0.60884 Eigenvalues --- 0.64699 0.67866 1.28552 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.30807292D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73805335D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 0.00000 0.00000 3.29373 R2 3.24114 0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 -0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 0.00000 0.00000 -0.00000 -0.00000 2.95665 R22 2.78150 -0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80237 -0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 -0.00000 0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 -0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54469 0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 -0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 0.00000 0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 -0.00000 0.00000 -0.00000 -0.00000 2.79108 R33 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 -0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 -0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 -0.00000 0.00000 0.00000 0.00000 2.64334 R44 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 -0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86620 -0.00000 0.00000 -0.00000 -0.00000 1.86620 A3 1.79354 0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 -0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 -0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 -0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 -0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 -0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 -0.00000 0.00000 0.00000 0.00000 2.21126 A14 2.14420 0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 -0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90441 0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A20 1.90840 0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 -0.00000 0.00000 0.00000 0.00000 1.97400 A22 2.01215 -0.00000 0.00000 0.00000 0.00000 2.01215 A23 2.00480 0.00000 0.00000 -0.00000 -0.00000 2.00480 A24 2.11733 0.00000 0.00000 -0.00000 -0.00000 2.11732 A25 2.10779 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0.00000 0.00000 -0.00717 D96 3.13519 -0.00000 0.00000 0.00000 0.00000 3.13519 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 0.00000 0.00000 3.12396 D100 -0.01127 0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13370 0.00000 0.00000 0.00000 0.00000 3.13370 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.897059D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675869 5.266899 7.282207 2 9 0 -1.112112 8.030573 3.892114 3 9 0 3.895901 9.710009 3.958746 4 8 0 3.114750 5.646239 4.846721 5 1 0 3.306560 5.419897 3.915009 6 7 0 5.274151 7.430730 0.935024 7 7 0 4.410536 6.014520 2.459458 8 7 0 4.980459 7.078960 3.073817 9 7 0 2.050493 7.512692 8.466842 10 7 0 -0.484047 9.387336 15.401979 11 6 0 4.610295 6.276168 1.179797 12 6 0 5.484070 7.909616 2.148460 13 6 0 4.949448 7.185169 4.522171 14 6 0 3.544665 6.939821 5.041690 15 6 0 2.434290 8.036711 4.932820 16 6 0 1.071778 7.565189 4.585861 17 6 0 0.122034 8.444033 4.215605 18 6 0 0.362412 9.864328 4.399224 19 6 0 1.649995 10.255194 4.347557 20 6 0 2.671501 9.404775 4.441655 21 6 0 3.085453 7.562582 6.293811 22 6 0 2.306259 6.890318 7.353237 23 6 0 1.026325 5.483245 8.854781 24 6 0 1.324845 6.728212 9.334686 25 6 0 0.937747 7.281973 10.646731 26 6 0 0.400386 6.469926 11.652748 27 6 0 0.030989 7.006637 12.875493 28 6 0 0.201171 8.375233 13.112468 29 6 0 0.743978 9.195413 12.117840 30 6 0 1.108035 8.648375 10.897436 31 6 0 -0.177825 8.935519 14.378907 32 1 0 4.264412 5.609148 0.403815 33 1 0 5.980258 8.834826 2.399934 34 1 0 0.846362 6.508827 4.649360 35 1 0 -0.458803 10.489112 4.744630 36 1 0 3.720644 8.340048 6.705875 37 1 0 0.459292 4.694719 9.327228 38 1 0 0.277551 5.404651 11.490587 39 1 0 -0.383021 6.371197 13.650063 40 1 0 0.876471 10.255181 12.304081 41 1 0 1.529330 9.276668 10.121858 42 1 0 5.323201 8.167828 4.797245 43 1 0 5.598893 6.417499 4.951428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186855 0.000000 3 F 5.976216 5.282531 0.000000 4 O 2.854097 4.945977 4.232366 0.000000 5 H 3.744408 5.132331 4.330622 0.977808 0.000000 6 N 7.610292 7.063183 4.029589 4.811320 4.098192 7 N 5.594305 6.051166 4.021113 2.741115 1.921188 8 N 5.649286 6.220498 2.980232 2.945632 2.502405 9 N 2.566571 5.585554 5.343843 4.209699 5.164947 10 N 9.358095 11.606562 12.257065 11.762680 12.730270 11 C 6.846086 6.571191 4.474839 4.009962 3.148700 12 C 6.916771 6.823825 3.006798 4.244664 3.749793 13 C 4.691895 6.152576 2.793246 2.416559 2.486747 14 C 3.363180 4.919028 2.995008 1.377024 1.906902 15 C 3.710348 3.695954 2.425912 2.486925 2.940155 16 C 3.594071 2.338214 3.601276 2.814987 3.169633 17 C 4.681093 1.341160 3.988827 4.145155 4.401927 18 C 5.583289 2.407081 3.564180 5.056471 5.353078 19 C 5.787566 3.575696 2.343607 4.861804 5.129464 20 C 5.116838 4.062776 1.351120 3.806197 4.069386 21 C 2.869497 4.858675 3.274262 2.401520 3.209157 22 C 1.742964 4.996480 4.690435 2.912733 3.870937 23 C 1.715139 5.974099 7.076097 4.522458 5.441032 24 C 2.543879 6.103810 6.663494 4.951389 5.917075 25 C 3.990660 7.098392 7.705528 6.407424 7.375275 26 C 4.709114 8.059200 9.050659 7.373482 8.331927 27 C 6.084173 9.113519 10.087326 8.707552 9.671473 28 C 6.769669 9.319788 9.961088 9.179266 10.147448 29 C 6.299602 8.512608 8.761863 8.431274 9.386575 30 C 4.982639 7.374637 7.552792 7.046338 8.000679 31 C 8.201104 10.567150 11.214938 10.607686 11.575565 32 H 7.357307 6.851171 5.439705 4.589391 3.644418 33 H 7.422564 7.292128 2.745976 4.936090 4.594110 34 H 3.026938 2.593213 4.474841 2.434871 2.788838 35 H 6.186083 2.682911 4.493113 6.019479 6.368923 36 H 3.735975 5.600764 3.074772 3.328689 4.060502 37 H 2.447358 6.567930 8.110734 5.294506 6.158323 38 H 4.436748 8.158642 9.399850 7.228349 8.158708 39 H 6.782926 9.924852 11.107585 9.500463 10.454150 40 H 7.123286 8.925499 8.891500 9.047898 9.983077 41 H 4.915622 6.880384 6.616070 6.597018 7.520519 42 H 5.281425 6.500104 2.262429 3.352329 3.520838 43 H 4.706010 6.982961 3.837475 2.603223 2.706319 6 7 8 9 10 6 N 0.000000 7 N 2.252861 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193106 6.625932 6.152848 0.000000 10 N 15.693246 14.242250 13.681119 7.618026 0.000000 11 C 1.354117 1.321324 2.090169 7.821931 15.424078 12 C 1.321297 2.200134 1.341604 7.202011 14.610197 13 C 3.610174 2.432207 1.452574 4.906286 12.358909 14 C 4.482948 2.876428 2.439957 3.780528 11.382286 15 C 4.941093 3.756637 3.294868 3.593217 10.951903 16 C 5.568360 4.251290 4.219061 4.002831 11.078323 17 C 6.191390 5.232383 5.174108 4.760186 11.242426 18 C 6.484464 5.913630 5.553498 4.992527 11.045571 19 C 5.723416 5.400817 4.775235 4.964900 11.291925 20 C 4.792401 4.295018 3.551293 4.490853 11.405547 21 C 5.790025 4.342189 3.767400 2.407425 9.951371 22 C 7.091819 5.398525 5.049789 1.301108 8.877115 23 C 9.195612 7.255018 7.183385 2.306094 7.771033 24 C 9.308323 7.569650 7.258444 1.376635 6.866956 25 C 10.636907 8.983214 8.586836 2.458322 5.391330 26 C 11.812974 10.040183 9.744026 3.736337 4.832209 27 C 13.047813 11.342774 10.980681 4.875520 3.509433 28 C 13.225633 11.695227 11.193589 5.074033 2.595330 29 C 12.193931 10.809536 10.208893 4.227094 3.511474 30 C 10.866869 9.436269 8.869484 2.843552 4.834429 31 C 14.585145 13.101853 12.564226 6.476292 1.159563 32 H 2.149399 2.100321 3.130811 8.575391 16.179231 33 H 2.148496 3.228266 2.129972 7.348364 14.530853 34 H 5.852480 4.212285 4.460734 4.126845 11.210470 35 H 7.532169 6.996746 6.633726 5.386140 10.714179 36 H 6.045078 4.890408 4.045902 2.564162 9.715888 37 H 10.054736 8.032463 8.076553 3.348605 7.733896 38 H 11.852887 9.950618 9.785841 4.090256 5.633897 39 H 13.957021 12.179287 11.879597 5.838731 3.489486 40 H 12.512896 11.286692 10.589092 4.860450 3.493013 41 H 10.091041 8.812226 8.149546 2.474328 5.652045 42 H 3.932236 3.306802 2.067199 4.960419 12.152025 43 H 4.154949 2.790072 2.084566 5.113582 12.451349 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538730 0.000000 14 C 4.060816 3.615602 1.517733 0.000000 15 C 4.681847 4.131583 2.686964 1.564593 0.000000 16 C 5.077790 5.052512 3.896767 2.591145 1.482953 17 C 5.836117 5.771492 4.998264 3.828769 2.454962 18 C 6.425272 5.926063 5.313559 4.369466 2.813821 19 C 5.884788 5.003789 4.510203 3.881146 2.424730 20 C 4.918010 3.924894 3.181536 2.682993 1.472790 21 C 5.489367 4.801847 2.599159 1.471908 1.581490 22 C 6.617940 6.182812 3.884369 2.622851 2.681236 23 C 8.507582 8.410322 6.087606 4.796176 4.887160 24 C 8.803450 8.386699 6.042090 4.837581 4.724347 25 C 10.204023 9.658344 7.322113 6.191088 5.954666 26 C 11.289091 10.874192 8.488266 7.335760 7.193679 27 C 12.581453 12.067341 9.695417 8.585968 8.361996 28 C 12.893219 12.179298 9.887143 8.853068 8.485757 29 C 11.962909 11.113519 8.911860 7.937471 7.471563 30 C 10.598382 9.810200 7.585606 6.568567 6.140824 31 C 14.290373 13.516412 11.247573 10.248091 9.841726 32 H 1.080138 3.134247 4.462508 4.878382 5.454750 33 H 3.148375 1.079562 2.878858 4.062269 4.430168 34 H 5.124372 5.452069 4.160400 2.760528 2.221777 35 H 7.493511 6.979373 6.341507 5.358495 3.797325 36 H 5.965620 4.905607 2.759034 2.181998 2.211435 37 H 9.279679 9.333739 7.032241 5.738105 5.863476 38 H 11.218049 10.984445 8.576461 7.390470 7.388070 39 H 13.433160 13.002937 10.602650 9.479142 9.311364 40 H 12.390467 11.395977 9.304420 8.417433 7.853909 41 H 9.922490 9.004659 6.886804 5.943949 5.411336 42 H 4.143977 2.666199 1.086726 2.175073 2.895061 43 H 3.901603 3.177457 1.093324 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452149 0.000000 19 C 2.761748 2.373264 1.346594 0.000000 20 C 2.442126 2.733844 2.354757 1.332495 0.000000 21 C 2.640452 3.725286 4.037629 3.619200 2.644903 22 C 3.104474 4.126694 4.620549 4.559297 3.864350 23 C 4.749761 5.577272 6.283841 6.593597 6.128676 24 C 4.828655 5.531346 5.926237 6.116925 5.737527 25 C 6.068963 6.585982 6.784608 7.001923 6.783447 26 C 7.182706 7.699719 8.008559 8.321994 8.109942 27 C 8.373364 8.778842 8.951166 9.268225 9.157128 28 C 8.609132 8.897482 8.841042 9.080585 9.074441 29 C 7.713352 7.962205 7.756937 7.894384 7.917259 30 C 6.403950 6.757279 6.652913 6.765833 6.685332 31 C 9.967099 10.179597 10.037361 10.281559 10.348325 32 H 5.613245 6.302826 7.021073 6.631291 5.766134 33 H 5.521179 6.145581 6.051217 4.955992 3.929547 34 H 1.082010 2.111354 3.399436 3.843459 3.429400 35 H 3.304121 2.190796 1.088143 2.158567 3.326618 36 H 3.480137 4.377471 4.349918 3.676552 2.713123 37 H 5.576316 6.348212 7.142791 7.558689 7.137739 38 H 7.278322 7.885899 8.377551 8.742668 8.451002 39 H 9.257528 9.672680 9.916434 10.283735 10.165012 40 H 8.175886 8.323033 7.931190 7.994036 8.109443 41 H 5.812553 6.128425 5.869888 5.857869 5.795315 42 H 4.299122 5.240871 5.257943 4.248736 2.947540 43 H 4.684613 5.885938 6.293353 5.539527 4.213467 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862025 3.587941 2.540542 1.475791 0.000000 26 C 6.092757 4.721745 3.032154 2.508934 1.400089 27 C 7.277181 5.973751 4.413337 3.780067 2.421860 28 C 7.448058 6.309130 5.212713 4.271646 2.796001 29 C 6.485982 5.518662 4.950502 3.764364 2.421356 30 C 5.126645 4.133745 3.767912 2.485200 1.399609 31 C 8.826252 7.727456 6.624511 5.707398 4.231768 32 H 6.316479 7.332818 9.050960 9.468570 10.898732 33 H 5.016052 6.466420 8.799976 8.614027 9.790195 34 H 2.971220 3.096415 4.332409 4.714802 6.047691 35 H 4.850391 5.234665 6.645122 6.196320 6.860822 36 H 1.085227 2.126331 4.476436 3.904935 4.939067 37 H 4.931833 3.482611 1.080049 2.210053 2.943449 38 H 6.288677 4.841542 2.741225 2.737983 2.161548 39 H 8.219742 6.866712 5.076361 4.654755 3.404988 40 H 6.946440 6.154466 5.889949 4.632262 3.404487 41 H 4.473651 3.736783 4.030949 2.675085 2.145756 42 H 2.759265 4.155365 6.491049 6.216727 7.364334 43 H 3.070926 4.102887 6.084190 6.130006 7.410132 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925189 13.244531 13.626116 12.746495 11.371706 33 H 11.060844 12.184967 12.180618 11.044743 9.796981 34 H 7.017681 8.281420 8.690452 7.937659 6.609432 35 H 8.038293 8.858807 8.655909 7.581857 6.610621 36 H 6.244440 7.311343 7.309745 6.235508 4.948735 37 H 2.926239 4.256594 5.285911 5.303283 4.303233 38 H 1.084525 2.131928 3.385363 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405001 3.871143 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609000 9.726971 9.768374 8.695764 7.430401 43 H 8.481445 9.702548 9.978512 9.090900 7.778150 31 32 33 34 35 31 C 0.000000 32 H 15.036670 0.000000 33 H 13.469518 4.163366 0.000000 34 H 10.079776 5.524232 6.068531 0.000000 35 H 9.762781 8.060117 7.049522 4.189893 0.000000 36 H 8.627171 6.889808 4.887922 3.980468 5.092419 37 H 6.626445 9.743840 9.777983 5.032222 7.444333 38 H 4.584407 11.783608 11.266185 6.953067 8.479499 39 H 2.673774 14.058536 13.157742 9.085317 9.811712 40 H 2.675435 13.216660 11.232015 8.522372 7.680037 41 H 4.599264 10.741124 8.923793 6.170545 5.859801 42 H 11.075147 5.193275 2.573657 4.776635 6.230786 43 H 11.339676 4.807812 3.535397 4.762997 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585205 2.284110 0.000000 39 H 8.302903 4.712427 2.456400 0.000000 40 H 6.564828 6.320952 4.954605 4.299223 0.000000 41 H 4.165100 4.771863 4.293353 4.954500 2.479074 42 H 2.498142 7.499389 8.825789 10.684625 8.971233 43 H 3.209688 6.966426 8.491357 10.557068 9.544138 41 42 43 41 H 0.000000 42 H 6.631326 0.000000 43 H 7.174227 1.778603 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): 0.3240855 0.0641931 0.0618320 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 2862.2117535175 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 = 2862.1776613296 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000008 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 2417 2005. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 182. Iteration 1 A^-1*A deviation from orthogonality is 3.98D-15 for 1947 1826. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001196 -0.000000142 0.000000108 2 9 -0.000000523 -0.000001917 0.000000005 3 9 -0.000001359 0.000000539 0.000000128 4 8 0.000000960 0.000000631 0.000000546 5 1 0.000001141 0.000000384 -0.000000503 6 7 0.000000339 0.000001038 0.000000037 7 7 0.000000718 0.000000892 0.000000432 8 7 0.000000234 0.000000690 -0.000000498 9 7 -0.000000152 -0.000000088 -0.000000089 10 7 -0.000000844 -0.000001000 -0.000000148 11 6 0.000000537 0.000001632 0.000000191 12 6 -0.000000617 0.000001824 0.000000087 13 6 -0.000000090 0.000001283 0.000000049 14 6 0.000000815 0.000000564 -0.000000278 15 6 -0.000000658 0.000000532 0.000000386 16 6 0.000000037 -0.000000866 -0.000000152 17 6 -0.000000165 -0.000000626 0.000000035 18 6 -0.000001157 -0.000001423 -0.000000058 19 6 -0.000001258 -0.000000449 0.000000027 20 6 -0.000000638 0.000000376 -0.000000584 21 6 -0.000000017 0.000000350 -0.000000012 22 6 0.000000369 -0.000000064 0.000000117 23 6 0.000001283 -0.000000492 0.000000203 24 6 0.000000402 -0.000000254 -0.000000051 25 6 0.000000237 -0.000000384 0.000000043 26 6 0.000000650 -0.000000625 0.000000145 27 6 0.000000442 -0.000000630 -0.000000005 28 6 -0.000000331 -0.000000636 0.000000006 29 6 -0.000000912 -0.000000820 0.000000194 30 6 -0.000000537 -0.000000475 -0.000000086 31 6 -0.000000542 -0.000001066 -0.000000024 32 1 0.000000951 0.000000812 0.000000008 33 1 -0.000000628 0.000001906 -0.000000199 34 1 0.000000465 -0.000000912 0.000000161 35 1 -0.000001553 -0.000001278 -0.000000070 36 1 -0.000000294 0.000000787 -0.000000133 37 1 0.000001475 -0.000000865 0.000000122 38 1 0.000001178 -0.000000893 0.000000069 39 1 0.000000692 -0.000001053 0.000000107 40 1 -0.000001338 -0.000000409 -0.000000092 41 1 -0.000000805 -0.000000183 -0.000000134 42 1 -0.000000346 0.000001670 -0.000000127 43 1 0.000000643 0.000001640 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001917 RMS 0.000000729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000578 RMS 0.000000119 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 26 76 97 DE= 4.09D-11 DEPred=-2.90D-11 R=-1.41D+00 Trust test=-1.41D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00204 0.00220 0.00313 0.00798 0.01018 Eigenvalues --- 0.01268 0.01541 0.01561 0.01649 0.01814 Eigenvalues --- 0.01924 0.01940 0.01997 0.02015 0.02102 Eigenvalues --- 0.02126 0.02152 0.02157 0.02171 0.02200 Eigenvalues --- 0.02209 0.02227 0.02243 0.02303 0.02362 Eigenvalues --- 0.02484 0.02533 0.02598 0.02616 0.02700 Eigenvalues --- 0.03120 0.03498 0.04282 0.05214 0.05508 Eigenvalues --- 0.05717 0.05866 0.06420 0.06962 0.07175 Eigenvalues --- 0.07981 0.08093 0.09252 0.10500 0.12304 Eigenvalues --- 0.12806 0.14287 0.15613 0.15833 0.15919 Eigenvalues --- 0.15982 0.15997 0.16003 0.16006 0.16148 Eigenvalues --- 0.16343 0.17236 0.18373 0.19841 0.21025 Eigenvalues --- 0.22001 0.22498 0.22849 0.23048 0.23759 Eigenvalues --- 0.23949 0.24361 0.24562 0.24921 0.25017 Eigenvalues --- 0.25613 0.25906 0.26360 0.26769 0.27655 Eigenvalues --- 0.28697 0.30013 0.30641 0.31238 0.32505 Eigenvalues --- 0.33197 0.33551 0.34368 0.34663 0.34969 Eigenvalues --- 0.35008 0.35192 0.35272 0.35337 0.35416 Eigenvalues --- 0.35429 0.35512 0.35589 0.35831 0.35884 Eigenvalues --- 0.36057 0.36462 0.36754 0.39898 0.42216 Eigenvalues --- 0.42386 0.42611 0.44321 0.45842 0.46407 Eigenvalues --- 0.46566 0.47673 0.48208 0.48968 0.50130 Eigenvalues --- 0.50543 0.51094 0.52112 0.52892 0.53693 Eigenvalues --- 0.54099 0.56851 0.57892 0.58708 0.60721 Eigenvalues --- 0.64661 0.68121 1.28522 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.60446755D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41632 0.58368 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 -0.00000 -0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 -0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 -0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 -0.00000 0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 0.00000 0.00000 2.74497 R13 2.45874 -0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 -0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 -0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 0.00000 -0.00000 0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95665 0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 0.00000 -0.00000 0.00000 -0.00000 2.78150 R23 2.80238 0.00000 -0.00000 0.00000 -0.00000 2.80238 R24 2.78317 -0.00000 -0.00000 0.00000 -0.00000 2.78317 R25 2.98858 -0.00000 -0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 0.00000 0.00000 -0.00000 0.00000 2.54340 R27 2.04470 0.00000 0.00000 -0.00000 0.00000 2.04470 R28 2.74416 -0.00000 -0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 -0.00000 0.00000 2.54469 R30 2.05629 0.00000 0.00000 -0.00000 0.00000 2.05629 R31 2.51805 -0.00000 0.00000 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D109 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00191 0.00000 0.00000 -0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.815969D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675903 5.266879 7.282221 2 9 0 -1.112107 8.030582 3.892151 3 9 0 3.895914 9.710002 3.958762 4 8 0 3.114753 5.646233 4.846714 5 1 0 3.306552 5.419899 3.914997 6 7 0 5.274127 7.430746 0.935012 7 7 0 4.410514 6.014529 2.459442 8 7 0 4.980450 7.078960 3.073804 9 7 0 2.050506 7.512682 8.466844 10 7 0 -0.484093 9.387362 15.401949 11 6 0 4.610264 6.276187 1.179781 12 6 0 5.484057 7.909622 2.148450 13 6 0 4.949453 7.185159 4.522159 14 6 0 3.544674 6.939812 5.041689 15 6 0 2.434300 8.036708 4.932836 16 6 0 1.071786 7.565190 4.585885 17 6 0 0.122043 8.444038 4.215633 18 6 0 0.362427 9.864332 4.399252 19 6 0 1.650011 10.255194 4.347579 20 6 0 2.671514 9.404771 4.441672 21 6 0 3.085474 7.562567 6.293817 22 6 0 2.306281 6.890302 7.353244 23 6 0 1.026352 5.483230 8.854791 24 6 0 1.324860 6.728203 9.334689 25 6 0 0.937749 7.281970 10.646728 26 6 0 0.400388 6.469927 11.652748 27 6 0 0.030979 7.006644 12.875487 28 6 0 0.201149 8.375243 13.112452 29 6 0 0.743956 9.195420 12.117821 30 6 0 1.108024 8.648375 10.897423 31 6 0 -0.177860 8.935537 14.378884 32 1 0 4.264370 5.609176 0.403797 33 1 0 5.980252 8.834827 2.399927 34 1 0 0.846365 6.508829 4.649387 35 1 0 -0.458785 10.489119 4.744661 36 1 0 3.720673 8.340028 6.705879 37 1 0 0.459322 4.694702 9.327240 38 1 0 0.277563 5.404650 11.490595 39 1 0 -0.383030 6.371207 13.650059 40 1 0 0.876439 10.255190 12.304054 41 1 0 1.529319 9.276666 10.121843 42 1 0 5.323211 8.167815 4.797236 43 1 0 5.598900 6.417484 4.951406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186871 0.000000 3 F 5.976216 5.282534 0.000000 4 O 2.854101 4.945974 4.232363 0.000000 5 H 3.744413 5.132323 4.330618 0.977809 0.000000 6 N 7.610295 7.063176 4.029584 4.811319 4.098191 7 N 5.594307 6.051154 4.021106 2.741113 1.921186 8 N 5.649286 6.220493 2.980227 2.945631 2.502404 9 N 2.566571 5.585531 5.343833 4.209703 5.164949 10 N 9.358095 11.606495 12.257042 11.762684 12.730272 11 C 6.846090 6.571178 4.474832 4.009961 3.148698 12 C 6.916772 6.823819 3.006792 4.244663 3.749792 13 C 4.691893 6.152573 2.793240 2.416558 2.486748 14 C 3.363181 4.919027 2.995005 1.377024 1.906901 15 C 3.710354 3.695953 2.425912 2.486927 2.940154 16 C 3.594081 2.338214 3.601278 2.814986 3.169629 17 C 4.681109 1.341161 3.988828 4.145153 4.401920 18 C 5.583306 2.407081 3.564180 5.056470 5.353070 19 C 5.787580 3.575697 2.343607 4.861804 5.129458 20 C 5.116845 4.062777 1.351119 3.806196 4.069382 21 C 2.869497 4.858676 3.274259 2.401521 3.209157 22 C 1.742964 4.996477 4.690431 2.912736 3.870939 23 C 1.715139 5.974096 7.076093 4.522463 5.441037 24 C 2.543879 6.103788 6.663485 4.951394 5.917079 25 C 3.990660 7.098355 7.705515 6.407429 7.375278 26 C 4.709115 8.059166 9.050647 7.373490 8.331934 27 C 6.084174 9.113475 10.087311 8.707558 9.671479 28 C 6.769669 9.319732 9.961070 9.179271 10.147451 29 C 6.299602 8.512548 8.761842 8.431276 9.386575 30 C 4.982638 7.374584 7.552774 7.046340 8.000678 31 C 8.201104 10.567088 11.214917 10.607690 11.575568 32 H 7.357313 6.851155 5.439698 4.589391 3.644416 33 H 7.422565 7.292126 2.745973 4.936090 4.594110 34 H 3.026943 2.593213 4.474843 2.434871 2.788838 35 H 6.186105 2.682910 4.493112 6.019480 6.368917 36 H 3.735973 5.600766 3.074767 3.328689 4.060502 37 H 2.447358 6.567929 8.110731 5.294510 6.158328 38 H 4.436749 8.158619 9.399842 7.228358 8.158718 39 H 6.782928 9.924810 11.107571 9.500472 10.454159 40 H 7.123285 8.925431 8.891476 9.047898 9.983074 41 H 4.915620 6.880329 6.616050 6.597017 7.520515 42 H 5.281423 6.500102 2.262423 3.352329 3.520838 43 H 4.706006 6.982959 3.837470 2.603223 2.706322 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193103 6.625932 6.152850 0.000000 10 N 15.693238 14.242249 13.681123 7.618025 0.000000 11 C 1.354116 1.321324 2.090168 7.821928 15.424070 12 C 1.321297 2.200134 1.341604 7.202009 14.610194 13 C 3.610174 2.432207 1.452574 4.906292 12.358922 14 C 4.482948 2.876426 2.439956 3.780530 11.382287 15 C 4.941093 3.756634 3.294868 3.593204 10.951878 16 C 5.568359 4.251284 4.219060 4.002811 11.078282 17 C 6.191382 5.232371 5.174102 4.760167 11.242372 18 C 6.484451 5.913616 5.553490 4.992512 11.045517 19 C 5.723403 5.400804 4.775227 4.964888 11.291883 20 C 4.792394 4.295008 3.551288 4.490842 11.405518 21 C 5.790023 4.342186 3.767399 2.407425 9.951370 22 C 7.091818 5.398524 5.049789 1.301108 8.877114 23 C 9.195614 7.255020 7.183388 2.306094 7.771034 24 C 9.308322 7.569651 7.258447 1.376635 6.866956 25 C 10.636904 8.983214 8.586840 2.458322 5.391330 26 C 11.812975 10.040187 9.744032 3.736336 4.832209 27 C 13.047812 11.342777 10.980686 4.875520 3.509434 28 C 13.225628 11.695227 11.193593 5.074033 2.595330 29 C 12.193923 10.809533 10.208895 4.227093 3.511473 30 C 10.866861 9.436265 8.869485 2.843552 4.834428 31 C 14.585138 13.101853 12.564230 6.476292 1.159563 32 H 2.149398 2.100321 3.130810 8.575387 16.179220 33 H 2.148496 3.228266 2.129973 7.348364 14.530851 34 H 5.852486 4.212286 4.460737 4.126821 11.210426 35 H 7.532154 6.996732 6.633719 5.386127 10.714117 36 H 6.045075 4.890404 4.045900 2.564168 9.715894 37 H 10.054739 8.032466 8.076555 3.348605 7.733898 38 H 11.852892 9.950626 9.785848 4.090256 5.633898 39 H 13.957022 12.179293 11.879604 5.838731 3.489487 40 H 12.512884 11.286686 10.589092 4.860450 3.493011 41 H 10.091029 8.812219 8.149544 2.474328 5.652044 42 H 3.932233 3.306802 2.067198 4.960425 12.152037 43 H 4.154949 2.790075 2.084567 5.113596 12.451378 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060814 3.615601 1.517732 0.000000 15 C 4.681844 4.131582 2.686965 1.564595 0.000000 16 C 5.077785 5.052510 3.896766 2.591145 1.482953 17 C 5.836104 5.771486 4.998262 3.828768 2.454961 18 C 6.425255 5.926053 5.313556 4.369467 2.813820 19 C 5.884772 5.003778 4.510201 3.881146 2.424731 20 C 4.918000 3.924887 3.181534 2.682993 1.472790 21 C 5.489364 4.801845 2.599158 1.471908 1.581489 22 C 6.617939 6.182811 3.884370 2.622852 2.681233 23 C 8.507584 8.410323 6.087609 4.796178 4.887157 24 C 8.803449 8.386698 6.042096 4.837582 4.724337 25 C 10.204021 9.658343 7.322122 6.191089 5.954650 26 C 11.289093 10.874194 8.488276 7.335763 7.193665 27 C 12.581452 12.067342 9.695428 8.585971 8.361979 28 C 12.893214 12.179297 9.887154 8.853070 8.485735 29 C 11.962900 11.113514 8.911870 7.937470 7.471539 30 C 10.598373 9.810196 7.585615 6.568567 6.140802 31 C 14.290367 13.516410 11.247586 10.248092 9.841703 32 H 1.080138 3.134247 4.462508 4.878381 5.454746 33 H 3.148374 1.079562 2.878858 4.062269 4.430169 34 H 5.124376 5.452073 4.160401 2.760528 2.221777 35 H 7.493492 6.979362 6.341505 5.358497 3.797325 36 H 5.965616 4.905603 2.759032 2.181997 2.211434 37 H 9.279682 9.333740 7.032244 5.738106 5.863474 38 H 11.218055 10.984450 8.576471 7.390475 7.388061 39 H 13.433162 13.002940 10.602662 9.479146 9.311349 40 H 12.390455 11.395970 9.304430 8.417432 7.853882 41 H 9.922478 9.004652 6.886811 5.943947 5.411311 42 H 4.143975 2.666197 1.086726 2.175073 2.895061 43 H 3.901605 3.177456 1.093324 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640451 3.725287 4.037634 3.619204 2.644904 22 C 3.104470 4.126693 4.620551 4.559299 3.864349 23 C 4.749757 5.577271 6.283843 6.593600 6.128676 24 C 4.828637 5.531328 5.926224 6.116916 5.737518 25 C 6.068937 6.585951 6.784581 7.001903 6.783431 26 C 7.182683 7.699693 8.008535 8.321977 8.109928 27 C 8.373336 8.778807 8.951134 9.268201 9.157110 28 C 8.609097 8.897437 8.840999 9.080552 9.074418 29 C 7.713313 7.962156 7.756889 7.894347 7.917233 30 C 6.403914 6.757235 6.652871 6.765801 6.685309 31 C 9.967061 10.179547 10.037312 10.281522 10.348299 32 H 5.613238 6.302810 7.021052 6.631273 5.766123 33 H 5.521180 6.145578 6.051210 4.955985 3.929543 34 H 1.082010 2.111355 3.399435 3.843460 3.429401 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480137 4.377474 4.349925 3.676558 2.713125 37 H 5.576313 6.348213 7.142796 7.558693 7.137739 38 H 7.278307 7.885882 8.377536 8.742658 8.450993 39 H 9.257502 9.672648 9.916404 10.283712 10.164996 40 H 8.175843 8.322976 7.931134 7.993992 8.109412 41 H 5.812514 6.128377 5.869842 5.857833 5.795288 42 H 4.299121 5.240869 5.257941 4.248734 2.947538 43 H 4.684612 5.885936 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862025 3.587941 2.540542 1.475791 0.000000 26 C 6.092757 4.721745 3.032155 2.508934 1.400089 27 C 7.277181 5.973751 4.413338 3.780067 2.421859 28 C 7.448058 6.309129 5.212713 4.271646 2.796001 29 C 6.485981 5.518662 4.950502 3.764364 2.421356 30 C 5.126644 4.133745 3.767912 2.485200 1.399609 31 C 8.826251 7.727455 6.624512 5.707398 4.231768 32 H 6.316476 7.332818 9.050963 9.468568 10.898728 33 H 5.016051 6.466420 8.799978 8.614028 9.790195 34 H 2.971216 3.096404 4.332398 4.714778 6.047660 35 H 4.850398 5.234671 6.645128 6.196308 6.860795 36 H 1.085227 2.126332 4.476436 3.904938 4.939072 37 H 4.931834 3.482611 1.080050 2.210053 2.943450 38 H 6.288678 4.841543 2.741226 2.737983 2.161548 39 H 8.219742 6.866712 5.076362 4.654756 3.404988 40 H 6.946439 6.154465 5.889949 4.632262 3.404487 41 H 4.473649 3.736782 4.030949 2.675085 2.145756 42 H 2.759265 4.155367 6.491051 6.216733 7.364343 43 H 3.070926 4.102891 6.084196 6.130019 7.410152 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925190 13.244530 13.626108 12.746483 11.371695 33 H 11.060847 12.184968 12.180618 11.044741 9.796979 34 H 7.017654 8.281388 8.690413 7.937617 6.609393 35 H 8.038268 8.858771 8.655860 7.581802 6.610575 36 H 6.244444 7.311348 7.309751 6.235516 4.948742 37 H 2.926240 4.256596 5.285912 5.303284 4.303234 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405000 3.871143 40 H 3.870277 3.405054 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609010 9.726981 9.768386 8.695775 7.430411 43 H 8.481465 9.702572 9.978537 9.090925 7.778171 31 32 33 34 35 31 C 0.000000 32 H 15.036660 0.000000 33 H 13.469518 4.163366 0.000000 34 H 10.079735 5.524236 6.068537 0.000000 35 H 9.762724 8.060096 7.049515 4.189893 0.000000 36 H 8.627178 6.889804 4.887919 3.980464 5.092429 37 H 6.626446 9.743844 9.777984 5.032213 7.444342 38 H 4.584407 11.783614 11.266189 6.953047 8.479485 39 H 2.673774 14.058538 13.157745 9.085287 9.811679 40 H 2.675435 13.216643 11.232011 8.522326 7.679972 41 H 4.599264 10.741108 8.923789 6.170504 5.859751 42 H 11.075159 5.193273 2.573655 4.776635 6.230785 43 H 11.339704 4.807815 3.535395 4.762998 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585207 2.284112 0.000000 39 H 8.302907 4.712430 2.456400 0.000000 40 H 6.564836 6.320953 4.954605 4.299223 0.000000 41 H 4.165108 4.771863 4.293353 4.954500 2.479074 42 H 2.498140 7.499391 8.825797 10.684636 8.971245 43 H 3.209687 6.966431 8.491375 10.557092 9.544164 41 42 43 41 H 0.000000 42 H 6.631335 0.000000 43 H 7.174247 1.778603 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): 0.3240866 0.0641932 0.0618321 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 2862.2128004007 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 = 2862.1787081886 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000023 -0.000011 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3194. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3272 1785. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3194. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1679 205. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001141 -0.000000267 0.000000081 2 9 -0.000000276 -0.000001783 -0.000000005 3 9 -0.000001004 0.000000829 -0.000000120 4 8 0.000000983 0.000000444 0.000000137 5 1 0.000001093 0.000000437 0.000000027 6 7 -0.000000030 0.000001419 0.000000005 7 7 0.000000829 0.000000924 -0.000000101 8 7 0.000000149 0.000001496 0.000000133 9 7 0.000000101 -0.000000090 -0.000000029 10 7 -0.000000767 -0.000001123 -0.000000061 11 6 0.000000678 0.000000878 0.000000047 12 6 -0.000000175 0.000001442 -0.000000124 13 6 0.000000077 0.000001335 -0.000000033 14 6 0.000000230 0.000000687 0.000000005 15 6 -0.000000197 0.000000075 0.000000011 16 6 -0.000000015 -0.000000591 0.000000030 17 6 -0.000000430 -0.000001203 0.000000004 18 6 -0.000001113 -0.000000975 -0.000000042 19 6 -0.000001433 -0.000000350 -0.000000164 20 6 -0.000001141 0.000000093 -0.000000003 21 6 -0.000000002 0.000000386 -0.000000012 22 6 0.000000332 0.000000229 0.000000049 23 6 0.000001142 -0.000000485 0.000000056 24 6 0.000000426 -0.000000319 0.000000077 25 6 0.000000186 -0.000000496 0.000000026 26 6 0.000000630 -0.000000686 -0.000000030 27 6 0.000000376 -0.000000950 0.000000027 28 6 -0.000000293 -0.000000804 -0.000000082 29 6 -0.000000698 -0.000000501 -0.000000130 30 6 -0.000000498 -0.000000453 -0.000000044 31 6 -0.000000691 -0.000000762 0.000000219 32 1 0.000000980 0.000000814 0.000000029 33 1 -0.000000706 0.000001809 -0.000000078 34 1 0.000000521 -0.000000769 0.000000048 35 1 -0.000001506 -0.000001409 -0.000000080 36 1 -0.000000397 0.000000800 -0.000000059 37 1 0.000001503 -0.000000795 0.000000141 38 1 0.000001134 -0.000000796 0.000000104 39 1 0.000000680 -0.000001064 0.000000112 40 1 -0.000001278 -0.000000433 -0.000000052 41 1 -0.000000823 -0.000000200 -0.000000063 42 1 -0.000000311 0.000001548 -0.000000048 43 1 0.000000593 0.000001658 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001809 RMS 0.000000701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000540 RMS 0.000000085 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 22 26 76 98 DE= -8.64D-12 DEPred=-2.82D-11 R= 3.07D-01 Trust test= 3.07D-01 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00058 0.00290 0.00356 0.00685 0.00888 Eigenvalues --- 0.01315 0.01548 0.01625 0.01649 0.01813 Eigenvalues --- 0.01883 0.01928 0.01992 0.02035 0.02103 Eigenvalues --- 0.02131 0.02153 0.02165 0.02187 0.02203 Eigenvalues --- 0.02210 0.02226 0.02236 0.02286 0.02382 Eigenvalues --- 0.02484 0.02524 0.02581 0.02613 0.02691 Eigenvalues --- 0.03282 0.03635 0.04415 0.05233 0.05268 Eigenvalues --- 0.05784 0.06029 0.06518 0.07015 0.07310 Eigenvalues --- 0.07736 0.08135 0.09244 0.10625 0.12300 Eigenvalues --- 0.12988 0.14679 0.15736 0.15825 0.15927 Eigenvalues --- 0.15978 0.15998 0.16002 0.16006 0.16151 Eigenvalues --- 0.16383 0.17389 0.18282 0.19987 0.21224 Eigenvalues --- 0.22013 0.22560 0.22909 0.23050 0.23886 Eigenvalues --- 0.23995 0.24420 0.24602 0.24935 0.25008 Eigenvalues --- 0.25703 0.25896 0.26331 0.27080 0.28023 Eigenvalues --- 0.29504 0.29957 0.30994 0.31324 0.32530 Eigenvalues --- 0.33240 0.34179 0.34372 0.34653 0.34986 Eigenvalues --- 0.34994 0.35213 0.35257 0.35310 0.35417 Eigenvalues --- 0.35426 0.35497 0.35600 0.35848 0.35953 Eigenvalues --- 0.36068 0.36479 0.36579 0.40153 0.42013 Eigenvalues --- 0.42513 0.42683 0.44916 0.45836 0.46131 Eigenvalues --- 0.46610 0.47827 0.48294 0.49181 0.50278 Eigenvalues --- 0.50887 0.51056 0.52153 0.52911 0.53463 Eigenvalues --- 0.54159 0.56819 0.58178 0.58612 0.60698 Eigenvalues --- 0.64575 0.67624 1.28459 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.47022019D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53294 0.46706 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29372 R2 3.24114 -0.00000 -0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 0.00000 -0.00000 0.00000 -0.00000 2.53443 R4 2.55325 0.00000 0.00000 -0.00000 0.00000 2.55325 R5 1.84779 0.00000 -0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 -0.00000 0.00000 2.55891 R8 2.49689 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 0.00000 -0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 -0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 -0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 0.00000 2.86810 R19 2.05362 0.00000 -0.00000 0.00000 -0.00000 2.05362 R20 2.06608 0.00000 -0.00000 0.00000 0.00000 2.06608 R21 2.95666 -0.00000 -0.00000 0.00000 -0.00000 2.95666 R22 2.78150 -0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80238 -0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 -0.00000 0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 0.00000 0.00000 -0.00000 0.00000 2.98858 R26 2.54340 -0.00000 -0.00000 0.00000 -0.00000 2.54340 R27 2.04470 0.00000 -0.00000 0.00000 0.00000 2.04470 R28 2.74416 0.00000 0.00000 -0.00000 0.00000 2.74416 R29 2.54469 -0.00000 -0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 0.00000 -0.00000 0.00000 0.00000 2.05629 R31 2.51805 -0.00000 -0.00000 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-0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 -0.00000 0.00000 0.00000 0.00191 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 0.000017 0.000004 NO Predicted change in Energy=-2.129963D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675888 5.266890 7.282214 2 9 0 -1.112113 8.030586 3.892130 3 9 0 3.895908 9.710007 3.958753 4 8 0 3.114747 5.646240 4.846715 5 1 0 3.306558 5.419899 3.915003 6 7 0 5.274142 7.430728 0.935019 7 7 0 4.410538 6.014513 2.459456 8 7 0 4.980456 7.078957 3.073812 9 7 0 2.050493 7.512690 8.466841 10 7 0 -0.484061 9.387342 15.401970 11 6 0 4.610293 6.276163 1.179794 12 6 0 5.484059 7.909617 2.148454 13 6 0 4.949447 7.185167 4.522166 14 6 0 3.544665 6.939820 5.041688 15 6 0 2.434291 8.036715 4.932827 16 6 0 1.071778 7.565196 4.585872 17 6 0 0.122036 8.444043 4.215616 18 6 0 0.362419 9.864337 4.399231 19 6 0 1.650003 10.255199 4.347561 20 6 0 2.671506 9.404777 4.441660 21 6 0 3.085460 7.562578 6.293813 22 6 0 2.306266 6.890313 7.353239 23 6 0 1.026341 5.483237 8.854786 24 6 0 1.324850 6.728208 9.334686 25 6 0 0.937746 7.281971 10.646729 26 6 0 0.400387 6.469925 11.652748 27 6 0 0.030986 7.006637 12.875491 28 6 0 0.201163 8.375234 13.112463 29 6 0 0.743967 9.195414 12.117833 30 6 0 1.108027 8.648375 10.897430 31 6 0 -0.177837 8.935522 14.378900 32 1 0 4.264413 5.609140 0.403812 33 1 0 5.980241 8.834830 2.399926 34 1 0 0.846357 6.508835 4.649376 35 1 0 -0.458793 10.489126 4.744637 36 1 0 3.720655 8.340041 6.705876 37 1 0 0.459314 4.694707 9.327236 38 1 0 0.277557 5.404649 11.490590 39 1 0 -0.383021 6.371198 13.650062 40 1 0 0.876455 10.255183 12.304071 41 1 0 1.529320 9.276667 10.121851 42 1 0 5.323201 8.167825 4.797239 43 1 0 5.598892 6.417496 4.951423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186872 0.000000 3 F 5.976217 5.282533 0.000000 4 O 2.854098 4.945976 4.232362 0.000000 5 H 3.744410 5.132334 4.330620 0.977809 0.000000 6 N 7.610290 7.063185 4.029592 4.811315 4.098185 7 N 5.594305 6.051179 4.021121 2.741114 1.921186 8 N 5.649283 6.220501 2.980233 2.945629 2.502401 9 N 2.566571 5.585542 5.343839 4.209700 5.164949 10 N 9.358095 11.606536 12.257058 11.762681 12.730272 11 C 6.846086 6.571202 4.474846 4.009959 3.148695 12 C 6.916767 6.823820 3.006794 4.244659 3.749787 13 C 4.691891 6.152576 2.793241 2.416558 2.486746 14 C 3.363180 4.919028 2.995005 1.377024 1.906902 15 C 3.710354 3.695953 2.425912 2.486926 2.940160 16 C 3.594081 2.338214 3.601277 2.814987 3.169638 17 C 4.681109 1.341161 3.988828 4.145154 4.401930 18 C 5.583307 2.407081 3.564180 5.056470 5.353079 19 C 5.787580 3.575696 2.343607 4.861803 5.129465 20 C 5.116846 4.062777 1.351119 3.806196 4.069387 21 C 2.869497 4.858675 3.274260 2.401520 3.209158 22 C 1.742964 4.996480 4.690433 2.912734 3.870939 23 C 1.715139 5.974106 7.076096 4.522460 5.441035 24 C 2.543879 6.103802 6.663491 4.951391 5.917078 25 C 3.990660 7.098377 7.705524 6.407426 7.375277 26 C 4.709114 8.059188 9.050655 7.373485 8.331931 27 C 6.084174 9.113503 10.087321 8.707554 9.671477 28 C 6.769669 9.319765 9.961082 9.179268 10.147451 29 C 6.299603 8.512582 8.761856 8.431275 9.386576 30 C 4.982639 7.374613 7.552786 7.046338 8.000680 31 C 8.201105 10.567126 11.214931 10.607688 11.575568 32 H 7.357310 6.851188 5.439716 4.589389 3.644414 33 H 7.422559 7.292117 2.745965 4.936086 4.594104 34 H 3.026943 2.593213 4.474843 2.434872 2.788848 35 H 6.186106 2.682911 4.493112 6.019481 6.368926 36 H 3.735973 5.600766 3.074769 3.328689 4.060502 37 H 2.447358 6.567941 8.110734 5.294507 6.158325 38 H 4.436748 8.158635 9.399847 7.228353 8.158713 39 H 6.782927 9.924837 11.107581 9.500466 10.454155 40 H 7.123286 8.925469 8.891493 9.047898 9.983078 41 H 4.915622 6.880357 6.616064 6.597017 7.520519 42 H 5.281422 6.500102 2.262421 3.352329 3.520836 43 H 4.706001 6.982961 3.837470 2.603225 2.706320 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193105 6.625935 6.152850 0.000000 10 N 15.693245 14.242253 13.681121 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821932 15.424078 12 C 1.321297 2.200134 1.341604 7.202009 14.610196 13 C 3.610174 2.432207 1.452574 4.906288 12.358913 14 C 4.482947 2.876431 2.439957 3.780529 11.382286 15 C 4.941097 3.756650 3.294873 3.593210 10.951892 16 C 5.568364 4.251304 4.219066 4.002819 11.078305 17 C 6.191391 5.232395 5.174111 4.760177 11.242406 18 C 6.484462 5.913641 5.553499 4.992523 11.045557 19 C 5.723414 5.400826 4.775235 4.964898 11.291916 20 C 4.792402 4.295027 3.551295 4.490850 11.405539 21 C 5.790025 4.342192 3.767400 2.407425 9.951371 22 C 7.091818 5.398527 5.049789 1.301108 8.877114 23 C 9.195610 7.255019 7.183384 2.306094 7.771034 24 C 9.308322 7.569652 7.258445 1.376635 6.866956 25 C 10.636906 8.983216 8.586838 2.458322 5.391330 26 C 11.812973 10.040185 9.744028 3.736337 4.832209 27 C 13.047813 11.342776 10.980683 4.875520 3.509434 28 C 13.225633 11.695230 11.193591 5.074033 2.595330 29 C 12.193930 10.809539 10.208896 4.227093 3.511474 30 C 10.866868 9.436271 8.869486 2.843552 4.834429 31 C 14.585144 13.101856 12.564229 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575393 16.179232 33 H 2.148496 3.228267 2.129973 7.348362 14.530851 34 H 5.852488 4.212302 4.460741 4.126827 11.210446 35 H 7.532166 6.996756 6.633728 5.386139 10.714165 36 H 6.045077 4.890409 4.045901 2.564166 9.715891 37 H 10.054734 8.032463 8.076551 3.348605 7.733898 38 H 11.852887 9.950620 9.785842 4.090256 5.633898 39 H 13.957021 12.179290 11.879599 5.838731 3.489486 40 H 12.512895 11.286695 10.589094 4.860450 3.493012 41 H 10.091039 8.812229 8.149548 2.474328 5.652045 42 H 3.932234 3.306802 2.067198 4.960423 12.152030 43 H 4.154949 2.790069 2.084566 5.113585 12.451355 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538730 0.000000 14 C 4.060817 3.615599 1.517732 0.000000 15 C 4.681857 4.131582 2.686966 1.564595 0.000000 16 C 5.077801 5.052510 3.896768 2.591145 1.482953 17 C 5.836126 5.771487 4.998264 3.828769 2.454961 18 C 6.425279 5.926055 5.313558 4.369467 2.813820 19 C 5.884794 5.003780 4.510202 3.881146 2.424730 20 C 4.918017 3.924888 3.181535 2.682993 1.472790 21 C 5.489369 4.801845 2.599157 1.471908 1.581489 22 C 6.617941 6.182809 3.884368 2.622851 2.681235 23 C 8.507582 8.410319 6.087604 4.796176 4.887161 24 C 8.803451 8.386697 6.042091 4.837581 4.724343 25 C 10.204024 9.658342 7.322116 6.191088 5.954659 26 C 11.289093 10.874191 8.488269 7.335761 7.193673 27 C 12.581454 12.067340 9.695420 8.585969 8.361988 28 C 12.893220 12.179297 9.887146 8.853069 8.485747 29 C 11.962910 11.113517 8.911864 7.937471 7.471552 30 C 10.598382 9.810199 7.585610 6.568567 6.140814 31 C 14.290374 13.516411 11.247577 10.248091 9.841716 32 H 1.080138 3.134247 4.462507 4.878385 5.454763 33 H 3.148375 1.079562 2.878859 4.062265 4.430162 34 H 5.124387 5.452071 4.160403 2.760529 2.221778 35 H 7.493517 6.979364 6.341506 5.358497 3.797325 36 H 5.965621 4.905604 2.759031 2.181997 2.211434 37 H 9.279679 9.333735 7.032238 5.738104 5.863478 38 H 11.218050 10.984445 8.576463 7.390472 7.388066 39 H 13.433161 13.002936 10.602653 9.479143 9.311358 40 H 12.390468 11.395975 9.304424 8.417433 7.853897 41 H 9.922490 9.004657 6.886807 5.943949 5.411324 42 H 4.143976 2.666198 1.086726 2.175073 2.895060 43 H 3.901601 3.177459 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761748 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640451 3.725287 4.037633 3.619204 2.644905 22 C 3.104472 4.126696 4.620554 4.559302 3.864352 23 C 4.749763 5.577280 6.283853 6.593607 6.128681 24 C 4.828647 5.531341 5.926238 6.116928 5.737526 25 C 6.068951 6.585971 6.784603 7.001921 6.783443 26 C 7.182696 7.699711 8.008556 8.321994 8.109940 27 C 8.373352 8.778831 8.951161 9.268223 9.157124 28 C 8.609117 8.897466 8.841032 9.080579 9.074435 29 C 7.713333 7.962186 7.756923 7.894376 7.917252 30 C 6.403933 6.757261 6.652900 6.765826 6.685325 31 C 9.967083 10.179579 10.037349 10.281552 10.348319 32 H 5.613261 6.302841 7.021085 6.631301 5.766144 33 H 5.521172 6.145569 6.051201 4.955976 3.929535 34 H 1.082010 2.111355 3.399436 3.843460 3.429401 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480137 4.377473 4.349924 3.676558 2.713125 37 H 5.576320 6.348223 7.142807 7.558702 7.137745 38 H 7.278316 7.885896 8.377553 8.742671 8.451001 39 H 9.257517 9.672670 9.916430 10.283733 10.165009 40 H 8.175866 8.323010 7.931172 7.994024 8.109433 41 H 5.812533 6.128404 5.869872 5.857859 5.795306 42 H 4.299120 5.240868 5.257939 4.248732 2.947537 43 H 4.684614 5.885938 6.293352 5.539525 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092757 4.721745 3.032154 2.508934 1.400089 27 C 7.277182 5.973751 4.413338 3.780067 2.421860 28 C 7.448058 6.309130 5.212713 4.271646 2.796002 29 C 6.485982 5.518662 4.950502 3.764364 2.421356 30 C 5.126645 4.133745 3.767913 2.485200 1.399609 31 C 8.826252 7.727456 6.624512 5.707398 4.231768 32 H 6.316483 7.332821 9.050962 9.468572 10.898734 33 H 5.016048 6.466417 8.799973 8.614025 9.790193 34 H 2.971216 3.096406 4.332404 4.714787 6.047672 35 H 4.850397 5.234674 6.645140 6.196324 6.860820 36 H 1.085227 2.126332 4.476436 3.904937 4.939071 37 H 4.931834 3.482612 1.080050 2.210053 2.943450 38 H 6.288678 4.841542 2.741225 2.737983 2.161548 39 H 8.219742 6.866712 5.076362 4.654756 3.404988 40 H 6.946440 6.154466 5.889950 4.632262 3.404487 41 H 4.473651 3.736783 4.030950 2.675085 2.145756 42 H 2.759265 4.155366 6.491048 6.216730 7.364338 43 H 3.070923 4.102885 6.084185 6.130007 7.410136 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925191 13.244534 13.626118 12.746497 11.371707 33 H 11.060843 12.184965 12.180617 11.044741 9.796979 34 H 7.017665 8.281401 8.690430 7.937635 6.609409 35 H 8.038294 8.858804 8.655900 7.581843 6.610609 36 H 6.244442 7.311346 7.309749 6.235513 4.948739 37 H 2.926239 4.256595 5.285912 5.303285 4.303235 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609005 9.726975 9.768380 8.695770 7.430407 43 H 8.481448 9.702552 9.978517 9.090906 7.778155 31 32 33 34 35 31 C 0.000000 32 H 15.036671 0.000000 33 H 13.469517 4.163366 0.000000 34 H 10.079753 5.524252 6.068529 0.000000 35 H 9.762769 8.060129 7.049506 4.189893 0.000000 36 H 8.627175 6.889811 4.887918 3.980464 5.092427 37 H 6.626446 9.743842 9.777979 5.032220 7.444355 38 H 4.584407 11.783610 11.266184 6.953055 8.479505 39 H 2.673774 14.058539 13.157741 9.085300 9.811711 40 H 2.675435 13.216661 11.232013 8.522346 7.680017 41 H 4.599264 10.741125 8.923791 6.170520 5.859786 42 H 11.075153 5.193275 2.573656 4.776635 6.230783 43 H 11.339682 4.807810 3.535402 4.763000 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585206 2.284109 0.000000 39 H 8.302905 4.712428 2.456400 0.000000 40 H 6.564833 6.320953 4.954605 4.299223 0.000000 41 H 4.165106 4.771864 4.293353 4.954500 2.479074 42 H 2.498140 7.499388 8.825792 10.684630 8.971239 43 H 3.209682 6.966420 8.491359 10.557072 9.544144 41 42 43 41 H 0.000000 42 H 6.631331 0.000000 43 H 7.174232 1.778603 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): 0.3240855 0.0641931 0.0618320 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 2862.2117453064 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 = 2862.1776531286 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000020 0.000011 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1441. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2629 645. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1441. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1947 1826. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001207 -0.000000272 0.000000089 2 9 -0.000000296 -0.000001805 0.000000041 3 9 -0.000001125 0.000000749 -0.000000118 4 8 0.000000979 0.000000354 0.000000021 5 1 0.000001040 0.000000491 0.000000079 6 7 0.000000014 0.000001376 -0.000000141 7 7 0.000000649 0.000001067 0.000000142 8 7 0.000000167 0.000001150 -0.000000125 9 7 0.000000002 0.000000038 0.000000024 10 7 -0.000000905 -0.000000968 -0.000000049 11 6 0.000000553 0.000001225 0.000000026 12 6 -0.000000072 0.000001406 0.000000019 13 6 0.000000239 0.000001294 0.000000050 14 6 0.000000398 0.000000722 -0.000000046 15 6 -0.000000329 -0.000000008 -0.000000047 16 6 0.000000066 -0.000000711 -0.000000012 17 6 -0.000000456 -0.000000971 0.000000011 18 6 -0.000001280 -0.000001178 -0.000000075 19 6 -0.000001414 -0.000000182 -0.000000093 20 6 -0.000000867 0.000000135 -0.000000008 21 6 0.000000015 0.000000438 -0.000000017 22 6 0.000000380 0.000000061 0.000000070 23 6 0.000001125 -0.000000537 0.000000113 24 6 0.000000479 -0.000000317 0.000000019 25 6 0.000000238 -0.000000477 0.000000027 26 6 0.000000641 -0.000000764 0.000000109 27 6 0.000000367 -0.000000866 0.000000038 28 6 -0.000000377 -0.000000702 0.000000029 29 6 -0.000000816 -0.000000544 -0.000000002 30 6 -0.000000473 -0.000000362 -0.000000018 31 6 -0.000000517 -0.000001014 -0.000000115 32 1 0.000000877 0.000000879 0.000000065 33 1 -0.000000671 0.000001762 -0.000000105 34 1 0.000000525 -0.000000738 0.000000080 35 1 -0.000001470 -0.000001449 -0.000000049 36 1 -0.000000356 0.000000771 -0.000000060 37 1 0.000001498 -0.000000768 0.000000094 38 1 0.000001178 -0.000000776 0.000000111 39 1 0.000000694 -0.000001046 0.000000054 40 1 -0.000001327 -0.000000469 -0.000000112 41 1 -0.000000833 -0.000000211 -0.000000052 42 1 -0.000000320 0.000001520 -0.000000081 43 1 0.000000569 0.000001696 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001805 RMS 0.000000699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000474 RMS 0.000000112 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 26 76 99 DE= -5.23D-11 DEPred=-2.13D-11 R= 2.46D+00 Trust test= 2.46D+00 RLast= 4.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00156 0.00210 0.00272 0.00623 0.00942 Eigenvalues --- 0.01292 0.01551 0.01620 0.01658 0.01820 Eigenvalues --- 0.01922 0.01950 0.02000 0.02022 0.02105 Eigenvalues --- 0.02112 0.02151 0.02157 0.02173 0.02200 Eigenvalues --- 0.02209 0.02226 0.02261 0.02282 0.02376 Eigenvalues --- 0.02479 0.02534 0.02586 0.02613 0.02894 Eigenvalues --- 0.03229 0.03794 0.04201 0.05133 0.05332 Eigenvalues --- 0.05731 0.05852 0.06408 0.06947 0.07245 Eigenvalues --- 0.07576 0.08044 0.09235 0.10380 0.12381 Eigenvalues --- 0.13146 0.14416 0.15612 0.15815 0.15921 Eigenvalues --- 0.15988 0.15997 0.16002 0.16007 0.16155 Eigenvalues --- 0.16302 0.17293 0.18537 0.19969 0.21095 Eigenvalues --- 0.22000 0.22635 0.22882 0.23124 0.23859 Eigenvalues --- 0.24107 0.24400 0.24569 0.24922 0.25010 Eigenvalues --- 0.25752 0.25902 0.26207 0.27047 0.27903 Eigenvalues --- 0.29371 0.29990 0.30885 0.31192 0.32573 Eigenvalues --- 0.33207 0.33782 0.34370 0.34653 0.34994 Eigenvalues --- 0.35029 0.35180 0.35252 0.35318 0.35415 Eigenvalues --- 0.35428 0.35501 0.35610 0.35850 0.35969 Eigenvalues --- 0.36062 0.36472 0.36550 0.40390 0.42139 Eigenvalues --- 0.42356 0.42612 0.44064 0.45835 0.46149 Eigenvalues --- 0.46570 0.47781 0.48230 0.49083 0.49945 Eigenvalues --- 0.50723 0.51030 0.52079 0.52937 0.53686 Eigenvalues --- 0.54076 0.56817 0.57897 0.58566 0.60669 Eigenvalues --- 0.64571 0.68059 1.28486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-2.72715918D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.56261705D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29373 R2 3.24114 0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 -0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 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2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 -0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 -0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86620 -0.00000 0.00000 -0.00000 -0.00000 1.86620 A3 1.79354 -0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 -0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 -0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A11 2.12359 -0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 -0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 -0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90440 0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 -0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 -0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 -0.00000 0.00000 0.00000 0.00000 2.01216 A23 2.00480 -0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11733 0.00000 0.00000 -0.00000 -0.00000 2.11733 A25 2.10779 0.00000 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3.13519 0.00000 0.00000 0.00000 0.00000 3.13519 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 0.00000 0.00000 0.00000 0.00000 3.12397 D100 -0.01126 0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13370 0.00000 0.00000 0.00000 0.00000 3.13371 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000298 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-6.797746D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.676011 5.266839 7.282254 2 9 0 -1.112118 8.030624 3.892280 3 9 0 3.895921 9.709993 3.958742 4 8 0 3.114755 5.646228 4.846703 5 1 0 3.306537 5.419898 3.914982 6 7 0 5.274088 7.430746 0.934977 7 7 0 4.410474 6.014534 2.459411 8 7 0 4.980435 7.078952 3.073772 9 7 0 2.050528 7.512675 8.466840 10 7 0 -0.484219 9.387399 15.401881 11 6 0 4.610211 6.276196 1.179749 12 6 0 5.484046 7.909610 2.148416 13 6 0 4.949460 7.185144 4.522128 14 6 0 3.544688 6.939803 5.041680 15 6 0 2.434323 8.036707 4.932856 16 6 0 1.071793 7.565205 4.585940 17 6 0 0.122047 8.444065 4.215727 18 6 0 0.362450 9.864355 4.399349 19 6 0 1.650036 10.255204 4.347638 20 6 0 2.671534 9.404772 4.441693 21 6 0 3.085518 7.562553 6.293821 22 6 0 2.306334 6.890285 7.353253 23 6 0 1.026443 5.483194 8.854816 24 6 0 1.324901 6.728187 9.334693 25 6 0 0.937758 7.281965 10.646717 26 6 0 0.400385 6.469928 11.652736 27 6 0 0.030943 7.006656 12.875461 28 6 0 0.201091 8.375260 13.112413 29 6 0 0.743908 9.195431 12.117783 30 6 0 1.108011 8.648376 10.897400 31 6 0 -0.177955 8.935565 14.378829 32 1 0 4.264294 5.609196 0.403764 33 1 0 5.980259 8.834806 2.399892 34 1 0 0.846365 6.508845 4.649444 35 1 0 -0.458744 10.489147 4.744791 36 1 0 3.720730 8.340006 6.705878 37 1 0 0.459437 4.694654 9.327274 38 1 0 0.277574 5.404648 11.490594 39 1 0 -0.383076 6.371224 13.650031 40 1 0 0.876374 10.255206 12.304005 41 1 0 1.529314 9.276661 10.121821 42 1 0 5.323230 8.167795 4.797205 43 1 0 5.598908 6.417462 4.951361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186915 0.000000 3 F 5.976231 5.282532 0.000000 4 O 2.854089 4.945981 4.232361 0.000000 5 H 3.744404 5.132340 4.330612 0.977809 0.000000 6 N 7.610293 7.063223 4.029574 4.811322 4.098194 7 N 5.594296 6.051178 4.021091 2.741113 1.921186 8 N 5.649273 6.220517 2.980221 2.945632 2.502405 9 N 2.566571 5.585445 5.343840 4.209702 5.164947 10 N 9.358095 11.606291 12.257043 11.762684 12.730268 11 C 6.846086 6.571217 4.474816 4.009963 3.148700 12 C 6.916766 6.823861 3.006792 4.244666 3.749796 13 C 4.691871 6.152583 2.793244 2.416558 2.486748 14 C 3.363173 4.919029 2.995007 1.377024 1.906902 15 C 3.710374 3.695954 2.425912 2.486927 2.940156 16 C 3.594116 2.338214 3.601276 2.814989 3.169638 17 C 4.681149 1.341161 3.988827 4.145157 4.401933 18 C 5.583344 2.407081 3.564180 5.056472 5.353079 19 C 5.787610 3.575696 2.343607 4.861804 5.129462 20 C 5.116868 4.062777 1.351119 3.806196 4.069382 21 C 2.869496 4.858666 3.274270 2.401522 3.209158 22 C 1.742964 4.996451 4.690441 2.912733 3.870937 23 C 1.715138 5.974077 7.076105 4.522454 5.441028 24 C 2.543880 6.103709 6.663494 4.951390 5.917074 25 C 3.990660 7.098232 7.705521 6.407427 7.375274 26 C 4.709115 8.059040 9.050654 7.373491 8.331934 27 C 6.084174 9.113321 10.087316 8.707560 9.671478 28 C 6.769670 9.319557 9.961072 9.179271 10.147447 29 C 6.299603 8.512374 8.761843 8.431273 9.386568 30 C 4.982639 7.374435 7.552777 7.046335 8.000671 31 C 8.201105 10.566895 11.214919 10.607690 11.575564 32 H 7.357311 6.851194 5.439678 4.589392 3.644418 33 H 7.422560 7.292170 2.745985 4.936094 4.594114 34 H 3.026975 2.593215 4.474841 2.434875 2.788851 35 H 6.186146 2.682910 4.493112 6.019481 6.368926 36 H 3.735965 5.600756 3.074787 3.328690 4.060503 37 H 2.447357 6.567925 8.110744 5.294499 6.158316 38 H 4.436750 8.158515 9.399852 7.228364 8.158722 39 H 6.782927 9.924657 11.107577 9.500475 10.454159 40 H 7.123286 8.925244 8.891475 9.047893 9.983066 41 H 4.915622 6.880185 6.616052 6.597010 7.520505 42 H 5.281403 6.500108 2.262433 3.352329 3.520839 43 H 4.705966 6.982966 3.837476 2.603223 2.706322 6 7 8 9 10 6 N 0.000000 7 N 2.252861 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193107 6.625932 6.152857 0.000000 10 N 15.693243 14.242252 13.681141 7.618026 0.000000 11 C 1.354117 1.321324 2.090169 7.821928 15.424066 12 C 1.321297 2.200134 1.341603 7.202020 14.610215 13 C 3.610174 2.432208 1.452575 4.906306 12.358956 14 C 4.482951 2.876425 2.439958 3.780532 11.382292 15 C 4.941102 3.756633 3.294871 3.593181 10.951837 16 C 5.568384 4.251294 4.219073 4.002757 11.078182 17 C 6.191418 5.232387 5.174121 4.760093 11.242218 18 C 6.484482 5.913627 5.553504 4.992443 11.045363 19 C 5.723423 5.400806 4.775235 4.964845 11.291785 20 C 4.792402 4.295005 3.551291 4.490822 11.405472 21 C 5.790028 4.342185 3.767399 2.407426 9.951373 22 C 7.091821 5.398522 5.049789 1.301108 8.877115 23 C 9.195612 7.255011 7.183381 2.306094 7.771034 24 C 9.308324 7.569648 7.258450 1.376636 6.866956 25 C 10.636907 8.983214 8.586848 2.458323 5.391331 26 C 11.812981 10.040191 9.744044 3.736339 4.832209 27 C 13.047818 11.342781 10.980701 4.875522 3.509434 28 C 13.225632 11.695229 11.193608 5.074034 2.595330 29 C 12.193924 10.809531 10.208907 4.227092 3.511473 30 C 10.866861 9.436262 8.869493 2.843550 4.834429 31 C 14.585143 13.101856 12.564247 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575382 16.179205 33 H 2.148496 3.228266 2.129973 7.348379 14.530883 34 H 5.852512 4.212299 4.460751 4.126765 11.210326 35 H 7.532188 6.996743 6.633732 5.386045 10.713919 36 H 6.045079 4.890404 4.045901 2.564183 9.715919 37 H 10.054735 8.032454 8.076546 3.348605 7.733898 38 H 11.852901 9.950633 9.785862 4.090261 5.633897 39 H 13.957030 12.179299 11.879621 5.838734 3.489487 40 H 12.512883 11.286682 10.589103 4.860447 3.493012 41 H 10.091027 8.812212 8.149549 2.474323 5.652045 42 H 3.932233 3.306802 2.067198 4.960441 12.152079 43 H 4.154947 2.790079 2.084567 5.113618 12.451439 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480342 2.538729 0.000000 14 C 4.060815 3.615606 1.517732 0.000000 15 C 4.681848 4.131594 2.686964 1.564593 0.000000 16 C 5.077803 5.052535 3.896771 2.591145 1.482954 17 C 5.836132 5.771521 4.998269 3.828769 2.454961 18 C 6.425277 5.926084 5.313559 4.369466 2.813820 19 C 5.884782 5.003801 4.510202 3.881145 2.424730 20 C 4.918001 3.924901 3.181535 2.682993 1.472790 21 C 5.489366 4.801851 2.599156 1.471908 1.581489 22 C 6.617939 6.182816 3.884370 2.622851 2.681229 23 C 8.507579 8.410322 6.087600 4.796173 4.887159 24 C 8.803447 8.386706 6.042104 4.837582 4.724322 25 C 10.204018 9.658354 7.322139 6.191091 5.954625 26 C 11.289094 10.874208 8.488297 7.335768 7.193643 27 C 12.581452 12.067359 9.695454 8.585977 8.361950 28 C 12.893210 12.179313 9.887182 8.853074 8.485699 29 C 11.962893 11.113529 8.911896 7.937472 7.471500 30 C 10.598367 9.810208 7.585635 6.568567 6.140767 31 C 14.290363 13.516428 11.247618 10.248097 9.841664 32 H 1.080138 3.134247 4.462509 4.878381 5.454748 33 H 3.148375 1.079563 2.878857 4.062276 4.430185 34 H 5.124397 5.452097 4.160406 2.760529 2.221777 35 H 7.493516 6.979393 6.341506 5.358494 3.797323 36 H 5.965618 4.905608 2.759031 2.181998 2.211435 37 H 9.279675 9.333736 7.032231 5.738099 5.863480 38 H 11.218060 10.984465 8.576491 7.390483 7.388047 39 H 13.433164 13.002958 10.602689 9.479152 9.311322 40 H 12.390445 11.395984 9.304457 8.417432 7.853839 41 H 9.922468 9.004661 6.886828 5.943944 5.411274 42 H 4.143975 2.666197 1.086727 2.175073 2.895059 43 H 3.901607 3.177452 1.093325 2.121514 3.554842 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452149 0.000000 19 C 2.761748 2.373263 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332495 0.000000 21 C 2.640446 3.725279 4.037626 3.619201 2.644907 22 C 3.104453 4.126671 4.620533 4.559291 3.864349 23 C 4.749749 5.577260 6.283840 6.593603 6.128682 24 C 4.828593 5.531267 5.926170 6.116885 5.737506 25 C 6.068872 6.585856 6.784492 7.001849 6.783407 26 C 7.182620 7.699598 8.008446 8.321923 8.109906 27 C 8.373260 8.778692 8.951023 9.268133 9.157080 28 C 8.609009 8.897303 8.840866 9.080468 9.074380 29 C 7.713222 7.962020 7.756751 7.894260 7.917191 30 C 6.403834 6.757116 6.652753 6.765727 6.685274 31 C 9.966966 10.179401 10.037166 10.281429 10.348256 32 H 5.613255 6.302837 7.021072 6.631280 5.766120 33 H 5.521208 6.145616 6.051247 4.956015 3.929564 34 H 1.082010 2.111355 3.399436 3.843459 3.429401 35 H 3.304121 2.190797 1.088143 2.158567 3.326617 36 H 3.480132 4.377466 4.349915 3.676555 2.713130 37 H 5.576315 6.348214 7.142805 7.558705 7.137750 38 H 7.278258 7.885806 8.377467 8.742618 8.450979 39 H 9.257428 9.672534 9.916294 10.283646 10.164967 40 H 8.175746 8.322830 7.930982 7.993893 8.109364 41 H 5.812433 6.128259 5.869722 5.857756 5.795251 42 H 4.299123 5.240873 5.257941 4.248734 2.947539 43 H 4.684615 5.885940 6.293353 5.539526 4.213467 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862027 3.587941 2.540542 1.475791 0.000000 26 C 6.092761 4.721747 3.032153 2.508934 1.400089 27 C 7.277185 5.973753 4.413337 3.780067 2.421860 28 C 7.448060 6.309130 5.212714 4.271647 2.796002 29 C 6.485982 5.518661 4.950504 3.764364 2.421356 30 C 5.126644 4.133743 3.767914 2.485200 1.399609 31 C 8.826254 7.727456 6.624512 5.707399 4.231768 32 H 6.316477 7.332816 9.050957 9.468562 10.898719 33 H 5.016058 6.466427 8.799980 8.614039 9.790213 34 H 2.971209 3.096383 4.332382 4.714729 6.047591 35 H 4.850386 5.234648 6.645122 6.196242 6.860683 36 H 1.085227 2.126335 4.476437 3.904949 4.939088 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288684 4.841547 2.741223 2.737984 2.161548 39 H 8.219747 6.866714 5.076360 4.654756 3.404988 40 H 6.946438 6.154463 5.889951 4.632262 3.404487 41 H 4.473647 3.736779 4.030952 2.675085 2.145756 42 H 2.759263 4.155367 6.491045 6.216744 7.364364 43 H 3.070922 4.102889 6.084181 6.130032 7.410181 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786153 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925184 13.244522 13.626095 12.746467 11.371680 33 H 11.060867 12.184992 12.180643 11.044765 9.797000 34 H 7.017586 8.281309 8.690323 7.937526 6.609311 35 H 8.038155 8.858630 8.655692 7.581628 6.610428 36 H 6.244460 7.311367 7.309773 6.235538 4.948762 37 H 2.926236 4.256593 5.285913 5.303287 4.303238 38 H 1.084525 2.131927 3.385363 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609034 9.727011 9.768420 8.695808 7.430437 43 H 8.481500 9.702616 9.978586 9.090971 7.778208 31 32 33 34 35 31 C 0.000000 32 H 15.036646 0.000000 33 H 13.469547 4.163366 0.000000 34 H 10.079639 5.524256 6.068562 0.000000 35 H 9.762538 8.060119 7.049550 4.189893 0.000000 36 H 8.627201 6.889806 4.887926 3.980458 5.092414 37 H 6.626447 9.743836 9.777983 5.032206 7.444351 38 H 4.584407 11.783614 11.266209 6.952993 8.479397 39 H 2.673774 14.058532 13.157770 9.085210 9.811541 40 H 2.675435 13.216623 11.232036 8.522231 7.679778 41 H 4.599264 10.741091 8.923807 6.170424 5.859603 42 H 11.075198 5.193274 2.573655 4.776638 6.230782 43 H 11.339760 4.807818 3.535389 4.763001 7.301811 36 37 38 39 40 36 H 0.000000 37 H 5.549444 0.000000 38 H 6.585222 2.284101 0.000000 39 H 8.302926 4.712424 2.456399 0.000000 40 H 6.564859 6.320957 4.954605 4.299223 0.000000 41 H 4.165128 4.771869 4.293354 4.954500 2.479074 42 H 2.498138 7.499380 8.825819 10.684668 8.971279 43 H 3.209683 6.966409 8.491405 10.557137 9.544213 41 42 43 41 H 0.000000 42 H 6.631358 0.000000 43 H 7.174279 1.778603 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): 0.3240890 0.0641936 0.0618321 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 2862.2142547798 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 = 2862.1801625406 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000084 -0.000045 0.000032 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2146. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2523 826. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2146. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1272 227. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 4 cycles NFock= 4 Conv=0.98D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001121 -0.000000174 -0.000000038 2 9 -0.000000265 -0.000001812 0.000000029 3 9 -0.000001040 0.000000638 -0.000000054 4 8 0.000001011 0.000000333 0.000000103 5 1 0.000001028 0.000000576 -0.000000057 6 7 0.000000406 0.000001181 0.000000071 7 7 0.000000672 0.000000854 0.000000315 8 7 0.000000346 0.000000984 -0.000000276 9 7 0.000000127 0.000000000 0.000000223 10 7 -0.000000768 -0.000001056 0.000000039 11 6 0.000000519 0.000001407 0.000000097 12 6 -0.000000677 0.000001826 -0.000000139 13 6 0.000000124 0.000001306 -0.000000147 14 6 0.000000612 0.000000742 -0.000000053 15 6 -0.000000691 0.000000003 0.000000103 16 6 0.000000138 -0.000000784 -0.000000001 17 6 -0.000000459 -0.000000989 -0.000000075 18 6 -0.000001394 -0.000001206 -0.000000036 19 6 -0.000001294 -0.000000262 -0.000000097 20 6 -0.000000735 0.000000179 -0.000000097 21 6 -0.000000051 0.000000431 -0.000000043 22 6 0.000000288 -0.000000097 0.000000013 23 6 0.000001004 -0.000000448 0.000000136 24 6 0.000000533 -0.000000290 -0.000000004 25 6 0.000000172 -0.000000524 0.000000010 26 6 0.000000642 -0.000000704 0.000000081 27 6 0.000000360 -0.000000854 0.000000008 28 6 -0.000000322 -0.000000735 0.000000117 29 6 -0.000000749 -0.000000593 -0.000000026 30 6 -0.000000552 -0.000000362 -0.000000058 31 6 -0.000000639 -0.000000900 -0.000000186 32 1 0.000000999 0.000000782 0.000000100 33 1 -0.000000717 0.000001816 -0.000000118 34 1 0.000000524 -0.000000685 0.000000094 35 1 -0.000001494 -0.000001419 -0.000000102 36 1 -0.000000307 0.000000817 -0.000000046 37 1 0.000001497 -0.000000759 0.000000115 38 1 0.000001196 -0.000000792 0.000000080 39 1 0.000000725 -0.000001038 0.000000094 40 1 -0.000001295 -0.000000468 -0.000000078 41 1 -0.000000838 -0.000000218 -0.000000059 42 1 -0.000000343 0.000001608 -0.000000076 43 1 0.000000584 0.000001686 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001826 RMS 0.000000708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000379 RMS 0.000000098 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 26 76 100 DE= 3.27D-11 DEPred=-6.80D-11 R=-4.82D-01 Trust test=-4.82D-01 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 0 Eigenvalues --- 0.00179 0.00241 0.00340 0.00375 0.00885 Eigenvalues --- 0.01268 0.01531 0.01587 0.01658 0.01814 Eigenvalues --- 0.01921 0.01930 0.01989 0.02032 0.02098 Eigenvalues --- 0.02128 0.02149 0.02154 0.02170 0.02199 Eigenvalues --- 0.02207 0.02225 0.02249 0.02277 0.02368 Eigenvalues --- 0.02461 0.02523 0.02587 0.02615 0.02786 Eigenvalues --- 0.03273 0.03517 0.04203 0.05096 0.05321 Eigenvalues --- 0.05694 0.05874 0.06438 0.06909 0.07091 Eigenvalues --- 0.07645 0.08095 0.09240 0.10617 0.12435 Eigenvalues --- 0.12840 0.14521 0.15633 0.15815 0.15917 Eigenvalues --- 0.15986 0.15998 0.16002 0.16006 0.16159 Eigenvalues --- 0.16355 0.17318 0.18337 0.19903 0.21148 Eigenvalues --- 0.21999 0.22509 0.22887 0.22986 0.23839 Eigenvalues --- 0.24000 0.24371 0.24588 0.24954 0.25010 Eigenvalues --- 0.25586 0.25898 0.26238 0.26921 0.27887 Eigenvalues --- 0.29197 0.30027 0.30846 0.31451 0.32553 Eigenvalues --- 0.33165 0.33814 0.34379 0.34581 0.34961 Eigenvalues --- 0.35006 0.35164 0.35260 0.35318 0.35417 Eigenvalues --- 0.35429 0.35506 0.35607 0.35840 0.35911 Eigenvalues --- 0.36058 0.36461 0.36607 0.40295 0.41888 Eigenvalues --- 0.42354 0.42560 0.44598 0.45832 0.46142 Eigenvalues --- 0.46570 0.47833 0.48217 0.49119 0.49992 Eigenvalues --- 0.50709 0.51028 0.52196 0.52941 0.53572 Eigenvalues --- 0.54125 0.56807 0.57725 0.58576 0.60582 Eigenvalues --- 0.64541 0.67390 1.28502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.32470908D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68464 0.31536 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 -0.00000 -0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 -0.00000 0.00000 0.00000 2.53443 R4 2.55325 0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 -0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 -0.00000 -0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 -0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 0.00000 -0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.95665 -0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 0.00000 -0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 -0.00000 -0.00000 -0.00000 -0.00000 2.80237 R24 2.78317 -0.00000 -0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 0.00000 0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 -0.00000 -0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 -0.00000 -0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54469 R30 2.05629 -0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.724437D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675966 5.266851 7.282242 2 9 0 -1.112104 8.030615 3.892226 3 9 0 3.895935 9.709994 3.958775 4 8 0 3.114753 5.646226 4.846705 5 1 0 3.306536 5.419899 3.914983 6 7 0 5.274088 7.430756 0.934989 7 7 0 4.410482 6.014534 2.459418 8 7 0 4.980437 7.078954 3.073782 9 7 0 2.050524 7.512672 8.466844 10 7 0 -0.484179 9.387390 15.401902 11 6 0 4.610218 6.276202 1.179757 12 6 0 5.484039 7.909620 2.148428 13 6 0 4.949460 7.185141 4.522139 14 6 0 3.544686 6.939800 5.041685 15 6 0 2.434320 8.036706 4.932855 16 6 0 1.071796 7.565201 4.585923 17 6 0 0.122055 8.444059 4.215689 18 6 0 0.362454 9.864349 4.399309 19 6 0 1.650040 10.255203 4.347619 20 6 0 2.671537 9.404770 4.441696 21 6 0 3.085508 7.562550 6.293823 22 6 0 2.306318 6.890285 7.353253 23 6 0 1.026403 5.483206 8.854807 24 6 0 1.324885 6.728190 9.334693 25 6 0 0.937754 7.281966 10.646722 26 6 0 0.400405 6.469924 11.652749 27 6 0 0.030974 7.006650 12.875478 28 6 0 0.201108 8.375256 13.112425 29 6 0 0.743903 9.195432 12.117786 30 6 0 1.107994 8.648379 10.897399 31 6 0 -0.177926 8.935559 14.378845 32 1 0 4.264307 5.609201 0.403771 33 1 0 5.980246 8.834818 2.399907 34 1 0 0.846366 6.508842 4.649430 35 1 0 -0.458748 10.489142 4.744730 36 1 0 3.720718 8.340002 6.705883 37 1 0 0.459382 4.694675 9.327260 38 1 0 0.277608 5.404641 11.490611 39 1 0 -0.383026 6.371214 13.650056 40 1 0 0.876359 10.255208 12.304005 41 1 0 1.529280 9.276668 10.121813 42 1 0 5.323230 8.167791 4.797219 43 1 0 5.598906 6.417456 4.951369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186900 0.000000 3 F 5.976221 5.282536 0.000000 4 O 2.854098 4.945974 4.232361 0.000000 5 H 3.744412 5.132322 4.330615 0.977809 0.000000 6 N 7.610295 7.063181 4.029580 4.811319 4.098191 7 N 5.594304 6.051155 4.021102 2.741113 1.921186 8 N 5.649282 6.220495 2.980223 2.945630 2.502404 9 N 2.566571 5.585483 5.343824 4.209705 5.164950 10 N 9.358095 11.606368 12.257023 11.762687 12.730271 11 C 6.846090 6.571180 4.474826 4.009961 3.148698 12 C 6.916769 6.823824 3.006789 4.244663 3.749792 13 C 4.691884 6.152574 2.793238 2.416557 2.486748 14 C 3.363179 4.919027 2.995003 1.377024 1.906901 15 C 3.710366 3.695952 2.425911 2.486927 2.940154 16 C 3.594102 2.338214 3.601279 2.814986 3.169628 17 C 4.681136 1.341161 3.988830 4.145153 4.401918 18 C 5.583333 2.407080 3.564181 5.056469 5.353067 19 C 5.787602 3.575698 2.343607 4.861804 5.129456 20 C 5.116858 4.062777 1.351119 3.806196 4.069379 21 C 2.869497 4.858673 3.274257 2.401521 3.209157 22 C 1.742964 4.996465 4.690429 2.912736 3.870939 23 C 1.715139 5.974087 7.076092 4.522462 5.441037 24 C 2.543879 6.103743 6.663479 4.951395 5.917079 25 C 3.990660 7.098282 7.705504 6.407431 7.375278 26 C 4.709116 8.059105 9.050637 7.373494 8.331937 27 C 6.084175 9.113394 10.087298 8.707562 9.671482 28 C 6.769669 9.319624 9.961053 9.179274 10.147451 29 C 6.299601 8.512427 8.761824 8.431277 9.386572 30 C 4.982638 7.374478 7.552757 7.046340 8.000675 31 C 8.201104 10.566968 11.214899 10.607693 11.575567 32 H 7.357315 6.851157 5.439693 4.589391 3.644416 33 H 7.422561 7.292132 2.745971 4.936090 4.594110 34 H 3.026958 2.593213 4.474846 2.434872 2.788843 35 H 6.186137 2.682908 4.493112 6.019481 6.368914 36 H 3.735968 5.600764 3.074766 3.328689 4.060502 37 H 2.447358 6.567927 8.110731 5.294509 6.158327 38 H 4.436751 8.158584 9.399835 7.228364 8.158724 39 H 6.782928 9.924738 11.107560 9.500477 10.454163 40 H 7.123285 8.925292 8.891455 9.047898 9.983070 41 H 4.915619 6.880212 6.616031 6.597015 7.520509 42 H 5.281414 6.500104 2.262422 3.352329 3.520838 43 H 4.705988 6.982959 3.837468 2.603222 2.706322 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193102 6.625933 6.152855 0.000000 10 N 15.693235 14.242252 13.681134 7.618025 0.000000 11 C 1.354116 1.321324 2.090168 7.821926 15.424065 12 C 1.321297 2.200134 1.341604 7.202012 14.610201 13 C 3.610174 2.432207 1.452574 4.906303 12.358947 14 C 4.482948 2.876425 2.439956 3.780531 11.382290 15 C 4.941092 3.756633 3.294868 3.593187 10.951845 16 C 5.568362 4.251284 4.219061 4.002776 11.078214 17 C 6.191383 5.232369 5.174102 4.760126 11.242275 18 C 6.484446 5.913610 5.553487 4.992476 11.045421 19 C 5.723397 5.400798 4.775224 4.964864 11.291817 20 C 4.792390 4.295004 3.551285 4.490825 11.405479 21 C 5.790022 4.342185 3.767398 2.407426 9.951371 22 C 7.091818 5.398524 5.049790 1.301108 8.877114 23 C 9.195613 7.255019 7.183387 2.306094 7.771033 24 C 9.308320 7.569651 7.258450 1.376635 6.866956 25 C 10.636902 8.983216 8.586845 2.458322 5.391330 26 C 11.812975 10.040191 9.744039 3.736336 4.832209 27 C 13.047812 11.342781 10.980695 4.875520 3.509434 28 C 13.225625 11.695230 11.193602 5.074033 2.595330 29 C 12.193917 10.809533 10.208904 4.227094 3.511473 30 C 10.866856 9.436264 8.869492 2.843552 4.834428 31 C 14.585135 13.101855 12.564241 6.476292 1.159563 32 H 2.149398 2.100321 3.130810 8.575383 16.179207 33 H 2.148496 3.228267 2.129973 7.348368 14.530863 34 H 5.852497 4.212293 4.460743 4.126781 11.210354 35 H 7.532149 6.996726 6.633716 5.386089 10.714000 36 H 6.045073 4.890403 4.045899 2.564177 9.715910 37 H 10.054738 8.032464 8.076553 3.348605 7.733896 38 H 11.852894 9.950631 9.785853 4.090255 5.633898 39 H 13.957023 12.179298 11.879613 5.838731 3.489487 40 H 12.512877 11.286684 10.589102 4.860450 3.493012 41 H 10.091022 8.812216 8.149551 2.474329 5.652044 42 H 3.932233 3.306802 2.067198 4.960437 12.152066 43 H 4.154948 2.790075 2.084567 5.113616 12.451428 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060814 3.615602 1.517732 0.000000 15 C 4.681843 4.131582 2.686965 1.564596 0.000000 16 C 5.077786 5.052514 3.896767 2.591144 1.482953 17 C 5.836102 5.771487 4.998262 3.828768 2.454960 18 C 6.425248 5.926050 5.313556 4.369466 2.813819 19 C 5.884765 5.003774 4.510201 3.881147 2.424732 20 C 4.917994 3.924885 3.181534 2.682993 1.472789 21 C 5.489363 4.801844 2.599158 1.471907 1.581489 22 C 6.617938 6.182811 3.884372 2.622852 2.681229 23 C 8.507583 8.410322 6.087608 4.796177 4.887156 24 C 8.803447 8.386700 6.042104 4.837583 4.724324 25 C 10.204018 9.658346 7.322136 6.191091 5.954630 26 C 11.289093 10.874198 8.488289 7.335766 7.193650 27 C 12.581451 12.067347 9.695444 8.585974 8.361958 28 C 12.893209 12.179302 9.887176 8.853072 8.485707 29 C 11.962892 11.113519 8.911894 7.937473 7.471506 30 C 10.598366 9.810200 7.585636 6.568568 6.140771 31 C 14.290362 13.516416 11.247609 10.248095 9.841671 32 H 1.080138 3.134247 4.462507 4.878381 5.454745 33 H 3.148374 1.079562 2.878858 4.062270 4.430170 34 H 5.124386 5.452082 4.160404 2.760528 2.221777 35 H 7.493485 6.979358 6.341505 5.358497 3.797325 36 H 5.965615 4.905602 2.759031 2.181997 2.211434 37 H 9.279681 9.333739 7.032241 5.738105 5.863476 38 H 11.218058 10.984453 8.576478 7.390477 7.388053 39 H 13.433163 13.002945 10.602677 9.479149 9.311331 40 H 12.390444 11.395975 9.304457 8.417434 7.853843 41 H 9.922467 9.004655 6.886834 5.943948 5.411275 42 H 4.143975 2.666196 1.086726 2.175073 2.895062 43 H 3.901605 3.177456 1.093324 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452147 0.000000 19 C 2.761750 2.373265 1.346595 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640448 3.725286 4.037635 3.619207 2.644905 22 C 3.104459 4.126684 4.620547 4.559299 3.864348 23 C 4.749751 5.577267 6.283845 6.593604 6.128677 24 C 4.828608 5.531293 5.926195 6.116899 5.737506 25 C 6.068894 6.585894 6.784530 7.001870 6.783410 26 C 7.182648 7.699646 8.008494 8.321950 8.109911 27 C 8.373291 8.778746 8.951076 9.268163 9.157086 28 C 8.609037 8.897353 8.840918 9.080497 9.074385 29 C 7.713244 7.962060 7.756794 7.894282 7.917194 30 C 6.403851 6.757149 6.652788 6.765745 6.685274 31 C 9.966996 10.179455 10.037221 10.281460 10.348262 32 H 5.613240 6.302808 7.021045 6.631265 5.766117 33 H 5.521184 6.145580 6.051209 4.955982 3.929542 34 H 1.082010 2.111355 3.399435 3.843462 3.429402 35 H 3.304121 2.190795 1.088143 2.158567 3.326617 36 H 3.480135 4.377473 4.349927 3.676562 2.713127 37 H 5.576312 6.348215 7.142803 7.558701 7.137742 38 H 7.278287 7.885857 8.377515 8.742645 8.450984 39 H 9.257463 9.672594 9.916353 10.283679 10.164975 40 H 8.175765 8.322866 7.931021 7.993914 8.109366 41 H 5.812443 6.128281 5.869745 5.857766 5.795248 42 H 4.299122 5.240870 5.257941 4.248736 2.947540 43 H 4.684612 5.885936 6.293352 5.539527 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092758 4.721745 3.032155 2.508934 1.400089 27 C 7.277182 5.973751 4.413338 3.780067 2.421859 28 C 7.448059 6.309129 5.212713 4.271646 2.796001 29 C 6.485982 5.518662 4.950501 3.764364 2.421356 30 C 5.126645 4.133745 3.767912 2.485200 1.399609 31 C 8.826253 7.727455 6.624511 5.707398 4.231768 32 H 6.316475 7.332816 9.050962 9.468564 10.898722 33 H 5.016050 6.466421 8.799977 8.614031 9.790201 34 H 2.971209 3.096387 4.332382 4.714741 6.047609 35 H 4.850400 5.234668 6.645133 6.196278 6.860736 36 H 1.085227 2.126334 4.476437 3.904945 4.939083 37 H 4.931834 3.482611 1.080050 2.210053 2.943449 38 H 6.288678 4.841542 2.741227 2.737983 2.161548 39 H 8.219742 6.866712 5.076363 4.654756 3.404988 40 H 6.946441 6.154465 5.889948 4.632262 3.404487 41 H 4.473651 3.736782 4.030948 2.675085 2.145756 42 H 2.759265 4.155369 6.491051 6.216742 7.364358 43 H 3.070927 4.102895 6.084195 6.130035 7.410179 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722436 32 H 11.925188 13.244525 13.626098 12.746469 11.371682 33 H 11.060852 12.184975 12.180627 11.044751 9.796988 34 H 7.017612 8.281337 8.690348 7.937544 6.609325 35 H 8.038221 8.858704 8.655763 7.581689 6.610478 36 H 6.244450 7.311357 7.309766 6.235534 4.948760 37 H 2.926241 4.256596 5.285911 5.303283 4.303233 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405000 3.871143 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609022 9.726998 9.768410 8.695803 7.430436 43 H 8.481489 9.702603 9.978578 9.090970 7.778211 31 32 33 34 35 31 C 0.000000 32 H 15.036648 0.000000 33 H 13.469528 4.163365 0.000000 34 H 10.079665 5.524246 6.068545 0.000000 35 H 9.762615 8.060087 7.049513 4.189892 0.000000 36 H 8.627193 6.889803 4.887918 3.980458 5.092432 37 H 6.626445 9.743843 9.777983 5.032202 7.444353 38 H 4.584407 11.783617 11.266192 6.953021 8.479461 39 H 2.673774 14.058536 13.157752 9.085241 9.811620 40 H 2.675435 13.216624 11.232023 8.522246 7.679835 41 H 4.599264 10.741091 8.923798 6.170430 5.859639 42 H 11.075186 5.193273 2.573655 4.776637 6.230786 43 H 11.339750 4.807815 3.535395 4.762998 7.301815 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585208 2.284114 0.000000 39 H 8.302914 4.712430 2.456400 0.000000 40 H 6.564858 6.320950 4.954605 4.299223 0.000000 41 H 4.165132 4.771861 4.293353 4.954500 2.479074 42 H 2.498140 7.499389 8.825803 10.684651 8.971278 43 H 3.209687 6.966427 8.491389 10.557121 9.544215 41 42 43 41 H 0.000000 42 H 6.631363 0.000000 43 H 7.174290 1.778603 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): 0.3240885 0.0641935 0.0618321 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 2862.2141644752 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 = 2862.1800722303 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000035 0.000024 -0.000016 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1459. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1800 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1103. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1800 1307. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001322 -0.000000403 0.000000194 2 9 -0.000000199 -0.000001767 0.000000085 3 9 -0.000001239 0.000000749 -0.000000175 4 8 0.000000949 0.000000349 -0.000000073 5 1 0.000001059 0.000000475 0.000000244 6 7 -0.000000101 0.000001488 -0.000000227 7 7 0.000000814 0.000001170 -0.000000100 8 7 0.000000216 0.000001450 0.000000112 9 7 -0.000000116 0.000000061 -0.000000053 10 7 -0.000000849 -0.000001067 -0.000000184 11 6 0.000000585 0.000000763 0.000000067 12 6 -0.000000081 0.000001273 0.000000149 13 6 0.000000132 0.000001372 -0.000000084 14 6 0.000000178 0.000000690 -0.000000018 15 6 0.000000119 -0.000000041 0.000000013 16 6 -0.000000224 -0.000000493 -0.000000033 17 6 -0.000000608 -0.000001364 -0.000000040 18 6 -0.000001017 -0.000000723 -0.000000018 19 6 -0.000001407 -0.000000604 -0.000000103 20 6 -0.000000977 0.000000448 -0.000000148 21 6 -0.000000024 0.000000403 0.000000068 22 6 0.000000339 0.000000169 0.000000016 23 6 0.000001189 -0.000000400 0.000000037 24 6 0.000000474 -0.000000390 0.000000070 25 6 0.000000206 -0.000000426 0.000000041 26 6 0.000000651 -0.000000673 -0.000000103 27 6 0.000000271 -0.000000960 0.000000035 28 6 -0.000000300 -0.000000949 -0.000000282 29 6 -0.000000655 -0.000000378 -0.000000144 30 6 -0.000000429 -0.000000614 -0.000000091 31 6 -0.000000713 -0.000000711 0.000000589 32 1 0.000000914 0.000000838 -0.000000021 33 1 -0.000000655 0.000001786 -0.000000060 34 1 0.000000528 -0.000000856 -0.000000006 35 1 -0.000001514 -0.000001430 0.000000006 36 1 -0.000000394 0.000000847 -0.000000017 37 1 0.000001543 -0.000000815 0.000000152 38 1 0.000001130 -0.000000812 0.000000096 39 1 0.000000615 -0.000001052 0.000000110 40 1 -0.000001266 -0.000000414 -0.000000030 41 1 -0.000000751 -0.000000198 -0.000000046 42 1 -0.000000323 0.000001554 -0.000000021 43 1 0.000000609 0.000001654 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001786 RMS 0.000000707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000516 RMS 0.000000102 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 22 26 76 101 DE= -4.87D-11 DEPred=-2.72D-11 R= 1.79D+00 Trust test= 1.79D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 0 Eigenvalues --- 0.00061 0.00204 0.00320 0.00399 0.00841 Eigenvalues --- 0.01308 0.01552 0.01609 0.01696 0.01816 Eigenvalues --- 0.01902 0.01950 0.01983 0.02040 0.02102 Eigenvalues --- 0.02125 0.02153 0.02162 0.02173 0.02199 Eigenvalues --- 0.02208 0.02225 0.02252 0.02265 0.02374 Eigenvalues --- 0.02464 0.02533 0.02580 0.02616 0.02900 Eigenvalues --- 0.03047 0.03548 0.04403 0.05070 0.05376 Eigenvalues --- 0.05771 0.05909 0.06369 0.06985 0.07283 Eigenvalues --- 0.07549 0.08043 0.09232 0.10671 0.12364 Eigenvalues --- 0.12944 0.14718 0.15689 0.15810 0.15894 Eigenvalues --- 0.15954 0.15997 0.16001 0.16006 0.16152 Eigenvalues --- 0.16435 0.17334 0.18814 0.19903 0.21057 Eigenvalues --- 0.21997 0.22511 0.22856 0.22969 0.23840 Eigenvalues --- 0.24069 0.24437 0.24621 0.24926 0.25008 Eigenvalues --- 0.25574 0.25920 0.26186 0.26817 0.27965 Eigenvalues --- 0.28988 0.29893 0.30611 0.31191 0.32521 Eigenvalues --- 0.33205 0.33800 0.34269 0.34663 0.34968 Eigenvalues --- 0.35030 0.35145 0.35274 0.35305 0.35418 Eigenvalues --- 0.35431 0.35493 0.35540 0.35851 0.35902 Eigenvalues --- 0.36051 0.36370 0.36631 0.40076 0.42137 Eigenvalues --- 0.42529 0.43038 0.44012 0.45812 0.45995 Eigenvalues --- 0.46644 0.47812 0.48174 0.49077 0.49952 Eigenvalues --- 0.50547 0.50946 0.52221 0.52877 0.53580 Eigenvalues --- 0.54035 0.56855 0.57379 0.58585 0.60766 Eigenvalues --- 0.64500 0.67920 1.28469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-2.38963244D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36101 0.63899 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29373 R2 3.24114 -0.00000 -0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 -0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 -0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 -0.00000 -0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 -0.00000 0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 0.00000 -0.00000 0.00000 -0.00000 2.45874 R14 2.60146 0.00000 0.00000 -0.00000 0.00000 2.60146 R15 2.19126 -0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 0.00000 -0.00000 -0.00000 -0.00000 2.95665 R22 2.78150 0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80237 0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 -0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 -0.00000 -0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 -0.00000 0.00000 2.04470 R28 2.74416 0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54469 -0.00000 -0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 0.00000 -0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 -0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.020461D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675970 5.266856 7.282238 2 9 0 -1.112121 8.030605 3.892246 3 9 0 3.895908 9.709998 3.958739 4 8 0 3.114758 5.646232 4.846706 5 1 0 3.306551 5.419898 3.914988 6 7 0 5.274104 7.430740 0.934988 7 7 0 4.410504 6.014524 2.459426 8 7 0 4.980444 7.078956 3.073783 9 7 0 2.050521 7.512678 8.466841 10 7 0 -0.484170 9.387384 15.401906 11 6 0 4.610244 6.276181 1.179764 12 6 0 5.484044 7.909617 2.148424 13 6 0 4.949457 7.185157 4.522138 14 6 0 3.544683 6.939810 5.041681 15 6 0 2.434312 8.036708 4.932846 16 6 0 1.071788 7.565197 4.585921 17 6 0 0.122039 8.444052 4.215700 18 6 0 0.362434 9.864344 4.399324 19 6 0 1.650018 10.255200 4.347621 20 6 0 2.671521 9.404772 4.441683 21 6 0 3.085501 7.562561 6.293818 22 6 0 2.306315 6.890293 7.353248 23 6 0 1.026408 5.483209 8.854803 24 6 0 1.324886 6.728193 9.334690 25 6 0 0.937755 7.281967 10.646720 26 6 0 0.400371 6.469930 11.652733 27 6 0 0.030941 7.006655 12.875463 28 6 0 0.201114 8.375254 13.112427 29 6 0 0.743943 9.195424 12.117803 30 6 0 1.108033 8.648373 10.897413 31 6 0 -0.177918 8.935554 14.378849 32 1 0 4.264345 5.609169 0.403782 33 1 0 5.980241 8.834823 2.399896 34 1 0 0.846365 6.508837 4.649422 35 1 0 -0.458765 10.489132 4.744759 36 1 0 3.720706 8.340019 6.705877 37 1 0 0.459393 4.694674 9.327258 38 1 0 0.277541 5.404654 11.490582 39 1 0 -0.383087 6.371223 13.650029 40 1 0 0.876429 10.255194 12.304034 41 1 0 1.529345 9.276658 10.121839 42 1 0 5.323218 8.167812 4.797212 43 1 0 5.598908 6.417482 4.951380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186888 0.000000 3 F 5.976227 5.282531 0.000000 4 O 2.854094 4.945982 4.232361 0.000000 5 H 3.744408 5.132346 4.330614 0.977809 0.000000 6 N 7.610292 7.063220 4.029579 4.811318 4.098189 7 N 5.594300 6.051193 4.021104 2.741113 1.921185 8 N 5.649278 6.220519 2.980226 2.945631 2.502402 9 N 2.566571 5.585470 5.343843 4.209703 5.164949 10 N 9.358096 11.606354 12.257049 11.762685 12.730271 11 C 6.846086 6.571227 4.474827 4.009960 3.148696 12 C 6.916767 6.823851 3.006790 4.244662 3.749790 13 C 4.691881 6.152583 2.793244 2.416559 2.486747 14 C 3.363177 4.919030 2.995007 1.377024 1.906902 15 C 3.710364 3.695954 2.425912 2.486926 2.940158 16 C 3.594097 2.338214 3.601275 2.814989 3.169642 17 C 4.681125 1.341161 3.988826 4.145158 4.401937 18 C 5.583320 2.407081 3.564180 5.056472 5.353084 19 C 5.787592 3.575696 2.343607 4.861804 5.129466 20 C 5.116857 4.062777 1.351119 3.806196 4.069385 21 C 2.869497 4.858667 3.274270 2.401521 3.209158 22 C 1.742964 4.996454 4.690441 2.912735 3.870939 23 C 1.715139 5.974070 7.076103 4.522458 5.441032 24 C 2.543880 6.103727 6.663495 4.951392 5.917077 25 C 3.990660 7.098265 7.705524 6.407428 7.375277 26 C 4.709115 8.059063 9.050656 7.373492 8.331935 27 C 6.084174 9.113356 10.087319 8.707561 9.671480 28 C 6.769670 9.319609 9.961077 9.179271 10.147450 29 C 6.299603 8.512436 8.761849 8.431273 9.386571 30 C 4.982640 7.374489 7.552781 7.046336 8.000675 31 C 8.201105 10.566954 11.214924 10.607691 11.575567 32 H 7.357311 6.851213 5.439693 4.589390 3.644415 33 H 7.422560 7.292151 2.745972 4.936090 4.594108 34 H 3.026959 2.593214 4.474840 2.434875 2.788853 35 H 6.186119 2.682910 4.493113 6.019481 6.368930 36 H 3.735969 5.600756 3.074786 3.328690 4.060503 37 H 2.447357 6.567911 8.110741 5.294503 6.158321 38 H 4.436749 8.158523 9.399853 7.228364 8.158722 39 H 6.782927 9.924685 11.107580 9.500475 10.454161 40 H 7.123287 8.925319 8.891482 9.047894 9.983069 41 H 4.915622 6.880249 6.616057 6.597011 7.520509 42 H 5.281412 6.500105 2.262430 3.352329 3.520837 43 H 4.705983 6.982967 3.837474 2.603226 2.706322 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193107 6.625935 6.152855 0.000000 10 N 15.693244 14.242254 13.681135 7.618026 0.000000 11 C 1.354117 1.321324 2.090169 7.821931 15.424071 12 C 1.321297 2.200134 1.341604 7.202016 14.610208 13 C 3.610174 2.432207 1.452574 4.906300 12.358942 14 C 4.482949 2.876428 2.439958 3.780531 11.382291 15 C 4.941101 3.756643 3.294873 3.593191 10.951853 16 C 5.568379 4.251305 4.219074 4.002776 11.078218 17 C 6.191417 5.232403 5.174124 4.760115 11.242267 18 C 6.484485 5.913644 5.553508 4.992461 11.045409 19 C 5.723428 5.400824 4.775240 4.964857 11.291815 20 C 4.792406 4.295019 3.551295 4.490830 11.405489 21 C 5.790027 4.342189 3.767400 2.407426 9.951372 22 C 7.091820 5.398525 5.049790 1.301108 8.877115 23 C 9.195611 7.255015 7.183384 2.306094 7.771035 24 C 9.308323 7.569651 7.258450 1.376635 6.866956 25 C 10.636907 8.983216 8.586845 2.458322 5.391331 26 C 11.812980 10.040192 9.744043 3.736339 4.832209 27 C 13.047817 11.342782 10.980698 4.875522 3.509434 28 C 13.225632 11.695231 11.193603 5.074033 2.595330 29 C 12.193925 10.809534 10.208901 4.227092 3.511474 30 C 10.866862 9.436265 8.869489 2.843549 4.834429 31 C 14.585143 13.101858 12.564242 6.476292 1.159563 32 H 2.149399 2.100321 3.130811 8.575388 16.179216 33 H 2.148496 3.228266 2.129973 7.348372 14.530870 34 H 5.852503 4.212305 4.460749 4.126788 11.210365 35 H 7.532191 6.996760 6.633736 5.386065 10.713976 36 H 6.045080 4.890408 4.045902 2.564177 9.715909 37 H 10.054734 8.032458 8.076549 3.348605 7.733899 38 H 11.852899 9.950633 9.785861 4.090261 5.633898 39 H 13.957029 12.179300 11.879618 5.838734 3.489487 40 H 12.512885 11.286686 10.589096 4.860447 3.493012 41 H 10.091029 8.812217 8.149544 2.474322 5.652045 42 H 3.932234 3.306802 2.067198 4.960435 12.152063 43 H 4.154948 2.790073 2.084566 5.113606 12.451412 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615603 1.517732 0.000000 15 C 4.681854 4.131588 2.686964 1.564593 0.000000 16 C 5.077809 5.052526 3.896771 2.591146 1.482954 17 C 5.836143 5.771512 4.998268 3.828770 2.454961 18 C 6.425292 5.926078 5.313559 4.369465 2.813819 19 C 5.884798 5.003797 4.510202 3.881145 2.424730 20 C 4.918013 3.924897 3.181535 2.682993 1.472790 21 C 5.489368 4.801848 2.599156 1.471908 1.581489 22 C 6.617940 6.182813 3.884370 2.622851 2.681230 23 C 8.507580 8.410321 6.087604 4.796175 4.887156 24 C 8.803449 8.386702 6.042101 4.837583 4.724327 25 C 10.204021 9.658350 7.322132 6.191091 5.954634 26 C 11.289095 10.874205 8.488293 7.335768 7.193649 27 C 12.581454 12.067354 9.695447 8.585976 8.361959 28 C 12.893215 12.179307 9.887171 8.853072 8.485713 29 C 11.962899 11.113522 8.911882 7.937470 7.471518 30 C 10.598372 9.810202 7.585623 6.568566 6.140783 31 C 14.290368 13.516422 11.247605 10.248095 9.841679 32 H 1.080138 3.134247 4.462508 4.878383 5.454758 33 H 3.148375 1.079563 2.878858 4.062271 4.430173 34 H 5.124397 5.452086 4.160406 2.760530 2.221778 35 H 7.493531 6.979387 6.341505 5.358493 3.797323 36 H 5.965621 4.905607 2.759030 2.181998 2.211435 37 H 9.279676 9.333736 7.032237 5.738102 5.863476 38 H 11.218059 10.984463 8.576491 7.390483 7.388049 39 H 13.433165 13.002954 10.602684 9.479152 9.311330 40 H 12.390453 11.395976 9.304439 8.417430 7.853859 41 H 9.922475 9.004654 6.886813 5.943942 5.411293 42 H 4.143976 2.666197 1.086727 2.175073 2.895058 43 H 3.901604 3.177455 1.093325 2.121514 3.554842 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452149 0.000000 19 C 2.761748 2.373264 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332495 0.000000 21 C 2.640447 3.725280 4.037624 3.619199 2.644906 22 C 3.104457 4.126674 4.620533 4.559289 3.864349 23 C 4.749746 5.577253 6.283829 6.593594 6.128677 24 C 4.828607 5.531281 5.926179 6.116890 5.737510 25 C 6.068893 6.585882 6.784513 7.001863 6.783415 26 C 7.182635 7.699616 8.008460 8.321932 8.109911 27 C 8.373281 8.778718 8.951045 9.268147 9.157088 28 C 8.609040 8.897344 8.840904 9.080492 9.074393 29 C 7.713259 7.962069 7.756798 7.894290 7.917209 30 C 6.403868 6.757161 6.652794 6.765754 6.685289 31 C 9.967000 10.179447 10.037209 10.281457 10.348272 32 H 5.613266 6.302855 7.021095 6.631303 5.766137 33 H 5.521192 6.145598 6.051229 4.955999 3.929550 34 H 1.082010 2.111355 3.399436 3.843460 3.429401 35 H 3.304121 2.190797 1.088143 2.158567 3.326617 36 H 3.480133 4.377465 4.349913 3.676552 2.713128 37 H 5.576308 6.348202 7.142788 7.558692 7.137743 38 H 7.278263 7.885811 8.377469 8.742619 8.450980 39 H 9.257445 9.672556 9.916312 10.283657 10.164974 40 H 8.175789 8.322889 7.931041 7.993932 8.109386 41 H 5.812473 6.128313 5.869773 5.857790 5.795270 42 H 4.299121 5.240870 5.257938 4.248731 2.947536 43 H 4.684616 5.885941 6.293352 5.539525 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092761 4.721747 3.032153 2.508934 1.400089 27 C 7.277185 5.973753 4.413337 3.780067 2.421860 28 C 7.448059 6.309130 5.212714 4.271647 2.796002 29 C 6.485980 5.518660 4.950504 3.764364 2.421356 30 C 5.126642 4.133743 3.767914 2.485200 1.399609 31 C 8.826253 7.727456 6.624513 5.707399 4.231769 32 H 6.316481 7.332819 9.050959 9.468566 10.898726 33 H 5.016054 6.466422 8.799977 8.614034 9.790205 34 H 2.971213 3.096392 4.332385 4.714747 6.047616 35 H 4.850385 5.234647 6.645109 6.196252 6.860708 36 H 1.085227 2.126334 4.476437 3.904945 4.939082 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288685 4.841547 2.741222 2.737984 2.161548 39 H 8.219747 6.866715 5.076361 4.654756 3.404989 40 H 6.946436 6.154463 5.889952 4.632262 3.404487 41 H 4.473645 3.736778 4.030952 2.675084 2.145756 42 H 2.759263 4.155367 6.491049 6.216741 7.364356 43 H 3.070921 4.102888 6.084187 6.130025 7.410167 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925188 13.244527 13.626104 12.746479 11.371691 33 H 11.060861 12.184985 12.180633 11.044752 9.796988 34 H 7.017606 8.281333 8.690357 7.937566 6.609348 35 H 8.038172 8.858657 8.655737 7.581686 6.610477 36 H 6.244457 7.311362 7.309764 6.235525 4.948750 37 H 2.926236 4.256594 5.285914 5.303288 4.303238 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609030 9.727004 9.768407 8.695791 7.430423 43 H 8.481490 9.702601 9.978564 9.090944 7.778184 31 32 33 34 35 31 C 0.000000 32 H 15.036656 0.000000 33 H 13.469535 4.163366 0.000000 34 H 10.079676 5.524260 6.068547 0.000000 35 H 9.762590 8.060142 7.049534 4.189893 0.000000 36 H 8.627192 6.889810 4.887923 3.980461 5.092411 37 H 6.626448 9.743838 9.777982 5.032204 7.444331 38 H 4.584407 11.783614 11.266206 6.953003 8.479398 39 H 2.673774 14.058535 13.157764 9.085231 9.811561 40 H 2.675435 13.216638 11.232021 8.522276 7.679851 41 H 4.599264 10.741105 8.923794 6.170465 5.859664 42 H 11.075184 5.193274 2.573656 4.776636 6.230779 43 H 11.339735 4.807814 3.535395 4.763002 7.301810 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585222 2.284100 0.000000 39 H 8.302923 4.712425 2.456400 0.000000 40 H 6.564844 6.320958 4.954605 4.299223 0.000000 41 H 4.165112 4.771869 4.293353 4.954500 2.479074 42 H 2.498139 7.499386 8.825820 10.684663 8.971258 43 H 3.209680 6.966418 8.491403 10.557126 9.544180 41 42 43 41 H 0.000000 42 H 6.631339 0.000000 43 H 7.174251 1.778603 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): 0.3240880 0.0641935 0.0618321 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 2862.2136350381 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 = 2862.1795428175 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000015 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1219 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3331 1227. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001200 -0.000000118 0.000000078 2 9 -0.000000348 -0.000001831 -0.000000027 3 9 -0.000001176 0.000000744 0.000000009 4 8 0.000001019 0.000000357 0.000000144 5 1 0.000001046 0.000000482 -0.000000047 6 7 0.000000136 0.000001249 0.000000060 7 7 0.000000715 0.000000928 0.000000181 8 7 0.000000148 0.000001112 -0.000000230 9 7 0.000000033 -0.000000003 -0.000000041 10 7 -0.000000819 -0.000001041 -0.000000028 11 6 0.000000642 0.000001252 -0.000000007 12 6 -0.000000336 0.000001672 -0.000000086 13 6 0.000000233 0.000001266 0.000000055 14 6 0.000000509 0.000000691 0.000000035 15 6 -0.000000579 0.000000127 0.000000069 16 6 0.000000152 -0.000000687 -0.000000010 17 6 -0.000000345 -0.000000956 0.000000037 18 6 -0.000001299 -0.000001216 -0.000000059 19 6 -0.000001290 -0.000000332 -0.000000087 20 6 -0.000000855 0.000000162 -0.000000193 21 6 0.000000019 0.000000525 -0.000000106 22 6 0.000000354 -0.000000009 0.000000013 23 6 0.000001062 -0.000000563 0.000000189 24 6 0.000000468 -0.000000330 0.000000022 25 6 0.000000195 -0.000000493 0.000000018 26 6 0.000000608 -0.000000744 0.000000124 27 6 0.000000394 -0.000000955 0.000000024 28 6 -0.000000320 -0.000000754 0.000000024 29 6 -0.000000762 -0.000000532 -0.000000091 30 6 -0.000000507 -0.000000325 -0.000000019 31 6 -0.000000601 -0.000000902 -0.000000060 32 1 0.000000928 0.000000839 0.000000087 33 1 -0.000000710 0.000001774 -0.000000121 34 1 0.000000502 -0.000000734 0.000000101 35 1 -0.000001503 -0.000001388 -0.000000090 36 1 -0.000000369 0.000000719 -0.000000081 37 1 0.000001507 -0.000000782 0.000000115 38 1 0.000001194 -0.000000782 0.000000117 39 1 0.000000728 -0.000001049 0.000000077 40 1 -0.000001329 -0.000000445 -0.000000095 41 1 -0.000000862 -0.000000204 -0.000000041 42 1 -0.000000333 0.000001551 -0.000000090 43 1 0.000000552 0.000001724 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001831 RMS 0.000000704 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 0.000000048 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 26 76 102 DE= 5.00D-12 DEPred=-6.02D-11 R=-8.31D-02 Trust test=-8.31D-02 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 Eigenvalues --- 0.00170 0.00221 0.00266 0.00431 0.00891 Eigenvalues --- 0.01288 0.01569 0.01589 0.01642 0.01816 Eigenvalues --- 0.01911 0.01936 0.01979 0.02029 0.02103 Eigenvalues --- 0.02128 0.02152 0.02159 0.02172 0.02200 Eigenvalues --- 0.02207 0.02223 0.02247 0.02271 0.02374 Eigenvalues --- 0.02471 0.02527 0.02581 0.02609 0.02805 Eigenvalues --- 0.03165 0.03472 0.04213 0.05135 0.05318 Eigenvalues --- 0.05701 0.05838 0.06396 0.06870 0.07170 Eigenvalues --- 0.07504 0.08061 0.09239 0.10450 0.12284 Eigenvalues --- 0.12783 0.14331 0.15674 0.15813 0.15924 Eigenvalues --- 0.15970 0.15998 0.16000 0.16006 0.16148 Eigenvalues --- 0.16333 0.17254 0.18422 0.19840 0.21122 Eigenvalues --- 0.22009 0.22524 0.22879 0.22963 0.23872 Eigenvalues --- 0.23990 0.24370 0.24599 0.24906 0.25007 Eigenvalues --- 0.25526 0.25910 0.26160 0.26530 0.27872 Eigenvalues --- 0.29125 0.29959 0.30760 0.31057 0.32561 Eigenvalues --- 0.33199 0.33681 0.34310 0.34645 0.34954 Eigenvalues --- 0.35007 0.35165 0.35264 0.35309 0.35417 Eigenvalues --- 0.35428 0.35507 0.35570 0.35836 0.35860 Eigenvalues --- 0.36041 0.36412 0.36514 0.40188 0.42182 Eigenvalues --- 0.42482 0.42657 0.44743 0.45833 0.46148 Eigenvalues --- 0.46528 0.47692 0.48210 0.49115 0.50022 Eigenvalues --- 0.50603 0.50957 0.52150 0.52900 0.53423 Eigenvalues --- 0.54089 0.56847 0.57419 0.58624 0.60763 Eigenvalues --- 0.64459 0.67709 1.28462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-4.27763708D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77737 0.22263 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002476 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 -0.00000 -0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 0.00000 -0.00000 0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 -0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 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-0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.041128D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.676002 5.266841 7.282251 2 9 0 -1.112114 8.030627 3.892274 3 9 0 3.895927 9.709994 3.958756 4 8 0 3.114756 5.646228 4.846702 5 1 0 3.306538 5.419899 3.914980 6 7 0 5.274081 7.430746 0.934977 7 7 0 4.410482 6.014527 2.459413 8 7 0 4.980435 7.078951 3.073772 9 7 0 2.050529 7.512673 8.466841 10 7 0 -0.484214 9.387397 15.401883 11 6 0 4.610215 6.276191 1.179751 12 6 0 5.484033 7.909615 2.148414 13 6 0 4.949461 7.185143 4.522128 14 6 0 3.544689 6.939802 5.041680 15 6 0 2.434323 8.036708 4.932858 16 6 0 1.071795 7.565206 4.585939 17 6 0 0.122050 8.444067 4.215723 18 6 0 0.362454 9.864356 4.399346 19 6 0 1.650040 10.255207 4.347639 20 6 0 2.671537 9.404772 4.441698 21 6 0 3.085519 7.562550 6.293822 22 6 0 2.306333 6.890283 7.353253 23 6 0 1.026433 5.483196 8.854813 24 6 0 1.324898 6.728187 9.334693 25 6 0 0.937757 7.281965 10.646717 26 6 0 0.400391 6.469926 11.652739 27 6 0 0.030950 7.006654 12.875464 28 6 0 0.201092 8.375260 13.112413 29 6 0 0.743903 9.195432 12.117781 30 6 0 1.108004 8.648377 10.897397 31 6 0 -0.177953 8.935565 14.378830 32 1 0 4.264305 5.609186 0.403768 33 1 0 5.980239 8.834815 2.399889 34 1 0 0.846365 6.508847 4.649444 35 1 0 -0.458741 10.489149 4.744785 36 1 0 3.720731 8.340002 6.705880 37 1 0 0.459423 4.694659 9.327270 38 1 0 0.277586 5.404645 11.490599 39 1 0 -0.383064 6.371221 13.650037 40 1 0 0.876365 10.255207 12.304002 41 1 0 1.529302 9.276663 10.121816 42 1 0 5.323230 8.167795 4.797205 43 1 0 5.598910 6.417461 4.951360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186911 0.000000 3 F 5.976228 5.282534 0.000000 4 O 2.854093 4.945980 4.232360 0.000000 5 H 3.744407 5.132338 4.330613 0.977809 0.000000 6 N 7.610292 7.063211 4.029580 4.811318 4.098189 7 N 5.594299 6.051183 4.021103 2.741112 1.921185 8 N 5.649276 6.220513 2.980224 2.945630 2.502402 9 N 2.566571 5.585450 5.343833 4.209704 5.164949 10 N 9.358095 11.606299 12.257033 11.762686 12.730270 11 C 6.846087 6.571215 4.474827 4.009960 3.148696 12 C 6.916765 6.823844 3.006789 4.244662 3.749790 13 C 4.691876 6.152581 2.793241 2.416558 2.486747 14 C 3.363175 4.919029 2.995005 1.377024 1.906902 15 C 3.710372 3.695953 2.425912 2.486927 2.940157 16 C 3.594112 2.338214 3.601277 2.814989 3.169638 17 C 4.681146 1.341161 3.988828 4.145157 4.401931 18 C 5.583341 2.407080 3.564180 5.056471 5.353078 19 C 5.787608 3.575697 2.343607 4.861804 5.129462 20 C 5.116865 4.062777 1.351119 3.806196 4.069382 21 C 2.869497 4.858668 3.274265 2.401521 3.209158 22 C 1.742964 4.996453 4.690437 2.912735 3.870938 23 C 1.715139 5.974076 7.076100 4.522458 5.441032 24 C 2.543880 6.103712 6.663487 4.951393 5.917077 25 C 3.990660 7.098237 7.705513 6.407429 7.375276 26 C 4.709115 8.059050 9.050646 7.373493 8.331936 27 C 6.084174 9.113332 10.087308 8.707562 9.671480 28 C 6.769669 9.319563 9.961063 9.179272 10.147449 29 C 6.299602 8.512376 8.761833 8.431274 9.386569 30 C 4.982639 7.374435 7.552767 7.046337 8.000673 31 C 8.201105 10.566902 11.214909 10.607692 11.575566 32 H 7.357312 6.851199 5.439693 4.589390 3.644415 33 H 7.422557 7.292146 2.745971 4.936089 4.594108 34 H 3.026970 2.593214 4.474843 2.434876 2.788852 35 H 6.186143 2.682909 4.493112 6.019481 6.368924 36 H 3.735966 5.600758 3.074779 3.328689 4.060503 37 H 2.447357 6.567921 8.110739 5.294503 6.158321 38 H 4.436750 8.158529 9.399845 7.228365 8.158724 39 H 6.782927 9.924670 11.107569 9.500477 10.454162 40 H 7.123286 8.925244 8.891465 9.047895 9.983067 41 H 4.915621 6.880181 6.616042 6.597011 7.520506 42 H 5.281407 6.500105 2.262426 3.352329 3.520838 43 H 4.705973 6.982965 3.837471 2.603224 2.706322 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193105 6.625934 6.152857 0.000000 10 N 15.693241 14.242255 13.681141 7.618026 0.000000 11 C 1.354116 1.321324 2.090168 7.821928 15.424068 12 C 1.321297 2.200134 1.341604 7.202016 14.610211 13 C 3.610174 2.432207 1.452574 4.906306 12.358957 14 C 4.482949 2.876427 2.439957 3.780532 11.382292 15 C 4.941100 3.756641 3.294872 3.593181 10.951836 16 C 5.568376 4.251300 4.219071 4.002759 11.078185 17 C 6.191408 5.232393 5.174118 4.760098 11.242224 18 C 6.484473 5.913633 5.553501 4.992447 11.045368 19 C 5.723418 5.400815 4.775234 4.964847 11.291786 20 C 4.792401 4.295014 3.551291 4.490821 11.405469 21 C 5.790026 4.342188 3.767400 2.407426 9.951373 22 C 7.091820 5.398524 5.049790 1.301108 8.877115 23 C 9.195611 7.255015 7.183383 2.306094 7.771034 24 C 9.308322 7.569650 7.258451 1.376635 6.866956 25 C 10.636905 8.983216 8.586848 2.458323 5.391331 26 C 11.812978 10.040192 9.744044 3.736338 4.832209 27 C 13.047816 11.342783 10.980701 4.875521 3.509434 28 C 13.225630 11.695231 11.193608 5.074034 2.595330 29 C 12.193922 10.809534 10.208907 4.227093 3.511474 30 C 10.866860 9.436265 8.869494 2.843551 4.834429 31 C 14.585141 13.101858 12.564247 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575384 16.179208 33 H 2.148496 3.228266 2.129973 7.348373 14.530876 34 H 5.852506 4.212305 4.460750 4.126766 11.210327 35 H 7.532178 6.996749 6.633729 5.386052 10.713927 36 H 6.045078 4.890406 4.045901 2.564182 9.715918 37 H 10.054734 8.032457 8.076548 3.348605 7.733897 38 H 11.852898 9.950633 9.785860 4.090259 5.633897 39 H 13.957028 12.179301 11.879620 5.838733 3.489486 40 H 12.512882 11.286686 10.589104 4.860448 3.493013 41 H 10.091026 8.812216 8.149551 2.474325 5.652045 42 H 3.932233 3.306802 2.067198 4.960442 12.152080 43 H 4.154948 2.790074 2.084567 5.113619 12.451439 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615602 1.517732 0.000000 15 C 4.681852 4.131587 2.686965 1.564595 0.000000 16 C 5.077804 5.052523 3.896770 2.591146 1.482953 17 C 5.836132 5.771505 4.998267 3.828769 2.454961 18 C 6.425278 5.926068 5.313558 4.369466 2.813819 19 C 5.884787 5.003788 4.510201 3.881146 2.424730 20 C 4.918007 3.924892 3.181534 2.682993 1.472790 21 C 5.489367 4.801847 2.599157 1.471908 1.581488 22 C 6.617939 6.182812 3.884371 2.622851 2.681228 23 C 8.507580 8.410320 6.087604 4.796175 4.887157 24 C 8.803447 8.386702 6.042106 4.837583 4.724320 25 C 10.204018 9.658350 7.322140 6.191091 5.954623 26 C 11.289094 10.874204 8.488297 7.335768 7.193642 27 C 12.581452 12.067354 9.695454 8.585977 8.361950 28 C 12.893211 12.179309 9.887183 8.853074 8.485698 29 C 11.962894 11.113525 8.911898 7.937472 7.471498 30 C 10.598368 9.810204 7.585638 6.568568 6.140765 31 C 14.290364 13.516424 11.247618 10.248097 9.841662 32 H 1.080138 3.134247 4.462508 4.878383 5.454755 33 H 3.148374 1.079562 2.878858 4.062270 4.430172 34 H 5.124399 5.452088 4.160407 2.760530 2.221777 35 H 7.493517 6.979377 6.341505 5.358494 3.797323 36 H 5.965619 4.905606 2.759031 2.181997 2.211434 37 H 9.279676 9.333735 7.032235 5.738102 5.863478 38 H 11.218059 10.984461 8.576489 7.390482 7.388047 39 H 13.433164 13.002954 10.602688 9.479152 9.311322 40 H 12.390447 11.395980 9.304459 8.417433 7.853836 41 H 9.922469 9.004658 6.886832 5.943945 5.411270 42 H 4.143975 2.666197 1.086726 2.175073 2.895060 43 H 3.901604 3.177456 1.093324 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640446 3.725281 4.037627 3.619202 2.644906 22 C 3.104454 4.126673 4.620535 4.559292 3.864348 23 C 4.749748 5.577259 6.283838 6.593602 6.128679 24 C 4.828594 5.531269 5.926171 6.116886 5.737504 25 C 6.068874 6.585860 6.784495 7.001850 6.783404 26 C 7.182624 7.699605 8.008452 8.321926 8.109904 27 C 8.373264 8.778700 8.951029 9.268135 9.157078 28 C 8.609011 8.897308 8.840870 9.080469 9.074376 29 C 7.713222 7.962021 7.756752 7.894258 7.917187 30 C 6.403833 6.757116 6.652753 6.765725 6.685269 31 C 9.966968 10.179406 10.037170 10.281430 10.348253 32 H 5.613260 6.302842 7.021080 6.631290 5.766130 33 H 5.521190 6.145593 6.051222 4.955992 3.929547 34 H 1.082010 2.111355 3.399436 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480133 4.377467 4.349917 3.676557 2.713128 37 H 5.576312 6.348212 7.142801 7.558702 7.137747 38 H 7.278263 7.885816 8.377475 8.742622 8.450978 39 H 9.257434 9.672544 9.916303 10.283650 10.164965 40 H 8.175744 8.322829 7.930980 7.993890 8.109359 41 H 5.812429 6.128256 5.869717 5.857751 5.795245 42 H 4.299122 5.240871 5.257939 4.248732 2.947537 43 H 4.684615 5.885939 6.293352 5.539525 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862027 3.587941 2.540542 1.475791 0.000000 26 C 6.092760 4.721747 3.032154 2.508934 1.400089 27 C 7.277184 5.973752 4.413337 3.780067 2.421860 28 C 7.448060 6.309130 5.212713 4.271647 2.796002 29 C 6.485982 5.518661 4.950503 3.764364 2.421356 30 C 5.126644 4.133744 3.767913 2.485200 1.399609 31 C 8.826254 7.727456 6.624512 5.707399 4.231768 32 H 6.316479 7.332818 9.050958 9.468563 10.898721 33 H 5.016052 6.466422 8.799976 8.614034 9.790207 34 H 2.971209 3.096383 4.332380 4.714728 6.047591 35 H 4.850389 5.234652 6.645121 6.196246 6.860688 36 H 1.085227 2.126335 4.476437 3.904948 4.939088 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288682 4.841545 2.741224 2.737984 2.161548 39 H 8.219746 6.866714 5.076361 4.654756 3.404988 40 H 6.946439 6.154464 5.889950 4.632262 3.404487 41 H 4.473649 3.736780 4.030951 2.675085 2.145756 42 H 2.759264 4.155369 6.491049 6.216746 7.364365 43 H 3.070923 4.102891 6.084187 6.130035 7.410183 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925186 13.244524 13.626098 12.746470 11.371683 33 H 11.060861 12.184986 12.180637 11.044758 9.796993 34 H 7.017589 8.281311 8.690324 7.937525 6.609309 35 H 8.038165 8.858640 8.655698 7.581631 6.610429 36 H 6.244458 7.311365 7.309772 6.235538 4.948762 37 H 2.926237 4.256594 5.285912 5.303286 4.303236 38 H 1.084525 2.131927 3.385363 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405001 3.871143 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609033 9.727011 9.768421 8.695810 7.430440 43 H 8.481499 9.702615 9.978587 9.090973 7.778211 31 32 33 34 35 31 C 0.000000 32 H 15.036649 0.000000 33 H 13.469540 4.163365 0.000000 34 H 10.079640 5.524261 6.068549 0.000000 35 H 9.762545 8.060126 7.049526 4.189892 0.000000 36 H 8.627200 6.889808 4.887922 3.980457 5.092417 37 H 6.626446 9.743838 9.777981 5.032202 7.444347 38 H 4.584407 11.783615 11.266203 6.952997 8.479408 39 H 2.673774 14.058534 13.157764 9.085214 9.811553 40 H 2.675435 13.216626 11.232030 8.522228 7.679778 41 H 4.599264 10.741094 8.923801 6.170419 5.859599 42 H 11.075199 5.193273 2.573655 4.776637 6.230781 43 H 11.339761 4.807814 3.535395 4.763002 7.301811 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585218 2.284105 0.000000 39 H 8.302923 4.712426 2.456400 0.000000 40 H 6.564860 6.320955 4.954605 4.299223 0.000000 41 H 4.165131 4.771866 4.293353 4.954500 2.479074 42 H 2.498140 7.499385 8.825817 10.684667 8.971282 43 H 3.209682 6.966416 8.491403 10.557136 9.544216 41 42 43 41 H 0.000000 42 H 6.631363 0.000000 43 H 7.174285 1.778603 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): 0.3240890 0.0641936 0.0618321 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 2862.2143122214 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 = 2862.1802199811 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000008 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2310 1641. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2207 202. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001122 -0.000000281 0.000000046 2 9 -0.000000201 -0.000001799 0.000000007 3 9 -0.000000961 0.000000816 -0.000000167 4 8 0.000000958 0.000000515 0.000000109 5 1 0.000001097 0.000000430 0.000000026 6 7 -0.000000067 0.000001313 -0.000000132 7 7 0.000000856 0.000001026 -0.000000044 8 7 0.000000130 0.000001337 0.000000133 9 7 0.000000153 -0.000000068 0.000000097 10 7 -0.000000793 -0.000001023 -0.000000029 11 6 0.000000599 0.000000978 -0.000000038 12 6 -0.000000141 0.000001470 0.000000049 13 6 0.000000033 0.000001355 0.000000025 14 6 0.000000267 0.000000687 -0.000000005 15 6 -0.000000096 -0.000000196 0.000000024 16 6 -0.000000122 -0.000000628 0.000000023 17 6 -0.000000515 -0.000001062 -0.000000024 18 6 -0.000001066 -0.000000945 -0.000000083 19 6 -0.000001724 -0.000000424 -0.000000082 20 6 -0.000000971 0.000000251 0.000000017 21 6 0.000000071 0.000000409 -0.000000069 22 6 0.000000290 0.000000141 0.000000094 23 6 0.000001074 -0.000000476 0.000000044 24 6 0.000000517 -0.000000270 -0.000000042 25 6 0.000000184 -0.000000499 0.000000069 26 6 0.000000609 -0.000000675 0.000000045 27 6 0.000000385 -0.000000639 0.000000073 28 6 -0.000000334 -0.000000724 0.000000019 29 6 -0.000000823 -0.000000657 0.000000156 30 6 -0.000000497 -0.000000427 -0.000000020 31 6 -0.000000554 -0.000001045 -0.000000195 32 1 0.000000965 0.000000818 0.000000026 33 1 -0.000000694 0.000001853 -0.000000078 34 1 0.000000533 -0.000000814 0.000000042 35 1 -0.000001455 -0.000001455 -0.000000110 36 1 -0.000000377 0.000000837 -0.000000012 37 1 0.000001478 -0.000000796 0.000000124 38 1 0.000001131 -0.000000821 0.000000073 39 1 0.000000677 -0.000001050 0.000000063 40 1 -0.000001259 -0.000000487 -0.000000083 41 1 -0.000000788 -0.000000198 -0.000000096 42 1 -0.000000317 0.000001567 -0.000000056 43 1 0.000000626 0.000001658 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001853 RMS 0.000000700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000080 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 26 76 103 DE= 3.09D-11 DEPred=-1.04D-11 R=-2.97D+00 Trust test=-2.97D+00 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 Eigenvalues --- 0.00143 0.00240 0.00319 0.00501 0.00899 Eigenvalues --- 0.01302 0.01559 0.01625 0.01631 0.01815 Eigenvalues --- 0.01928 0.01936 0.01998 0.02034 0.02103 Eigenvalues --- 0.02124 0.02152 0.02161 0.02175 0.02200 Eigenvalues --- 0.02208 0.02226 0.02259 0.02271 0.02384 Eigenvalues --- 0.02480 0.02534 0.02581 0.02608 0.02820 Eigenvalues --- 0.03168 0.03420 0.04512 0.05075 0.05336 Eigenvalues --- 0.05730 0.05881 0.06430 0.06864 0.07143 Eigenvalues --- 0.07502 0.08114 0.09257 0.10507 0.12249 Eigenvalues --- 0.12700 0.14596 0.15632 0.15822 0.15911 Eigenvalues --- 0.15975 0.15998 0.16001 0.16007 0.16146 Eigenvalues --- 0.16373 0.17345 0.18465 0.19957 0.21133 Eigenvalues --- 0.21994 0.22501 0.22876 0.22976 0.23854 Eigenvalues --- 0.24035 0.24412 0.24579 0.24922 0.25007 Eigenvalues --- 0.25678 0.25909 0.26301 0.26763 0.28016 Eigenvalues --- 0.29127 0.29951 0.30791 0.31347 0.32586 Eigenvalues --- 0.33207 0.33882 0.34326 0.34654 0.34919 Eigenvalues --- 0.34987 0.35162 0.35265 0.35300 0.35414 Eigenvalues --- 0.35428 0.35499 0.35569 0.35814 0.35855 Eigenvalues --- 0.36049 0.36424 0.36595 0.40199 0.42207 Eigenvalues --- 0.42467 0.42623 0.44297 0.45839 0.46265 Eigenvalues --- 0.46514 0.47562 0.48156 0.49058 0.49938 Eigenvalues --- 0.50598 0.50964 0.52291 0.52880 0.53412 Eigenvalues --- 0.54023 0.56878 0.57400 0.58572 0.60766 Eigenvalues --- 0.64472 0.67263 1.28483 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.24770811D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50627 0.49373 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 -0.00000 0.00000 3.29372 R2 3.24114 0.00000 -0.00000 0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 -0.00000 0.00000 -0.00000 2.53443 R4 2.55325 0.00000 -0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 -0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 0.00000 -0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 0.00000 -0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 0.00000 -0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 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-0.00000 -0.00000 0.00000 0.00000 0.00100 D110 -3.14138 0.00000 -0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 -0.00000 0.00000 0.00000 0.00191 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 0.000036 0.000004 NO Predicted change in Energy=-2.908903D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675941 5.266867 7.282232 2 9 0 -1.112112 8.030601 3.892195 3 9 0 3.895917 9.710001 3.958757 4 8 0 3.114753 5.646233 4.846710 5 1 0 3.306549 5.419898 3.914993 6 7 0 5.274111 7.430740 0.934999 7 7 0 4.410509 6.014523 2.459435 8 7 0 4.980446 7.078956 3.073793 9 7 0 2.050512 7.512681 8.466842 10 7 0 -0.484134 9.387370 15.401928 11 6 0 4.610253 6.276180 1.179772 12 6 0 5.484048 7.909617 2.148436 13 6 0 4.949454 7.185156 4.522148 14 6 0 3.544677 6.939811 5.041685 15 6 0 2.434307 8.036710 4.932842 16 6 0 1.071787 7.565198 4.585903 17 6 0 0.122043 8.444051 4.215665 18 6 0 0.362435 9.864343 4.399284 19 6 0 1.650019 10.255201 4.347598 20 6 0 2.671520 9.404773 4.441679 21 6 0 3.085488 7.562564 6.293818 22 6 0 2.306298 6.890298 7.353246 23 6 0 1.026384 5.483218 8.854799 24 6 0 1.324873 6.728198 9.334690 25 6 0 0.937752 7.281968 10.646724 26 6 0 0.400386 6.469926 11.652743 27 6 0 0.030966 7.006647 12.875477 28 6 0 0.201130 8.375247 13.112440 29 6 0 0.743941 9.195422 12.117810 30 6 0 1.108021 8.648375 10.897416 31 6 0 -0.177892 8.935544 14.378867 32 1 0 4.264356 5.609168 0.403790 33 1 0 5.980242 8.834824 2.399910 34 1 0 0.846363 6.508838 4.649407 35 1 0 -0.458770 10.489133 4.744704 36 1 0 3.720691 8.340023 6.705878 37 1 0 0.459364 4.694685 9.327251 38 1 0 0.277565 5.404649 11.490593 39 1 0 -0.383048 6.371211 13.650048 40 1 0 0.876419 10.255194 12.304040 41 1 0 1.529319 9.276664 10.121837 42 1 0 5.323216 8.167811 4.797224 43 1 0 5.598902 6.417480 4.951392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186889 0.000000 3 F 5.976221 5.282534 0.000000 4 O 2.854096 4.945977 4.232362 0.000000 5 H 3.744408 5.132334 4.330618 0.977809 0.000000 6 N 7.610292 7.063193 4.029586 4.811318 4.098189 7 N 5.594303 6.051175 4.021111 2.741114 1.921186 8 N 5.649281 6.220504 2.980229 2.945630 2.502403 9 N 2.566571 5.585501 5.343834 4.209702 5.164949 10 N 9.358095 11.606426 12.257043 11.762683 12.730270 11 C 6.846087 6.571201 4.474836 4.009961 3.148697 12 C 6.916767 6.823830 3.006793 4.244662 3.749790 13 C 4.691885 6.152577 2.793241 2.416558 2.486747 14 C 3.363178 4.919028 2.995005 1.377024 1.906902 15 C 3.710362 3.695953 2.425912 2.486926 2.940157 16 C 3.594095 2.338214 3.601278 2.814988 3.169636 17 C 4.681125 1.341161 3.988829 4.145155 4.401929 18 C 5.583321 2.407081 3.564180 5.056471 5.353077 19 C 5.787592 3.575697 2.343607 4.861804 5.129463 20 C 5.116854 4.062777 1.351119 3.806196 4.069384 21 C 2.869497 4.858672 3.274261 2.401521 3.209158 22 C 1.742964 4.996468 4.690434 2.912734 3.870938 23 C 1.715139 5.974091 7.076096 4.522459 5.441033 24 C 2.543880 6.103761 6.663488 4.951392 5.917077 25 C 3.990660 7.098313 7.705517 6.407427 7.375276 26 C 4.709115 8.059123 9.050649 7.373489 8.331933 27 C 6.084174 9.113422 10.087312 8.707558 9.671478 28 C 6.769669 9.319673 9.961071 9.179270 10.147450 29 C 6.299603 8.512490 8.761843 8.431274 9.386572 30 C 4.982639 7.374534 7.552775 7.046337 8.000676 31 C 8.201105 10.567023 11.214918 10.607690 11.575566 32 H 7.357311 6.851183 5.439703 4.589391 3.644416 33 H 7.422560 7.292131 2.745970 4.936089 4.594108 34 H 3.026955 2.593213 4.474843 2.434873 2.788847 35 H 6.186122 2.682910 4.493112 6.019481 6.368923 36 H 3.735970 5.600762 3.074771 3.328689 4.060503 37 H 2.447357 6.567930 8.110735 5.294505 6.158322 38 H 4.436749 8.158583 9.399845 7.228359 8.158718 39 H 6.782927 9.924757 11.107573 9.500472 10.454158 40 H 7.123286 8.925369 8.891477 9.047896 9.983072 41 H 4.915621 6.880281 6.616051 6.597014 7.520512 42 H 5.281416 6.500103 2.262423 3.352329 3.520838 43 H 4.705990 6.982962 3.837471 2.603224 2.706321 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193105 6.625935 6.152853 0.000000 10 N 15.693242 14.242253 13.681130 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821930 15.424072 12 C 1.321297 2.200134 1.341604 7.202013 14.610202 13 C 3.610174 2.432207 1.452574 4.906297 12.358934 14 C 4.482948 2.876429 2.439957 3.780530 11.382289 15 C 4.941096 3.756642 3.294871 3.593197 10.951865 16 C 5.568367 4.251297 4.219066 4.002792 11.078249 17 C 6.191395 5.232389 5.174111 4.760141 11.242321 18 C 6.484463 5.913632 5.553497 4.992489 11.045468 19 C 5.723412 5.400816 4.775233 4.964875 11.291854 20 C 4.792399 4.295017 3.551292 4.490836 11.405504 21 C 5.790025 4.342189 3.767400 2.407426 9.951371 22 C 7.091819 5.398526 5.049790 1.301108 8.877114 23 C 9.195611 7.255017 7.183384 2.306094 7.771034 24 C 9.308322 7.569651 7.258448 1.376635 6.866956 25 C 10.636905 8.983216 8.586843 2.458322 5.391330 26 C 11.812976 10.040189 9.744036 3.736338 4.832209 27 C 13.047814 11.342780 10.980692 4.875521 3.509434 28 C 13.225630 11.695230 11.193599 5.074033 2.595330 29 C 12.193925 10.809536 10.208900 4.227093 3.511473 30 C 10.866863 9.436267 8.869489 2.843551 4.834429 31 C 14.585142 13.101857 12.564237 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575388 16.179219 33 H 2.148496 3.228266 2.129973 7.348368 14.530862 34 H 5.852494 4.212299 4.460744 4.126801 11.210392 35 H 7.532167 6.996747 6.633726 5.386100 10.714054 36 H 6.045077 4.890408 4.045901 2.564173 9.715903 37 H 10.054735 8.032461 8.076551 3.348605 7.733898 38 H 11.852894 9.950628 9.785852 4.090258 5.633898 39 H 13.957024 12.179296 11.879610 5.838732 3.489487 40 H 12.512887 11.286689 10.589098 4.860449 3.493012 41 H 10.091031 8.812221 8.149548 2.474326 5.652045 42 H 3.932234 3.306802 2.067198 4.960432 12.152053 43 H 4.154949 2.790072 2.084566 5.113602 12.451397 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615601 1.517732 0.000000 15 C 4.681851 4.131584 2.686965 1.564594 0.000000 16 C 5.077798 5.052516 3.896768 2.591145 1.482953 17 C 5.836123 5.771494 4.998265 3.828769 2.454961 18 C 6.425272 5.926060 5.313557 4.369466 2.813820 19 C 5.884786 5.003784 4.510201 3.881146 2.424731 20 C 4.918009 3.924891 3.181535 2.682993 1.472790 21 C 5.489367 4.801846 2.599158 1.471908 1.581489 22 C 6.617940 6.182811 3.884370 2.622851 2.681232 23 C 8.507581 8.410320 6.087605 4.796176 4.887158 24 C 8.803449 8.386700 6.042099 4.837582 4.724332 25 C 10.204021 9.658346 7.322128 6.191090 5.954642 26 C 11.289093 10.874198 8.488284 7.335765 7.193658 27 C 12.581453 12.067348 9.695437 8.585973 8.361970 28 C 12.893215 12.179303 9.887164 8.853071 8.485724 29 C 11.962901 11.113520 8.911879 7.937471 7.471527 30 C 10.598374 9.810201 7.585622 6.568567 6.140791 31 C 14.290369 13.516417 11.247597 10.248094 9.841691 32 H 1.080138 3.134247 4.462508 4.878383 5.454755 33 H 3.148375 1.079562 2.878858 4.062269 4.430168 34 H 5.124389 5.452079 4.160404 2.760529 2.221777 35 H 7.493510 6.979369 6.341505 5.358496 3.797324 36 H 5.965619 4.905605 2.759032 2.181997 2.211434 37 H 9.279678 9.333736 7.032238 5.738103 5.863477 38 H 11.218055 10.984454 8.576478 7.390477 7.388057 39 H 13.433163 13.002946 10.602671 9.479148 9.311341 40 H 12.390456 11.395976 9.304439 8.417432 7.853869 41 H 9.922479 9.004656 6.886817 5.943946 5.411300 42 H 4.143976 2.666197 1.086726 2.175073 2.895060 43 H 3.901603 3.177457 1.093325 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640449 3.725284 4.037631 3.619204 2.644905 22 C 3.104464 4.126686 4.620546 4.559298 3.864350 23 C 4.749755 5.577269 6.283844 6.593603 6.128679 24 C 4.828623 5.531308 5.926207 6.116908 5.737515 25 C 6.068915 6.585920 6.784553 7.001888 6.783424 26 C 7.182661 7.699660 8.008506 8.321961 8.109922 27 C 8.373310 8.778768 8.951098 9.268180 9.157101 28 C 8.609068 8.897392 8.840956 9.080527 9.074406 29 C 7.713283 7.962111 7.756845 7.894321 7.917220 30 C 6.403888 6.757196 6.652834 6.765780 6.685298 31 C 9.967029 10.179499 10.037265 10.281494 10.348286 32 H 5.613255 6.302833 7.021074 6.631289 5.766133 33 H 5.521182 6.145581 6.051212 4.955985 3.929542 34 H 1.082010 2.111355 3.399436 3.843460 3.429401 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377471 4.349921 3.676557 2.713126 37 H 5.576315 6.348216 7.142802 7.558700 7.137744 38 H 7.278289 7.885856 8.377514 8.742646 8.450989 39 H 9.257476 9.672609 9.916368 10.283692 10.164987 40 H 8.175811 8.322929 7.931086 7.993963 8.109398 41 H 5.812488 6.128339 5.869804 5.857811 5.795277 42 H 4.299121 5.240870 5.257939 4.248733 2.947537 43 H 4.684614 5.885938 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032154 2.508934 1.400089 27 C 7.277183 5.973752 4.413338 3.780067 2.421860 28 C 7.448059 6.309130 5.212714 4.271647 2.796002 29 C 6.485981 5.518661 4.950503 3.764364 2.421356 30 C 5.126644 4.133744 3.767913 2.485200 1.399609 31 C 8.826253 7.727456 6.624512 5.707398 4.231768 32 H 6.316480 7.332819 9.050960 9.468567 10.898728 33 H 5.016051 6.466420 8.799975 8.614030 9.790200 34 H 2.971213 3.096396 4.332392 4.714760 6.047635 35 H 4.850394 5.234664 6.645130 6.196288 6.860760 36 H 1.085227 2.126333 4.476437 3.904942 4.939078 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288681 4.841544 2.741225 2.737984 2.161548 39 H 8.219744 6.866713 5.076362 4.654756 3.404988 40 H 6.946439 6.154465 5.889950 4.632262 3.404487 41 H 4.473649 3.736781 4.030951 2.675085 2.145756 42 H 2.759265 4.155367 6.491049 6.216738 7.364351 43 H 3.070924 4.102889 6.084188 6.130022 7.410160 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786153 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925189 13.244528 13.626107 12.746482 11.371694 33 H 11.060853 12.184976 12.180626 11.044748 9.796985 34 H 7.017629 8.281360 8.690381 7.937586 6.609365 35 H 8.038232 8.858726 8.655807 7.581748 6.610529 36 H 6.244450 7.311355 7.309759 6.235523 4.948749 37 H 2.926238 4.256595 5.285913 5.303285 4.303236 38 H 1.084525 2.131928 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609019 9.726993 9.768399 8.695788 7.430421 43 H 8.481475 9.702585 9.978552 9.090938 7.778182 31 32 33 34 35 31 C 0.000000 32 H 15.036659 0.000000 33 H 13.469527 4.163366 0.000000 34 H 10.079701 5.524251 6.068539 0.000000 35 H 9.762665 8.060119 7.049516 4.189893 0.000000 36 H 8.627186 6.889809 4.887920 3.980461 5.092423 37 H 6.626446 9.743840 9.777981 5.032211 7.444349 38 H 4.584407 11.783613 11.266195 6.953027 8.479457 39 H 2.673774 14.058536 13.157753 9.085259 9.811635 40 H 2.675435 13.216642 11.232020 8.522294 7.679911 41 H 4.599264 10.741108 8.923794 6.170477 5.859705 42 H 11.075174 5.193274 2.573656 4.776636 6.230783 43 H 11.339721 4.807813 3.535397 4.763000 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585213 2.284107 0.000000 39 H 8.302914 4.712427 2.456400 0.000000 40 H 6.564844 6.320954 4.954605 4.299223 0.000000 41 H 4.165115 4.771865 4.293353 4.954500 2.479074 42 H 2.498141 7.499387 8.825806 10.684649 8.971258 43 H 3.209684 6.966421 8.491384 10.557106 9.544178 41 42 43 41 H 0.000000 42 H 6.631344 0.000000 43 H 7.174256 1.778603 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): 0.3240872 0.0641933 0.0618321 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 2862.2130410202 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 = 2862.1789488094 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000034 0.000016 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 981. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2310 1641. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 981. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2740 1276. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001214 -0.000000195 0.000000103 2 9 -0.000000294 -0.000001802 0.000000036 3 9 -0.000001304 0.000000691 -0.000000048 4 8 0.000000968 0.000000394 0.000000085 5 1 0.000001077 0.000000498 0.000000015 6 7 0.000000119 0.000001286 0.000000036 7 7 0.000000711 0.000000947 0.000000183 8 7 0.000000186 0.000001106 -0.000000180 9 7 -0.000000019 0.000000043 -0.000000038 10 7 -0.000000851 -0.000001023 -0.000000023 11 6 0.000000581 0.000001229 0.000000025 12 6 -0.000000318 0.000001664 -0.000000054 13 6 0.000000250 0.000001326 0.000000036 14 6 0.000000411 0.000000562 -0.000000039 15 6 -0.000000327 0.000000300 0.000000031 16 6 0.000000032 -0.000000723 -0.000000041 17 6 -0.000000484 -0.000001048 -0.000000019 18 6 -0.000001215 -0.000001118 -0.000000104 19 6 -0.000001225 -0.000000410 -0.000000053 20 6 -0.000000843 0.000000240 -0.000000170 21 6 0.000000034 0.000000517 -0.000000024 22 6 0.000000388 0.000000022 0.000000019 23 6 0.000001131 -0.000000550 0.000000167 24 6 0.000000441 -0.000000370 0.000000036 25 6 0.000000223 -0.000000473 -0.000000002 26 6 0.000000623 -0.000000759 0.000000133 27 6 0.000000371 -0.000000927 0.000000016 28 6 -0.000000358 -0.000000723 0.000000071 29 6 -0.000000766 -0.000000545 -0.000000073 30 6 -0.000000499 -0.000000330 -0.000000035 31 6 -0.000000570 -0.000000940 -0.000000096 32 1 0.000000939 0.000000821 0.000000072 33 1 -0.000000685 0.000001786 -0.000000115 34 1 0.000000511 -0.000000798 0.000000090 35 1 -0.000001547 -0.000001396 -0.000000038 36 1 -0.000000382 0.000000735 -0.000000066 37 1 0.000001519 -0.000000768 0.000000110 38 1 0.000001180 -0.000000782 0.000000104 39 1 0.000000710 -0.000001046 0.000000062 40 1 -0.000001320 -0.000000448 -0.000000098 41 1 -0.000000840 -0.000000213 -0.000000041 42 1 -0.000000328 0.000001513 -0.000000084 43 1 0.000000557 0.000001706 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001802 RMS 0.000000703 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 0.000000047 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 26 76 104 DE= 1.36D-12 DEPred=-2.91D-11 R=-4.69D-02 Trust test=-4.69D-02 RLast= 8.54D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00180 0.00212 0.00332 0.00517 0.00874 Eigenvalues --- 0.01279 0.01565 0.01615 0.01658 0.01817 Eigenvalues --- 0.01898 0.01937 0.01971 0.02030 0.02103 Eigenvalues --- 0.02122 0.02150 0.02154 0.02170 0.02200 Eigenvalues --- 0.02206 0.02222 0.02252 0.02271 0.02374 Eigenvalues --- 0.02479 0.02536 0.02582 0.02610 0.02847 Eigenvalues --- 0.03142 0.03545 0.04359 0.04942 0.05326 Eigenvalues --- 0.05751 0.05848 0.06399 0.06891 0.07211 Eigenvalues --- 0.07608 0.08067 0.09240 0.10499 0.12269 Eigenvalues --- 0.12856 0.14591 0.15602 0.15815 0.15916 Eigenvalues --- 0.15968 0.15998 0.16000 0.16006 0.16149 Eigenvalues --- 0.16377 0.17278 0.18568 0.19868 0.21082 Eigenvalues --- 0.22000 0.22582 0.22878 0.23033 0.23847 Eigenvalues --- 0.24038 0.24411 0.24564 0.24928 0.25006 Eigenvalues --- 0.25624 0.25911 0.26218 0.26757 0.28062 Eigenvalues --- 0.29204 0.29973 0.30774 0.31238 0.32579 Eigenvalues --- 0.33201 0.33923 0.34319 0.34638 0.34991 Eigenvalues --- 0.35020 0.35183 0.35266 0.35294 0.35417 Eigenvalues --- 0.35429 0.35501 0.35568 0.35840 0.35851 Eigenvalues --- 0.36046 0.36447 0.36623 0.40095 0.42296 Eigenvalues --- 0.42490 0.42852 0.43956 0.45834 0.46153 Eigenvalues --- 0.46585 0.47792 0.48216 0.49051 0.50042 Eigenvalues --- 0.50583 0.50980 0.52348 0.52881 0.53632 Eigenvalues --- 0.54090 0.56827 0.57638 0.58640 0.60855 Eigenvalues --- 0.64507 0.67310 1.28469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-3.84511611D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80201559D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 0.00000 0.00000 3.29373 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 -0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 -0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95665 0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 -0.00000 0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 -0.00000 0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 -0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54469 R30 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 -0.00000 0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 0.00000 0.00000 0.00000 0.00000 2.79109 R33 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 -0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 -0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86620 -0.00000 0.00000 -0.00000 -0.00000 1.86619 A3 1.79354 -0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 -0.00000 0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 -0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12358 A12 1.92772 -0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90441 0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 -0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 -0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 0.00000 0.00000 0.00000 0.00000 2.01216 A23 2.00480 0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11733 0.00000 0.00000 -0.00000 -0.00000 2.11732 A25 2.10779 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0.00000 0.00000 0.00000 0.00000 -0.21401 D60 -2.55878 0.00000 0.00000 0.00000 0.00000 -2.55877 D61 2.28536 0.00000 0.00000 -0.00000 -0.00000 2.28536 D62 -0.05941 0.00000 0.00000 0.00000 0.00000 -0.05941 D63 3.13514 0.00000 0.00000 0.00000 0.00000 3.13515 D64 -0.20060 0.00000 0.00000 0.00000 0.00000 -0.20060 D65 -0.02372 -0.00000 0.00000 -0.00000 -0.00000 -0.02372 D66 2.92372 -0.00000 0.00000 -0.00000 -0.00000 2.92372 D67 -2.82753 -0.00000 0.00000 -0.00000 -0.00000 -2.82753 D68 0.50822 -0.00000 0.00000 -0.00000 -0.00000 0.50822 D69 0.50432 -0.00000 0.00000 0.00000 0.00000 0.50432 D70 -2.44311 0.00000 0.00000 0.00000 0.00000 -2.44311 D71 -0.26954 -0.00000 0.00000 -0.00000 -0.00000 -0.26954 D72 2.66466 -0.00000 0.00000 -0.00000 -0.00000 2.66466 D73 2.75024 0.00000 0.00000 -0.00000 -0.00000 2.75024 D74 -0.25929 -0.00000 0.00000 0.00000 0.00000 -0.25929 D75 -0.08368 0.00000 0.00000 0.00005 0.00005 -0.08363 D76 3.04323 0.00000 0.00000 0.00005 0.00005 3.04327 D77 1.24514 0.00000 0.00000 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-0.00717 D96 3.13519 0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D100 -0.01126 0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 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 0.000047 0.000004 NO Predicted change in Energy=-1.775175D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.676020 5.266833 7.282256 2 9 0 -1.112115 8.030638 3.892296 3 9 0 3.895931 9.709992 3.958754 4 8 0 3.114755 5.646226 4.846699 5 1 0 3.306533 5.419900 3.914976 6 7 0 5.274073 7.430747 0.934971 7 7 0 4.410476 6.014527 2.459408 8 7 0 4.980431 7.078949 3.073766 9 7 0 2.050532 7.512671 8.466840 10 7 0 -0.484236 9.387404 15.401871 11 6 0 4.610206 6.276192 1.179745 12 6 0 5.484030 7.909613 2.148408 13 6 0 4.949462 7.185139 4.522123 14 6 0 3.544691 6.939800 5.041679 15 6 0 2.434328 8.036708 4.932862 16 6 0 1.071797 7.565210 4.585949 17 6 0 0.122052 8.444074 4.215739 18 6 0 0.362461 9.864363 4.399364 19 6 0 1.650048 10.255210 4.347651 20 6 0 2.671543 9.404773 4.441703 21 6 0 3.085527 7.562547 6.293823 22 6 0 2.306341 6.890280 7.353255 23 6 0 1.026448 5.483190 8.854817 24 6 0 1.324904 6.728184 9.334693 25 6 0 0.937757 7.281964 10.646715 26 6 0 0.400395 6.469925 11.652739 27 6 0 0.030949 7.006655 12.875461 28 6 0 0.201082 8.375263 13.112406 29 6 0 0.743889 9.195435 12.117772 30 6 0 1.107995 8.648378 10.897390 31 6 0 -0.177969 8.935569 14.378820 32 1 0 4.264293 5.609188 0.403762 33 1 0 5.980237 8.834812 2.399883 34 1 0 0.846365 6.508852 4.649454 35 1 0 -0.458731 10.489157 4.744808 36 1 0 3.720742 8.339996 6.705881 37 1 0 0.459442 4.694651 9.327276 38 1 0 0.277598 5.404643 11.490602 39 1 0 -0.383062 6.371222 13.650036 40 1 0 0.876343 10.255212 12.303989 41 1 0 1.529291 9.276664 10.121808 42 1 0 5.323234 8.167789 4.797200 43 1 0 5.598911 6.417455 4.951351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186920 0.000000 3 F 5.976230 5.282534 0.000000 4 O 2.854091 4.945981 4.232360 0.000000 5 H 3.744406 5.132340 4.330611 0.977809 0.000000 6 N 7.610292 7.063217 4.029578 4.811318 4.098189 7 N 5.594298 6.051188 4.021102 2.741113 1.921185 8 N 5.649273 6.220516 2.980223 2.945630 2.502402 9 N 2.566571 5.585434 5.343833 4.209704 5.164948 10 N 9.358095 11.606263 12.257032 11.762686 12.730269 11 C 6.846086 6.571223 4.474825 4.009961 3.148697 12 C 6.916764 6.823849 3.006788 4.244662 3.749790 13 C 4.691872 6.152582 2.793241 2.416558 2.486748 14 C 3.363174 4.919029 2.995006 1.377024 1.906902 15 C 3.710376 3.695953 2.425911 2.486927 2.940156 16 C 3.594119 2.338214 3.601277 2.814990 3.169638 17 C 4.681154 1.341161 3.988828 4.145158 4.401932 18 C 5.583349 2.407080 3.564180 5.056472 5.353078 19 C 5.787615 3.575697 2.343607 4.861805 5.129461 20 C 5.116870 4.062777 1.351119 3.806196 4.069381 21 C 2.869496 4.858666 3.274267 2.401522 3.209158 22 C 1.742964 4.996448 4.690438 2.912735 3.870938 23 C 1.715139 5.974073 7.076102 4.522457 5.441031 24 C 2.543880 6.103698 6.663488 4.951392 5.917076 25 C 3.990660 7.098216 7.705513 6.407429 7.375276 26 C 4.709115 8.059031 9.050647 7.373494 8.331936 27 C 6.084174 9.113308 10.087308 8.707562 9.671480 28 C 6.769669 9.319532 9.961062 9.179273 10.147449 29 C 6.299602 8.512341 8.761833 8.431274 9.386568 30 C 4.982639 7.374404 7.552767 7.046337 8.000671 31 C 8.201104 10.566868 11.214908 10.607692 11.575565 32 H 7.357313 6.851208 5.439692 4.589390 3.644415 33 H 7.422555 7.292149 2.745969 4.936089 4.594108 34 H 3.026976 2.593215 4.474843 2.434876 2.788853 35 H 6.186151 2.682909 4.493112 6.019481 6.368924 36 H 3.735964 5.600756 3.074782 3.328689 4.060503 37 H 2.447357 6.567922 8.110741 5.294502 6.158319 38 H 4.436750 8.158517 9.399846 7.228366 8.158725 39 H 6.782927 9.924649 11.107569 9.500477 10.454162 40 H 7.123286 8.925204 8.891463 9.047895 9.983065 41 H 4.915621 6.880147 6.616041 6.597011 7.520504 42 H 5.281404 6.500106 2.262427 3.352329 3.520838 43 H 4.705967 6.982966 3.837472 2.603224 2.706324 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193106 6.625935 6.152858 0.000000 10 N 15.693241 14.242256 13.681144 7.618026 0.000000 11 C 1.354116 1.321324 2.090168 7.821929 15.424067 12 C 1.321297 2.200134 1.341604 7.202017 14.610213 13 C 3.610174 2.432208 1.452574 4.906309 12.358963 14 C 4.482950 2.876428 2.439957 3.780532 11.382293 15 C 4.941100 3.756641 3.294872 3.593176 10.951828 16 C 5.568379 4.251303 4.219072 4.002749 11.078167 17 C 6.191413 5.232397 5.174120 4.760085 11.242197 18 C 6.484477 5.913636 5.553502 4.992434 11.045340 19 C 5.723420 5.400817 4.775235 4.964839 11.291768 20 C 4.792402 4.295015 3.551291 4.490816 11.405460 21 C 5.790026 4.342189 3.767399 2.407427 9.951373 22 C 7.091820 5.398525 5.049790 1.301108 8.877114 23 C 9.195611 7.255014 7.183382 2.306094 7.771034 24 C 9.308322 7.569650 7.258451 1.376636 6.866956 25 C 10.636905 8.983217 8.586849 2.458323 5.391330 26 C 11.812979 10.040193 9.744045 3.736338 4.832209 27 C 13.047816 11.342784 10.980702 4.875521 3.509433 28 C 13.225630 11.695232 11.193610 5.074034 2.595330 29 C 12.193922 10.809535 10.208910 4.227093 3.511474 30 C 10.866859 9.436265 8.869496 2.843551 4.834429 31 C 14.585141 13.101859 12.564249 6.476292 1.159563 32 H 2.149398 2.100321 3.130810 8.575384 16.179206 33 H 2.148496 3.228266 2.129973 7.348374 14.530879 34 H 5.852510 4.212309 4.460752 4.126756 11.210309 35 H 7.532183 6.996752 6.633730 5.386036 10.713893 36 H 6.045079 4.890407 4.045901 2.564185 9.715922 37 H 10.054734 8.032456 8.076546 3.348605 7.733897 38 H 11.852899 9.950634 9.785861 4.090259 5.633897 39 H 13.957028 12.179302 11.879621 5.838733 3.489486 40 H 12.512881 11.286686 10.589107 4.860448 3.493013 41 H 10.091025 8.812216 8.149553 2.474325 5.652045 42 H 3.932233 3.306802 2.067198 4.960446 12.152087 43 H 4.154947 2.790074 2.084567 5.113624 12.451451 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060817 3.615603 1.517732 0.000000 15 C 4.681853 4.131587 2.686964 1.564595 0.000000 16 C 5.077808 5.052526 3.896770 2.591146 1.482953 17 C 5.836137 5.771508 4.998268 3.828770 2.454961 18 C 6.425282 5.926071 5.313558 4.369466 2.813819 19 C 5.884790 5.003789 4.510201 3.881146 2.424730 20 C 4.918008 3.924893 3.181534 2.682993 1.472789 21 C 5.489368 4.801847 2.599157 1.471908 1.581489 22 C 6.617940 6.182813 3.884371 2.622851 2.681228 23 C 8.507579 8.410320 6.087603 4.796174 4.887158 24 C 8.803447 8.386703 6.042107 4.837583 4.724318 25 C 10.204018 9.658352 7.322143 6.191092 5.954619 26 C 11.289094 10.874205 8.488300 7.335768 7.193639 27 C 12.581453 12.067356 9.695457 8.585977 8.361945 28 C 12.893211 12.179311 9.887188 8.853074 8.485691 29 C 11.962894 11.113527 8.911903 7.937473 7.471490 30 C 10.598367 9.810206 7.585643 6.568568 6.140757 31 C 14.290363 13.516426 11.247624 10.248097 9.841655 32 H 1.080138 3.134247 4.462508 4.878384 5.454756 33 H 3.148374 1.079562 2.878858 4.062270 4.430171 34 H 5.124403 5.452091 4.160407 2.760530 2.221777 35 H 7.493522 6.979379 6.341504 5.358494 3.797322 36 H 5.965620 4.905606 2.759031 2.181997 2.211434 37 H 9.279675 9.333734 7.032233 5.738101 5.863480 38 H 11.218060 10.984461 8.576490 7.390482 7.388045 39 H 13.433164 13.002955 10.602691 9.479152 9.311318 40 H 12.390445 11.395983 9.304466 8.417433 7.853827 41 H 9.922468 9.004660 6.886837 5.943946 5.411261 42 H 4.143975 2.666197 1.086726 2.175073 2.895059 43 H 3.901603 3.177455 1.093324 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733845 2.354756 1.332495 0.000000 21 C 2.640445 3.725280 4.037626 3.619202 2.644906 22 C 3.104451 4.126670 4.620532 4.559291 3.864348 23 C 4.749747 5.577258 6.283838 6.593603 6.128681 24 C 4.828587 5.531259 5.926162 6.116880 5.737501 25 C 6.068862 6.585843 6.784479 7.001840 6.783400 26 C 7.182615 7.699591 8.008439 8.321918 8.109900 27 C 8.373253 8.778682 8.951012 9.268125 9.157073 28 C 8.608996 8.897284 8.840847 9.080454 9.074369 29 C 7.713204 7.961994 7.756725 7.894240 7.917178 30 C 6.403816 6.757092 6.652728 6.765709 6.685261 31 C 9.966951 10.179381 10.037144 10.281413 10.348244 32 H 5.613265 6.302849 7.021085 6.631293 5.766132 33 H 5.521191 6.145595 6.051223 4.955993 3.929547 34 H 1.082010 2.111356 3.399436 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326616 36 H 3.480132 4.377466 4.349916 3.676557 2.713129 37 H 5.576313 6.348213 7.142803 7.558705 7.137749 38 H 7.278258 7.885808 8.377468 8.742618 8.450976 39 H 9.257423 9.672528 9.916288 10.283640 10.164961 40 H 8.175723 8.322798 7.930948 7.993869 8.109348 41 H 5.812410 6.128228 5.869689 5.857732 5.795235 42 H 4.299122 5.240871 5.257938 4.248732 2.947537 43 H 4.684616 5.885940 6.293352 5.539525 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862027 3.587941 2.540542 1.475791 0.000000 26 C 6.092760 4.721747 3.032154 2.508934 1.400089 27 C 7.277184 5.973752 4.413337 3.780067 2.421860 28 C 7.448060 6.309130 5.212713 4.271647 2.796002 29 C 6.485982 5.518661 4.950503 3.764364 2.421356 30 C 5.126645 4.133744 3.767913 2.485200 1.399609 31 C 8.826254 7.727455 6.624511 5.707398 4.231768 32 H 6.316480 7.332818 9.050958 9.468563 10.898721 33 H 5.016052 6.466422 8.799975 8.614035 9.790208 34 H 2.971207 3.096379 4.332377 4.714719 6.047578 35 H 4.850387 5.234647 6.645121 6.196234 6.860669 36 H 1.085227 2.126335 4.476437 3.904950 4.939090 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288682 4.841545 2.741224 2.737984 2.161548 39 H 8.219746 6.866713 5.076361 4.654756 3.404988 40 H 6.946440 6.154464 5.889950 4.632262 3.404487 41 H 4.473649 3.736780 4.030951 2.675085 2.145756 42 H 2.759264 4.155369 6.491048 6.216748 7.364369 43 H 3.070923 4.102892 6.084185 6.130038 7.410189 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722436 32 H 11.925186 13.244523 13.626096 12.746468 11.371681 33 H 11.060862 12.184987 12.180639 11.044761 9.796996 34 H 7.017579 8.281299 8.690308 7.937506 6.609292 35 H 8.038148 8.858618 8.655669 7.581596 6.610398 36 H 6.244459 7.311367 7.309776 6.235543 4.948767 37 H 2.926237 4.256594 5.285912 5.303285 4.303236 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147729 1.084041 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609036 9.727015 9.768427 8.695817 7.430446 43 H 8.481504 9.702622 9.978597 9.090984 7.778221 31 32 33 34 35 31 C 0.000000 32 H 15.036647 0.000000 33 H 13.469542 4.163366 0.000000 34 H 10.079622 5.524267 6.068550 0.000000 35 H 9.762512 8.060132 7.049527 4.189892 0.000000 36 H 8.627204 6.889809 4.887922 3.980456 5.092415 37 H 6.626446 9.743837 9.777979 5.032201 7.444350 38 H 4.584407 11.783616 11.266203 6.952991 8.479398 39 H 2.673774 14.058534 13.157765 9.085203 9.811533 40 H 2.675435 13.216624 11.232033 8.522208 7.679738 41 H 4.599264 10.741091 8.923804 6.170400 5.859565 42 H 11.075205 5.193273 2.573655 4.776637 6.230780 43 H 11.339771 4.807813 3.535395 4.763002 7.301811 36 37 38 39 40 36 H 0.000000 37 H 5.549444 0.000000 38 H 6.585218 2.284105 0.000000 39 H 8.302925 4.712426 2.456400 0.000000 40 H 6.564866 6.320954 4.954605 4.299223 0.000000 41 H 4.165137 4.771866 4.293353 4.954500 2.479074 42 H 2.498140 7.499384 8.825818 10.684670 8.971291 43 H 3.209682 6.966413 8.491405 10.557142 9.544229 41 42 43 41 H 0.000000 42 H 6.631370 0.000000 43 H 7.174295 1.778603 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): 0.3240894 0.0641937 0.0618321 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 2862.2146091490 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 = 2862.1805169008 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000040 -0.000018 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2303 1574. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 564. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2285 1520. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001147 -0.000000178 0.000000045 2 9 -0.000000348 -0.000001834 -0.000000035 3 9 -0.000001091 0.000000780 -0.000000067 4 8 0.000000910 0.000000488 0.000000032 5 1 0.000001126 0.000000415 0.000000091 6 7 -0.000000020 0.000001297 -0.000000121 7 7 0.000000832 0.000001081 0.000000030 8 7 0.000000260 0.000001296 -0.000000010 9 7 0.000000179 -0.000000062 0.000000136 10 7 -0.000000786 -0.000001037 -0.000000068 11 6 0.000000566 0.000000977 -0.000000064 12 6 -0.000000231 0.000001512 0.000000166 13 6 0.000000064 0.000001393 -0.000000050 14 6 0.000000353 0.000000694 -0.000000077 15 6 -0.000000347 -0.000000170 0.000000065 16 6 -0.000000107 -0.000000641 0.000000044 17 6 -0.000000247 -0.000001171 0.000000050 18 6 -0.000001272 -0.000000958 -0.000000051 19 6 -0.000001574 -0.000000394 -0.000000074 20 6 -0.000000710 0.000000221 -0.000000135 21 6 -0.000000060 0.000000398 0.000000058 22 6 0.000000326 0.000000034 -0.000000026 23 6 0.000001066 -0.000000417 0.000000061 24 6 0.000000483 -0.000000311 0.000000024 25 6 0.000000189 -0.000000462 0.000000068 26 6 0.000000657 -0.000000672 0.000000003 27 6 0.000000381 -0.000000766 0.000000056 28 6 -0.000000308 -0.000000787 -0.000000097 29 6 -0.000000782 -0.000000569 0.000000037 30 6 -0.000000524 -0.000000494 -0.000000058 31 6 -0.000000634 -0.000000926 0.000000072 32 1 0.000000939 0.000000823 0.000000008 33 1 -0.000000690 0.000001805 -0.000000102 34 1 0.000000558 -0.000000709 0.000000043 35 1 -0.000001479 -0.000001411 -0.000000133 36 1 -0.000000344 0.000000863 -0.000000029 37 1 0.000001469 -0.000000812 0.000000129 38 1 0.000001164 -0.000000829 0.000000086 39 1 0.000000694 -0.000001063 0.000000101 40 1 -0.000001291 -0.000000453 -0.000000080 41 1 -0.000000820 -0.000000185 -0.000000091 42 1 -0.000000308 0.000001593 -0.000000045 43 1 0.000000610 0.000001643 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001834 RMS 0.000000701 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 0.000000054 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 26 76 105 DE= -1.96D-11 DEPred=-1.78D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00185 0.00253 0.00322 0.00475 0.00898 Eigenvalues --- 0.01310 0.01564 0.01591 0.01639 0.01816 Eigenvalues --- 0.01928 0.01931 0.01984 0.02033 0.02104 Eigenvalues --- 0.02129 0.02153 0.02160 0.02178 0.02202 Eigenvalues --- 0.02208 0.02224 0.02251 0.02268 0.02388 Eigenvalues --- 0.02473 0.02530 0.02586 0.02609 0.02799 Eigenvalues --- 0.03164 0.03487 0.04312 0.04870 0.05341 Eigenvalues --- 0.05699 0.05846 0.06421 0.06881 0.07159 Eigenvalues --- 0.07526 0.08065 0.09252 0.10510 0.12245 Eigenvalues --- 0.12765 0.14476 0.15653 0.15816 0.15910 Eigenvalues --- 0.15964 0.15998 0.16000 0.16006 0.16151 Eigenvalues --- 0.16351 0.17341 0.18396 0.19893 0.21130 Eigenvalues --- 0.22003 0.22523 0.22885 0.22972 0.23867 Eigenvalues --- 0.24006 0.24408 0.24586 0.24928 0.25006 Eigenvalues --- 0.25613 0.25903 0.26176 0.26719 0.27989 Eigenvalues --- 0.29289 0.29961 0.30865 0.31227 0.32581 Eigenvalues --- 0.33191 0.33818 0.34334 0.34618 0.34971 Eigenvalues --- 0.35006 0.35194 0.35265 0.35300 0.35417 Eigenvalues --- 0.35428 0.35499 0.35584 0.35842 0.35876 Eigenvalues --- 0.36042 0.36429 0.36539 0.40289 0.42296 Eigenvalues --- 0.42497 0.42822 0.44366 0.45838 0.46221 Eigenvalues --- 0.46557 0.47711 0.48185 0.49169 0.49965 Eigenvalues --- 0.50658 0.50988 0.52290 0.52875 0.53584 Eigenvalues --- 0.54164 0.56834 0.57660 0.58587 0.60865 Eigenvalues --- 0.64481 0.67289 1.28444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-5.68178967D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84703110D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 -0.00000 0.00000 -0.00000 -0.00000 2.95665 R22 2.78150 0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80238 -0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 -0.00000 0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54469 -0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 -0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 -0.00000 0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 -0.00000 0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 -0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 -0.00000 0.00000 0.00000 0.00000 1.55291 A2 1.86619 0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 -0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 -0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 -0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 0.00000 0.00000 -0.00000 -0.00000 2.15754 A11 2.12358 0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 -0.00000 0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 -0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90441 -0.00000 0.00000 -0.00000 -0.00000 1.90441 A18 1.95828 -0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A20 1.90840 0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 0.00000 0.00000 0.00000 0.00000 1.97400 A22 2.01216 -0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 -0.00000 0.00000 -0.00000 -0.00000 2.00480 A24 2.11732 -0.00000 0.00000 0.00000 0.00000 2.11732 A25 2.10779 -0.00000 0.00000 0.00000 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3.13519 -0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 0.00000 -0.00000 -0.00000 -0.01126 D101 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 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 0.000050 0.000004 NO Predicted change in Energy=-2.600024D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675931 5.266871 7.282228 2 9 0 -1.112111 8.030602 3.892186 3 9 0 3.895918 9.710000 3.958756 4 8 0 3.114751 5.646233 4.846711 5 1 0 3.306548 5.419898 3.914994 6 7 0 5.274116 7.430739 0.935002 7 7 0 4.410509 6.014523 2.459437 8 7 0 4.980447 7.078955 3.073796 9 7 0 2.050510 7.512682 8.466842 10 7 0 -0.484125 9.387366 15.401934 11 6 0 4.610255 6.276180 1.179775 12 6 0 5.484052 7.909615 2.148439 13 6 0 4.949454 7.185155 4.522151 14 6 0 3.544676 6.939811 5.041686 15 6 0 2.434306 8.036710 4.932839 16 6 0 1.071787 7.565199 4.585899 17 6 0 0.122044 8.444052 4.215658 18 6 0 0.362436 9.864344 4.399277 19 6 0 1.650021 10.255201 4.347594 20 6 0 2.671521 9.404773 4.441677 21 6 0 3.085485 7.562565 6.293818 22 6 0 2.306293 6.890300 7.353245 23 6 0 1.026375 5.483222 8.854796 24 6 0 1.324869 6.728200 9.334689 25 6 0 0.937751 7.281969 10.646725 26 6 0 0.400395 6.469924 11.652747 27 6 0 0.030977 7.006644 12.875483 28 6 0 0.201134 8.375245 13.112443 29 6 0 0.743935 9.195423 12.117810 30 6 0 1.108012 8.648377 10.897415 31 6 0 -0.177885 8.935540 14.378871 32 1 0 4.264358 5.609169 0.403791 33 1 0 5.980248 8.834821 2.399914 34 1 0 0.846362 6.508839 4.649401 35 1 0 -0.458770 10.489134 4.744695 36 1 0 3.720686 8.340024 6.705879 37 1 0 0.459352 4.694690 9.327248 38 1 0 0.277581 5.404645 11.490598 39 1 0 -0.383028 6.371206 13.650056 40 1 0 0.876407 10.255195 12.304039 41 1 0 1.529303 9.276668 10.121833 42 1 0 5.323215 8.167810 4.797227 43 1 0 5.598900 6.417479 4.951396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186885 0.000000 3 F 5.976221 5.282533 0.000000 4 O 2.854096 4.945977 4.232362 0.000000 5 H 3.744408 5.132333 4.330617 0.977809 0.000000 6 N 7.610292 7.063190 4.029584 4.811318 4.098190 7 N 5.594303 6.051171 4.021109 2.741114 1.921186 8 N 5.649281 6.220502 2.980228 2.945630 2.502403 9 N 2.566571 5.585507 5.343836 4.209702 5.164949 10 N 9.358095 11.606441 12.257047 11.762683 12.730270 11 C 6.846087 6.571197 4.474833 4.009961 3.148698 12 C 6.916768 6.823829 3.006792 4.244662 3.749791 13 C 4.691886 6.152577 2.793241 2.416558 2.486747 14 C 3.363178 4.919028 2.995005 1.377024 1.906902 15 C 3.710360 3.695953 2.425912 2.486926 2.940156 16 C 3.594092 2.338214 3.601277 2.814988 3.169635 17 C 4.681121 1.341161 3.988828 4.145155 4.401928 18 C 5.583318 2.407081 3.564180 5.056471 5.353076 19 C 5.787589 3.575697 2.343607 4.861804 5.129462 20 C 5.116852 4.062777 1.351119 3.806196 4.069384 21 C 2.869497 4.858672 3.274262 2.401521 3.209158 22 C 1.742964 4.996469 4.690434 2.912734 3.870938 23 C 1.715139 5.974092 7.076097 4.522459 5.441033 24 C 2.543879 6.103767 6.663489 4.951391 5.917077 25 C 3.990660 7.098322 7.705519 6.407427 7.375276 26 C 4.709115 8.059138 9.050650 7.373488 8.331932 27 C 6.084174 9.113439 10.087315 8.707557 9.671477 28 C 6.769669 9.319685 9.961074 9.179270 10.147450 29 C 6.299602 8.512497 8.761846 8.431275 9.386573 30 C 4.982639 7.374539 7.552778 7.046338 8.000677 31 C 8.201104 10.567037 11.214921 10.607689 11.575566 32 H 7.357311 6.851179 5.439700 4.589391 3.644416 33 H 7.422560 7.292132 2.745971 4.936089 4.594109 34 H 3.026953 2.593213 4.474843 2.434873 2.788845 35 H 6.186118 2.682910 4.493112 6.019481 6.368923 36 H 3.735971 5.600762 3.074772 3.328689 4.060503 37 H 2.447358 6.567930 8.110735 5.294505 6.158323 38 H 4.436749 8.158601 9.399845 7.228356 8.158716 39 H 6.782927 9.924777 11.107575 9.500470 10.454157 40 H 7.123286 8.925373 8.891481 9.047897 9.983073 41 H 4.915621 6.880280 6.616054 6.597015 7.520513 42 H 5.281417 6.500103 2.262423 3.352329 3.520838 43 H 4.705993 6.982962 3.837470 2.603224 2.706322 6 7 8 9 10 6 N 0.000000 7 N 2.252861 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193105 6.625934 6.152853 0.000000 10 N 15.693242 14.242252 13.681129 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821930 15.424072 12 C 1.321297 2.200134 1.341604 7.202012 14.610202 13 C 3.610174 2.432208 1.452574 4.906296 12.358931 14 C 4.482948 2.876428 2.439957 3.780530 11.382289 15 C 4.941095 3.756639 3.294870 3.593199 10.951870 16 C 5.568366 4.251294 4.219065 4.002796 11.078257 17 C 6.191393 5.232385 5.174110 4.760146 11.242333 18 C 6.484462 5.913629 5.553496 4.992494 11.045480 19 C 5.723411 5.400814 4.775232 4.964877 11.291862 20 C 4.792398 4.295015 3.551291 4.490838 11.405509 21 C 5.790025 4.342189 3.767400 2.407425 9.951371 22 C 7.091819 5.398525 5.049789 1.301108 8.877114 23 C 9.195611 7.255017 7.183384 2.306094 7.771034 24 C 9.308322 7.569650 7.258448 1.376635 6.866956 25 C 10.636905 8.983215 8.586842 2.458322 5.391330 26 C 11.812975 10.040187 9.744034 3.736337 4.832209 27 C 13.047813 11.342778 10.980689 4.875520 3.509434 28 C 13.225631 11.695230 11.193598 5.074033 2.595330 29 C 12.193926 10.809536 10.208901 4.227094 3.511473 30 C 10.866864 9.436268 8.869490 2.843552 4.834428 31 C 14.585142 13.101856 12.564236 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575388 16.179220 33 H 2.148496 3.228266 2.129973 7.348368 14.530862 34 H 5.852492 4.212296 4.460742 4.126806 11.210400 35 H 7.532166 6.996744 6.633725 5.386105 10.714069 36 H 6.045077 4.890407 4.045901 2.564172 9.715901 37 H 10.054735 8.032461 8.076551 3.348605 7.733897 38 H 11.852891 9.950624 9.785848 4.090256 5.633898 39 H 13.957023 12.179293 11.879607 5.838731 3.489487 40 H 12.512889 11.286690 10.589099 4.860450 3.493012 41 H 10.091033 8.812222 8.149550 2.474328 5.652045 42 H 3.932234 3.306802 2.067198 4.960430 12.152050 43 H 4.154949 2.790073 2.084566 5.113600 12.451392 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615602 1.517732 0.000000 15 C 4.681849 4.131584 2.686964 1.564594 0.000000 16 C 5.077795 5.052516 3.896768 2.591145 1.482953 17 C 5.836120 5.771494 4.998264 3.828769 2.454961 18 C 6.425269 5.926060 5.313557 4.369466 2.813820 19 C 5.884783 5.003784 4.510201 3.881146 2.424731 20 C 4.918007 3.924890 3.181534 2.682992 1.472790 21 C 5.489367 4.801846 2.599158 1.471908 1.581489 22 C 6.617939 6.182811 3.884370 2.622851 2.681232 23 C 8.507581 8.410321 6.087605 4.796176 4.887159 24 C 8.803449 8.386700 6.042098 4.837582 4.724334 25 C 10.204021 9.658346 7.322126 6.191089 5.954645 26 C 11.289092 10.874196 8.488279 7.335763 7.193662 27 C 12.581452 12.067346 9.695433 8.585972 8.361974 28 C 12.893215 12.179303 9.887162 8.853071 8.485728 29 C 11.962902 11.113521 8.911879 7.937472 7.471531 30 C 10.598375 9.810202 7.585623 6.568568 6.140794 31 C 14.290369 13.516417 11.247594 10.248094 9.841695 32 H 1.080138 3.134247 4.462508 4.878383 5.454752 33 H 3.148375 1.079562 2.878858 4.062269 4.430168 34 H 5.124386 5.452078 4.160404 2.760529 2.221777 35 H 7.493507 6.979369 6.341505 5.358496 3.797324 36 H 5.965619 4.905605 2.759032 2.181998 2.211434 37 H 9.279678 9.333737 7.032239 5.738104 5.863477 38 H 11.218053 10.984450 8.576472 7.390474 7.388060 39 H 13.433162 13.002943 10.602666 9.479146 9.311345 40 H 12.390457 11.395979 9.304441 8.417434 7.853872 41 H 9.922480 9.004659 6.886820 5.943948 5.411301 42 H 4.143976 2.666197 1.086726 2.175073 2.895060 43 H 3.901604 3.177456 1.093325 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640449 3.725284 4.037631 3.619203 2.644905 22 C 3.104465 4.126686 4.620546 4.559297 3.864350 23 C 4.749756 5.577269 6.283844 6.593602 6.128679 24 C 4.828626 5.531312 5.926210 6.116909 5.737516 25 C 6.068921 6.585927 6.784559 7.001891 6.783427 26 C 7.182669 7.699672 8.008517 8.321967 8.109925 27 C 8.373319 8.778781 8.951110 9.268188 9.157105 28 C 8.609075 8.897402 8.840966 9.080533 9.074411 29 C 7.713287 7.962117 7.756851 7.894325 7.917224 30 C 6.403891 6.757200 6.652838 6.765782 6.685301 31 C 9.967037 10.179510 10.037276 10.281501 10.348291 32 H 5.613251 6.302829 7.021070 6.631286 5.766130 33 H 5.521183 6.145582 6.051214 4.955987 3.929543 34 H 1.082010 2.111355 3.399436 3.843460 3.429401 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377470 4.349921 3.676556 2.713125 37 H 5.576315 6.348215 7.142801 7.558698 7.137743 38 H 7.278299 7.885869 8.377526 8.742653 8.450992 39 H 9.257487 9.672624 9.916382 10.283701 10.164992 40 H 8.175814 8.322932 7.931090 7.993966 8.109401 41 H 5.812488 6.128338 5.869803 5.857810 5.795279 42 H 4.299121 5.240869 5.257939 4.248732 2.947537 43 H 4.684614 5.885938 6.293352 5.539525 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092758 4.721745 3.032155 2.508934 1.400089 27 C 7.277182 5.973751 4.413338 3.780067 2.421859 28 C 7.448059 6.309130 5.212713 4.271646 2.796001 29 C 6.485982 5.518662 4.950502 3.764364 2.421356 30 C 5.126645 4.133745 3.767912 2.485200 1.399609 31 C 8.826253 7.727456 6.624511 5.707398 4.231768 32 H 6.316479 7.332818 9.050960 9.468567 10.898727 33 H 5.016051 6.466420 8.799976 8.614030 9.790200 34 H 2.971214 3.096398 4.332394 4.714765 6.047642 35 H 4.850394 5.234665 6.645130 6.196293 6.860768 36 H 1.085227 2.126333 4.476436 3.904941 4.939077 37 H 4.931833 3.482611 1.080050 2.210053 2.943449 38 H 6.288678 4.841543 2.741226 2.737983 2.161548 39 H 8.219742 6.866712 5.076362 4.654756 3.404988 40 H 6.946440 6.154466 5.889949 4.632262 3.404487 41 H 4.473651 3.736782 4.030949 2.675085 2.145756 42 H 2.759265 4.155367 6.491049 6.216737 7.364349 43 H 3.070925 4.102889 6.084189 6.130020 7.410157 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786153 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925188 13.244528 13.626107 12.746483 11.371695 33 H 11.060850 12.184974 12.180626 11.044750 9.796987 34 H 7.017639 8.281369 8.690389 7.937591 6.609369 35 H 8.038246 8.858741 8.655819 7.581755 6.610533 36 H 6.244447 7.311352 7.309758 6.235524 4.948750 37 H 2.926240 4.256595 5.285912 5.303284 4.303234 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609014 9.726988 9.768396 8.695788 7.430422 43 H 8.481469 9.702578 9.978548 9.090938 7.778182 31 32 33 34 35 31 C 0.000000 32 H 15.036660 0.000000 33 H 13.469527 4.163366 0.000000 34 H 10.079710 5.524247 6.068539 0.000000 35 H 9.762679 8.060115 7.049518 4.189893 0.000000 36 H 8.627185 6.889808 4.887921 3.980462 5.092423 37 H 6.626446 9.743840 9.777982 5.032212 7.444348 38 H 4.584407 11.783612 11.266191 6.953037 8.479472 39 H 2.673774 14.058536 13.157750 9.085270 9.811653 40 H 2.675435 13.216643 11.232023 8.522298 7.679915 41 H 4.599264 10.741109 8.923798 6.170478 5.859703 42 H 11.075171 5.193274 2.573656 4.776636 6.230783 43 H 11.339716 4.807814 3.535396 4.763000 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585208 2.284111 0.000000 39 H 8.302910 4.712429 2.456400 0.000000 40 H 6.564846 6.320952 4.954605 4.299222 0.000000 41 H 4.165118 4.771863 4.293353 4.954500 2.479074 42 H 2.498141 7.499388 8.825799 10.684642 8.971260 43 H 3.209685 6.966422 8.491374 10.557097 9.544179 41 42 43 41 H 0.000000 42 H 6.631347 0.000000 43 H 7.174260 1.778603 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): 0.3240871 0.0641933 0.0618321 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 2862.2129931951 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 = 2862.1789009829 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000051 0.000025 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1926 1850. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3331 1227. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001169 -0.000000229 0.000000110 2 9 -0.000000282 -0.000001810 0.000000045 3 9 -0.000001229 0.000000735 -0.000000055 4 8 0.000001000 0.000000397 0.000000067 5 1 0.000001068 0.000000514 0.000000052 6 7 0.000000161 0.000001309 0.000000009 7 7 0.000000677 0.000000873 0.000000166 8 7 0.000000231 0.000001121 -0.000000218 9 7 -0.000000064 0.000000064 -0.000000094 10 7 -0.000000855 -0.000001025 -0.000000018 11 6 0.000000588 0.000001238 0.000000115 12 6 -0.000000361 0.000001697 -0.000000111 13 6 0.000000225 0.000001274 0.000000073 14 6 0.000000404 0.000000603 -0.000000022 15 6 -0.000000347 0.000000286 0.000000077 16 6 0.000000075 -0.000000687 -0.000000044 17 6 -0.000000506 -0.000000985 -0.000000057 18 6 -0.000001200 -0.000001129 -0.000000042 19 6 -0.000001255 -0.000000383 -0.000000108 20 6 -0.000000992 0.000000183 -0.000000151 21 6 0.000000099 0.000000473 -0.000000101 22 6 0.000000436 0.000000065 0.000000068 23 6 0.000001160 -0.000000608 0.000000176 24 6 0.000000442 -0.000000352 0.000000021 25 6 0.000000210 -0.000000475 -0.000000000 26 6 0.000000614 -0.000000793 0.000000125 27 6 0.000000346 -0.000000935 0.000000047 28 6 -0.000000341 -0.000000744 0.000000050 29 6 -0.000000756 -0.000000508 -0.000000058 30 6 -0.000000488 -0.000000318 -0.000000035 31 6 -0.000000576 -0.000000926 -0.000000096 32 1 0.000000944 0.000000839 0.000000103 33 1 -0.000000674 0.000001781 -0.000000107 34 1 0.000000506 -0.000000803 0.000000098 35 1 -0.000001514 -0.000001425 -0.000000045 36 1 -0.000000399 0.000000714 -0.000000089 37 1 0.000001532 -0.000000762 0.000000114 38 1 0.000001181 -0.000000763 0.000000109 39 1 0.000000707 -0.000001040 0.000000051 40 1 -0.000001319 -0.000000459 -0.000000100 41 1 -0.000000837 -0.000000219 -0.000000031 42 1 -0.000000325 0.000001490 -0.000000090 43 1 0.000000544 0.000001721 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001810 RMS 0.000000704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000050 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 26 76 106 DE= -4.64D-11 DEPred=-2.60D-11 R= 1.78D+00 Trust test= 1.78D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00189 0.00221 0.00325 0.00460 0.00879 Eigenvalues --- 0.01281 0.01561 0.01607 0.01659 0.01818 Eigenvalues --- 0.01907 0.01938 0.01972 0.02030 0.02103 Eigenvalues --- 0.02125 0.02149 0.02154 0.02171 0.02200 Eigenvalues --- 0.02207 0.02223 0.02250 0.02267 0.02376 Eigenvalues --- 0.02468 0.02532 0.02587 0.02612 0.02835 Eigenvalues --- 0.03178 0.03589 0.04232 0.04923 0.05362 Eigenvalues --- 0.05757 0.05851 0.06401 0.06912 0.07276 Eigenvalues --- 0.07589 0.08035 0.09245 0.10493 0.12294 Eigenvalues --- 0.12897 0.14583 0.15627 0.15815 0.15910 Eigenvalues --- 0.15973 0.15998 0.16000 0.16006 0.16149 Eigenvalues --- 0.16358 0.17295 0.18498 0.19879 0.21084 Eigenvalues --- 0.21999 0.22577 0.22873 0.22988 0.23838 Eigenvalues --- 0.24043 0.24416 0.24570 0.24916 0.25005 Eigenvalues --- 0.25643 0.25881 0.26081 0.26754 0.28021 Eigenvalues --- 0.29227 0.29972 0.30761 0.31214 0.32586 Eigenvalues --- 0.33180 0.33820 0.34340 0.34637 0.34992 Eigenvalues --- 0.35031 0.35200 0.35265 0.35312 0.35416 Eigenvalues --- 0.35430 0.35508 0.35592 0.35849 0.35916 Eigenvalues --- 0.36047 0.36463 0.36572 0.40271 0.42349 Eigenvalues --- 0.42478 0.42895 0.43915 0.45837 0.46212 Eigenvalues --- 0.46590 0.47784 0.48228 0.49100 0.49990 Eigenvalues --- 0.50593 0.50949 0.52290 0.52878 0.53697 Eigenvalues --- 0.54092 0.56845 0.57876 0.58642 0.60856 Eigenvalues --- 0.64490 0.67896 1.28491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-4.47764044D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56775 0.43225 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 -0.00000 0.00000 3.29372 R2 3.24114 -0.00000 -0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 -0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 -0.00000 0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 -0.00000 0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 -0.00000 0.00000 -0.00000 2.45874 R14 2.60146 0.00000 0.00000 -0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 -0.00000 0.00000 2.19126 R16 2.04117 -0.00000 -0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 -0.00000 -0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.95665 0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 -0.00000 -0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 -0.00000 -0.00000 -0.00000 -0.00000 2.80238 R24 2.78317 -0.00000 -0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 -0.00000 -0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 0.00000 0.00000 -0.00000 0.00000 2.04470 R28 2.74416 -0.00000 -0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54469 R30 2.05629 0.00000 -0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 -0.00000 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0.02286 D91 0.00907 0.00000 0.00000 0.00000 0.00000 0.00907 D92 -3.11946 -0.00000 -0.00000 0.00000 -0.00000 -3.11946 D93 3.13372 -0.00000 -0.00000 -0.00000 -0.00000 3.13372 D94 -0.00710 -0.00000 -0.00000 -0.00000 -0.00000 -0.00710 D95 -0.00717 -0.00000 -0.00000 -0.00000 -0.00000 -0.00717 D96 3.13519 0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 -0.00000 -0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 -0.00000 -0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 0.00000 0.00000 -0.00000 0.00000 3.12396 D100 -0.01126 0.00000 0.00000 -0.00000 0.00000 -0.01126 D101 -0.00155 -0.00000 -0.00000 0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 -0.00000 0.00000 -0.00000 -3.13956 D103 3.13370 0.00000 0.00000 -0.00000 0.00000 3.13370 D104 -0.00430 -0.00000 -0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 -0.00000 0.00000 -3.13986 D107 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D109 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 -0.00000 0.00000 0.00000 0.00191 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 0.000024 0.000004 NO Predicted change in Energy=-1.557752D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675971 5.266852 7.282242 2 9 0 -1.112109 8.030619 3.892232 3 9 0 3.895928 9.709997 3.958763 4 8 0 3.114752 5.646230 4.846705 5 1 0 3.306541 5.419899 3.914986 6 7 0 5.274091 7.430746 0.934988 7 7 0 4.410493 6.014524 2.459422 8 7 0 4.980439 7.078952 3.073782 9 7 0 2.050521 7.512676 8.466842 10 7 0 -0.484178 9.387385 15.401904 11 6 0 4.610229 6.276187 1.179760 12 6 0 5.484037 7.909616 2.148425 13 6 0 4.949458 7.185145 4.522138 14 6 0 3.544684 6.939805 5.041683 15 6 0 2.434317 8.036709 4.932852 16 6 0 1.071793 7.565205 4.585923 17 6 0 0.122050 8.444063 4.215693 18 6 0 0.362450 9.864353 4.399314 19 6 0 1.650036 10.255206 4.347620 20 6 0 2.671534 9.404773 4.441692 21 6 0 3.085506 7.562555 6.293821 22 6 0 2.306316 6.890289 7.353251 23 6 0 1.026408 5.483206 8.854806 24 6 0 1.324886 6.728191 9.334692 25 6 0 0.937754 7.281966 10.646721 26 6 0 0.400399 6.469924 11.652745 27 6 0 0.030967 7.006649 12.875474 28 6 0 0.201109 8.375254 13.112426 29 6 0 0.743909 9.195429 12.117790 30 6 0 1.108001 8.648378 10.897402 31 6 0 -0.177925 8.935555 14.378847 32 1 0 4.264324 5.609180 0.403777 33 1 0 5.980237 8.834819 2.399900 34 1 0 0.846364 6.508846 4.649427 35 1 0 -0.458750 10.489146 4.744741 36 1 0 3.720715 8.340009 6.705881 37 1 0 0.459392 4.694672 9.327261 38 1 0 0.277595 5.404643 11.490603 39 1 0 -0.383038 6.371213 13.650050 40 1 0 0.876370 10.255204 12.304013 41 1 0 1.529291 9.276667 10.121819 42 1 0 5.323226 8.167797 4.797215 43 1 0 5.598905 6.417464 4.951374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186903 0.000000 3 F 5.976224 5.282535 0.000000 4 O 2.854095 4.945977 4.232361 0.000000 5 H 3.744408 5.132334 4.330616 0.977809 0.000000 6 N 7.610291 7.063193 4.029582 4.811317 4.098188 7 N 5.594301 6.051175 4.021109 2.741114 1.921186 8 N 5.649278 6.220504 2.980227 2.945630 2.502402 9 N 2.566571 5.585477 5.343830 4.209703 5.164949 10 N 9.358095 11.606362 12.257034 11.762685 12.730270 11 C 6.846087 6.571201 4.474833 4.009960 3.148697 12 C 6.916765 6.823830 3.006790 4.244661 3.749789 13 C 4.691880 6.152577 2.793240 2.416558 2.486747 14 C 3.363177 4.919028 2.995005 1.377024 1.906902 15 C 3.710368 3.695953 2.425911 2.486927 2.940157 16 C 3.594105 2.338214 3.601278 2.814988 3.169636 17 C 4.681138 1.341161 3.988829 4.145155 4.401928 18 C 5.583335 2.407080 3.564180 5.056470 5.353076 19 C 5.787603 3.575697 2.343607 4.861804 5.129462 20 C 5.116860 4.062777 1.351119 3.806196 4.069383 21 C 2.869497 4.858671 3.274262 2.401521 3.209158 22 C 1.742964 4.996462 4.690433 2.912735 3.870938 23 C 1.715139 5.974087 7.076097 4.522459 5.441033 24 C 2.543879 6.103739 6.663485 4.951392 5.917077 25 C 3.990660 7.098277 7.705512 6.407428 7.375277 26 C 4.709115 8.059095 9.050644 7.373491 8.331935 27 C 6.084174 9.113384 10.087307 8.707560 9.671479 28 C 6.769669 9.319618 9.961063 9.179272 10.147450 29 C 6.299602 8.512426 8.761834 8.431275 9.386571 30 C 4.982639 7.374477 7.552767 7.046338 8.000675 31 C 8.201104 10.566962 11.214909 10.607691 11.575566 32 H 7.357312 6.851184 5.439700 4.589390 3.644416 33 H 7.422557 7.292131 2.745967 4.936088 4.594107 34 H 3.026963 2.593214 4.474844 2.434874 2.788849 35 H 6.186137 2.682909 4.493112 6.019481 6.368923 36 H 3.735968 5.600761 3.074772 3.328689 4.060502 37 H 2.447358 6.567929 8.110736 5.294505 6.158322 38 H 4.436750 8.158570 9.399842 7.228361 8.158721 39 H 6.782927 9.924725 11.107568 9.500474 10.454160 40 H 7.123285 8.925294 8.891466 9.047897 9.983070 41 H 4.915621 6.880216 6.616042 6.597014 7.520509 42 H 5.281411 6.500104 2.262423 3.352329 3.520837 43 H 4.705981 6.982962 3.837470 2.603224 2.706321 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193103 6.625935 6.152855 0.000000 10 N 15.693239 14.242254 13.681136 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821929 15.424069 12 C 1.321297 2.200134 1.341604 7.202013 14.610205 13 C 3.610174 2.432207 1.452574 4.906302 12.358947 14 C 4.482948 2.876429 2.439957 3.780531 11.382291 15 C 4.941095 3.756642 3.294871 3.593188 10.951848 16 C 5.568367 4.251298 4.219067 4.002775 11.078214 17 C 6.191394 5.232388 5.174111 4.760121 11.242272 18 C 6.484460 5.913630 5.553496 4.992470 11.045418 19 C 5.723408 5.400814 4.775231 4.964862 11.291819 20 C 4.792396 4.295016 3.551291 4.490827 11.405484 21 C 5.790024 4.342189 3.767399 2.407426 9.951372 22 C 7.091818 5.398526 5.049790 1.301108 8.877114 23 C 9.195610 7.255017 7.183384 2.306094 7.771034 24 C 9.308321 7.569651 7.258450 1.376635 6.866956 25 C 10.636903 8.983217 8.586846 2.458322 5.391330 26 C 11.812975 10.040191 9.744039 3.736337 4.832209 27 C 13.047813 11.342781 10.980695 4.875520 3.509434 28 C 13.225628 11.695231 11.193604 5.074033 2.595330 29 C 12.193922 10.809536 10.208905 4.227094 3.511473 30 C 10.866860 9.436267 8.869493 2.843552 4.834428 31 C 14.585139 13.101858 12.564242 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575386 16.179212 33 H 2.148496 3.228266 2.129973 7.348368 14.530867 34 H 5.852497 4.212302 4.460746 4.126781 11.210356 35 H 7.532164 6.996746 6.633725 5.386079 10.713993 36 H 6.045076 4.890407 4.045901 2.564178 9.715911 37 H 10.054734 8.032460 8.076549 3.348605 7.733897 38 H 11.852893 9.950629 9.785853 4.090257 5.633898 39 H 13.957024 12.179298 11.879613 5.838732 3.489487 40 H 12.512883 11.286689 10.589103 4.860450 3.493012 41 H 10.091027 8.812220 8.149552 2.474327 5.652045 42 H 3.932233 3.306802 2.067198 4.960438 12.152068 43 H 4.154949 2.790072 2.084566 5.113613 12.451422 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615601 1.517732 0.000000 15 C 4.681851 4.131583 2.686965 1.564595 0.000000 16 C 5.077798 5.052516 3.896768 2.591145 1.482953 17 C 5.836122 5.771493 4.998265 3.828769 2.454961 18 C 6.425269 5.926057 5.313557 4.369466 2.813819 19 C 5.884782 5.003780 4.510201 3.881146 2.424731 20 C 4.918006 3.924887 3.181534 2.682993 1.472790 21 C 5.489366 4.801845 2.599157 1.471908 1.581489 22 C 6.617939 6.182811 3.884371 2.622851 2.681230 23 C 8.507580 8.410319 6.087605 4.796175 4.887158 24 C 8.803448 8.386700 6.042103 4.837582 4.724325 25 C 10.204019 9.658347 7.322135 6.191091 5.954632 26 C 11.289093 10.874199 8.488289 7.335766 7.193651 27 C 12.581452 12.067349 9.695444 8.585974 8.361959 28 C 12.893212 12.179305 9.887175 8.853072 8.485709 29 C 11.962897 11.113522 8.911892 7.937473 7.471509 30 C 10.598370 9.810202 7.585634 6.568568 6.140775 31 C 14.290365 13.516419 11.247609 10.248095 9.841674 32 H 1.080138 3.134247 4.462508 4.878383 5.454754 33 H 3.148375 1.079562 2.878858 4.062268 4.430166 34 H 5.124392 5.452081 4.160405 2.760529 2.221777 35 H 7.493507 6.979366 6.341505 5.358496 3.797324 36 H 5.965619 4.905604 2.759031 2.181997 2.211434 37 H 9.279677 9.333735 7.032237 5.738103 5.863478 38 H 11.218056 10.984454 8.576479 7.390477 7.388053 39 H 13.433163 13.002946 10.602677 9.479149 9.311332 40 H 12.390451 11.395979 9.304455 8.417434 7.853848 41 H 9.922473 9.004658 6.886831 5.943948 5.411280 42 H 4.143975 2.666197 1.086726 2.175073 2.895060 43 H 3.901603 3.177457 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640448 3.725284 4.037631 3.619205 2.644906 22 C 3.104459 4.126681 4.620543 4.559297 3.864349 23 C 4.749752 5.577267 6.283845 6.593605 6.128679 24 C 4.828608 5.531290 5.926192 6.116898 5.737508 25 C 6.068893 6.585891 6.784526 7.001869 6.783413 26 C 7.182645 7.699639 8.008487 8.321948 8.109913 27 C 8.373289 8.778739 8.951070 9.268161 9.157089 28 C 8.609038 8.897350 8.840914 9.080498 9.074389 29 C 7.713247 7.962060 7.756794 7.894286 7.917200 30 C 6.403854 6.757150 6.652788 6.765748 6.685280 31 C 9.966997 10.179452 10.037218 10.281461 10.348267 32 H 5.613255 6.302832 7.021071 6.631286 5.766131 33 H 5.521181 6.145580 6.051209 4.955982 3.929539 34 H 1.082010 2.111355 3.399435 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480134 4.377470 4.349922 3.676559 2.713127 37 H 5.576314 6.348217 7.142805 7.558703 7.137746 38 H 7.278282 7.885847 8.377506 8.742641 8.450985 39 H 9.257459 9.672585 9.916345 10.283676 10.164977 40 H 8.175769 8.322869 7.931024 7.993919 8.109373 41 H 5.812448 6.128285 5.869749 5.857772 5.795255 42 H 4.299122 5.240870 5.257940 4.248733 2.947538 43 H 4.684614 5.885938 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032155 2.508934 1.400089 27 C 7.277183 5.973751 4.413338 3.780067 2.421859 28 C 7.448059 6.309130 5.212713 4.271646 2.796002 29 C 6.485982 5.518662 4.950502 3.764364 2.421356 30 C 5.126645 4.133745 3.767912 2.485200 1.399609 31 C 8.826253 7.727455 6.624511 5.707398 4.231768 32 H 6.316479 7.332818 9.050960 9.468565 10.898724 33 H 5.016049 6.466419 8.799974 8.614030 9.790201 34 H 2.971210 3.096389 4.332386 4.714743 6.047611 35 H 4.850395 5.234662 6.645131 6.196272 6.860728 36 H 1.085227 2.126334 4.476437 3.904945 4.939083 37 H 4.931833 3.482611 1.080050 2.210053 2.943449 38 H 6.288679 4.841543 2.741226 2.737983 2.161548 39 H 8.219743 6.866713 5.076362 4.654756 3.404988 40 H 6.946441 6.154465 5.889949 4.632262 3.404487 41 H 4.473651 3.736782 4.030950 2.675085 2.145756 42 H 2.759265 4.155369 6.491049 6.216742 7.364359 43 H 3.070924 4.102891 6.084189 6.130030 7.410174 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786153 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925187 13.244526 13.626101 12.746475 11.371687 33 H 11.060853 12.184977 12.180629 11.044753 9.796989 34 H 7.017611 8.281336 8.690350 7.937549 6.609330 35 H 8.038209 8.858692 8.655755 7.581685 6.610474 36 H 6.244452 7.311359 7.309766 6.235534 4.948759 37 H 2.926239 4.256595 5.285912 5.303284 4.303234 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609024 9.727001 9.768411 8.695803 7.430435 43 H 8.481486 9.702600 9.978573 9.090963 7.778204 31 32 33 34 35 31 C 0.000000 32 H 15.036653 0.000000 33 H 13.469531 4.163366 0.000000 34 H 10.079667 5.524255 6.068540 0.000000 35 H 9.762607 8.060115 7.049513 4.189892 0.000000 36 H 8.627194 6.889808 4.887919 3.980459 5.092424 37 H 6.626445 9.743839 9.777979 5.032206 7.444353 38 H 4.584407 11.783614 11.266194 6.953017 8.479448 39 H 2.673774 14.058535 13.157754 9.085239 9.811607 40 H 2.675435 13.216633 11.232025 8.522252 7.679835 41 H 4.599264 10.741099 8.923799 6.170437 5.859640 42 H 11.075188 5.193274 2.573655 4.776636 6.230783 43 H 11.339744 4.807813 3.535398 4.763000 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585211 2.284110 0.000000 39 H 8.302916 4.712428 2.456400 0.000000 40 H 6.564857 6.320952 4.954605 4.299223 0.000000 41 H 4.165129 4.771864 4.293353 4.954500 2.479074 42 H 2.498140 7.499386 8.825806 10.684654 8.971277 43 H 3.209684 6.966419 8.491388 10.557118 9.544207 41 42 43 41 H 0.000000 42 H 6.631361 0.000000 43 H 7.174281 1.778603 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): 0.3240882 0.0641935 0.0618321 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 2862.2137890970 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 = 2862.1796968667 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000022 -0.000009 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3200. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1219 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3200. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2486 1734. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001098 -0.000000191 0.000000027 2 9 -0.000000293 -0.000001811 -0.000000035 3 9 -0.000001082 0.000000794 -0.000000092 4 8 0.000000976 0.000000422 0.000000085 5 1 0.000001097 0.000000467 0.000000048 6 7 0.000000094 0.000001302 0.000000021 7 7 0.000000712 0.000000958 0.000000033 8 7 0.000000179 0.000001337 -0.000000013 9 7 0.000000182 -0.000000086 0.000000097 10 7 -0.000000726 -0.000001101 -0.000000074 11 6 0.000000657 0.000001039 -0.000000004 12 6 -0.000000258 0.000001574 -0.000000098 13 6 0.000000148 0.000001337 0.000000005 14 6 0.000000298 0.000000636 0.000000005 15 6 -0.000000334 0.000000029 0.000000034 16 6 -0.000000028 -0.000000640 0.000000028 17 6 -0.000000351 -0.000001152 0.000000017 18 6 -0.000001230 -0.000001003 -0.000000108 19 6 -0.000001471 -0.000000366 -0.000000108 20 6 -0.000000901 0.000000130 -0.000000025 21 6 0.000000013 0.000000459 0.000000002 22 6 0.000000342 0.000000109 0.000000003 23 6 0.000001043 -0.000000468 0.000000096 24 6 0.000000481 -0.000000312 0.000000050 25 6 0.000000174 -0.000000504 0.000000019 26 6 0.000000624 -0.000000697 -0.000000022 27 6 0.000000351 -0.000001075 -0.000000008 28 6 -0.000000263 -0.000000822 -0.000000119 29 6 -0.000000635 -0.000000440 -0.000000196 30 6 -0.000000503 -0.000000445 -0.000000066 31 6 -0.000000762 -0.000000726 0.000000327 32 1 0.000000969 0.000000817 0.000000062 33 1 -0.000000704 0.000001785 -0.000000092 34 1 0.000000539 -0.000000734 0.000000045 35 1 -0.000001501 -0.000001420 -0.000000105 36 1 -0.000000393 0.000000795 -0.000000050 37 1 0.000001489 -0.000000773 0.000000117 38 1 0.000001137 -0.000000775 0.000000104 39 1 0.000000683 -0.000001057 0.000000122 40 1 -0.000001273 -0.000000426 -0.000000042 41 1 -0.000000836 -0.000000203 -0.000000037 42 1 -0.000000321 0.000001551 -0.000000061 43 1 0.000000581 0.000001689 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001811 RMS 0.000000699 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 0.000000096 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 26 76 107 DE= 3.96D-11 DEPred=-1.56D-11 R=-2.54D+00 Trust test=-2.54D+00 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00138 0.00280 0.00332 0.00611 0.00990 Eigenvalues --- 0.01290 0.01426 0.01562 0.01641 0.01810 Eigenvalues --- 0.01914 0.01943 0.02023 0.02028 0.02105 Eigenvalues --- 0.02123 0.02152 0.02154 0.02175 0.02201 Eigenvalues --- 0.02209 0.02229 0.02267 0.02280 0.02367 Eigenvalues --- 0.02461 0.02517 0.02578 0.02611 0.02667 Eigenvalues --- 0.03202 0.03369 0.04443 0.04888 0.05420 Eigenvalues --- 0.05683 0.05908 0.06482 0.06826 0.07071 Eigenvalues --- 0.07588 0.07961 0.09267 0.10590 0.12311 Eigenvalues --- 0.12553 0.14423 0.15652 0.15814 0.15910 Eigenvalues --- 0.15985 0.15998 0.16002 0.16006 0.16159 Eigenvalues --- 0.16356 0.17355 0.18237 0.19895 0.21187 Eigenvalues --- 0.21993 0.22415 0.22856 0.22967 0.23835 Eigenvalues --- 0.24010 0.24411 0.24612 0.24933 0.25013 Eigenvalues --- 0.25588 0.25868 0.26200 0.26714 0.27993 Eigenvalues --- 0.29356 0.29947 0.31008 0.31356 0.32563 Eigenvalues --- 0.33137 0.33847 0.34361 0.34595 0.34965 Eigenvalues --- 0.35018 0.35199 0.35270 0.35332 0.35419 Eigenvalues --- 0.35431 0.35511 0.35616 0.35835 0.35892 Eigenvalues --- 0.36046 0.36446 0.36629 0.40498 0.42187 Eigenvalues --- 0.42516 0.42635 0.44696 0.45841 0.46382 Eigenvalues --- 0.46526 0.47553 0.48144 0.49355 0.49908 Eigenvalues --- 0.50880 0.51061 0.52280 0.52882 0.53621 Eigenvalues --- 0.54278 0.56876 0.57832 0.58596 0.60833 Eigenvalues --- 0.64505 0.67256 1.28512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-2.12345643D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37731 0.62269 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 -0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 -0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 -0.00000 0.00000 -0.00000 2.53443 R4 2.55325 0.00000 -0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 -0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 -0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 0.00000 -0.00000 0.00000 2.45874 R14 2.60146 -0.00000 -0.00000 0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 -0.00000 0.00000 -0.00000 2.19126 R16 2.04117 -0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 -0.00000 -0.00000 0.00000 -0.00000 2.95666 R22 2.78150 -0.00000 0.00000 -0.00000 0.00000 2.78150 R23 2.80238 -0.00000 0.00000 -0.00000 0.00000 2.80238 R24 2.78317 -0.00000 0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 0.00000 0.00000 -0.00000 0.00000 2.98858 R26 2.54340 -0.00000 -0.00000 0.00000 -0.00000 2.54340 R27 2.04470 -0.00000 -0.00000 0.00000 -0.00000 2.04470 R28 2.74416 -0.00000 0.00000 -0.00000 0.00000 2.74416 R29 2.54469 0.00000 -0.00000 0.00000 -0.00000 2.54469 R30 2.05629 -0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.019059D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675940 5.266866 7.282232 2 9 0 -1.112110 8.030605 3.892193 3 9 0 3.895921 9.710000 3.958761 4 8 0 3.114750 5.646233 4.846709 5 1 0 3.306546 5.419899 3.914991 6 7 0 5.274110 7.430741 0.934999 7 7 0 4.410506 6.014523 2.459434 8 7 0 4.980445 7.078954 3.073793 9 7 0 2.050511 7.512680 8.466842 10 7 0 -0.484135 9.387370 15.401928 11 6 0 4.610250 6.276182 1.179772 12 6 0 5.484047 7.909617 2.148437 13 6 0 4.949454 7.185153 4.522149 14 6 0 3.544677 6.939810 5.041686 15 6 0 2.434308 8.036710 4.932843 16 6 0 1.071788 7.565200 4.585904 17 6 0 0.122046 8.444054 4.215663 18 6 0 0.362439 9.864346 4.399282 19 6 0 1.650024 10.255202 4.347598 20 6 0 2.671524 9.404774 4.441680 21 6 0 3.085489 7.562563 6.293819 22 6 0 2.306298 6.890297 7.353247 23 6 0 1.026383 5.483217 8.854799 24 6 0 1.324872 6.728197 9.334690 25 6 0 0.937751 7.281968 10.646724 26 6 0 0.400394 6.469924 11.652747 27 6 0 0.030974 7.006645 12.875481 28 6 0 0.201129 8.375247 13.112440 29 6 0 0.743931 9.195424 12.117806 30 6 0 1.108011 8.648377 10.897412 31 6 0 -0.177892 8.935544 14.378867 32 1 0 4.264353 5.609171 0.403788 33 1 0 5.980243 8.834822 2.399912 34 1 0 0.846362 6.508840 4.649409 35 1 0 -0.458766 10.489137 4.744700 36 1 0 3.720693 8.340020 6.705880 37 1 0 0.459362 4.694685 9.327252 38 1 0 0.277581 5.404645 11.490599 39 1 0 -0.383032 6.371208 13.650055 40 1 0 0.876402 10.255197 12.304034 41 1 0 1.529302 9.276667 10.121831 42 1 0 5.323217 8.167807 4.797225 43 1 0 5.598901 6.417475 4.951391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186891 0.000000 3 F 5.976221 5.282534 0.000000 4 O 2.854097 4.945976 4.232361 0.000000 5 H 3.744410 5.132331 4.330617 0.977809 0.000000 6 N 7.610292 7.063188 4.029585 4.811318 4.098188 7 N 5.594303 6.051171 4.021110 2.741114 1.921186 8 N 5.649281 6.220501 2.980228 2.945630 2.502402 9 N 2.566571 5.585502 5.343833 4.209702 5.164949 10 N 9.358095 11.606428 12.257041 11.762684 12.730271 11 C 6.846088 6.571197 4.474835 4.009961 3.148697 12 C 6.916767 6.823826 3.006791 4.244661 3.749789 13 C 4.691884 6.152576 2.793240 2.416558 2.486747 14 C 3.363178 4.919027 2.995004 1.377024 1.906902 15 C 3.710362 3.695953 2.425911 2.486927 2.940157 16 C 3.594096 2.338214 3.601278 2.814987 3.169634 17 C 4.681127 1.341161 3.988829 4.145154 4.401926 18 C 5.583324 2.407081 3.564180 5.056470 5.353075 19 C 5.787594 3.575697 2.343607 4.861804 5.129461 20 C 5.116855 4.062777 1.351119 3.806196 4.069383 21 C 2.869497 4.858673 3.274260 2.401521 3.209157 22 C 1.742964 4.996470 4.690433 2.912735 3.870939 23 C 1.715139 5.974094 7.076096 4.522460 5.441034 24 C 2.543879 6.103763 6.663486 4.951392 5.917078 25 C 3.990660 7.098315 7.705515 6.407428 7.375277 26 C 4.709115 8.059131 9.050647 7.373489 8.331934 27 C 6.084174 9.113430 10.087311 8.707558 9.671479 28 C 6.769669 9.319674 9.961069 9.179271 10.147450 29 C 6.299602 8.512485 8.761840 8.431275 9.386573 30 C 4.982639 7.374529 7.552773 7.046338 8.000677 31 C 8.201104 10.567024 11.214916 10.607690 11.575567 32 H 7.357312 6.851179 5.439703 4.589390 3.644416 33 H 7.422559 7.292128 2.745968 4.936088 4.594107 34 H 3.026955 2.593213 4.474844 2.434873 2.788846 35 H 6.186126 2.682910 4.493112 6.019481 6.368921 36 H 3.735970 5.600764 3.074770 3.328689 4.060502 37 H 2.447358 6.567933 8.110734 5.294506 6.158324 38 H 4.436749 8.158596 9.399843 7.228359 8.158719 39 H 6.782927 9.924768 11.107571 9.500472 10.454158 40 H 7.123286 8.925360 8.891474 9.047897 9.983072 41 H 4.915621 6.880270 6.616048 6.597015 7.520512 42 H 5.281415 6.500103 2.262422 3.352329 3.520837 43 H 4.705990 6.982961 3.837470 2.603224 2.706321 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193104 6.625934 6.152853 0.000000 10 N 15.693241 14.242253 13.681130 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821930 15.424071 12 C 1.321297 2.200134 1.341604 7.202012 14.610201 13 C 3.610174 2.432207 1.452574 4.906297 12.358934 14 C 4.482948 2.876428 2.439957 3.780530 11.382289 15 C 4.941096 3.756642 3.294871 3.593196 10.951864 16 C 5.568366 4.251296 4.219065 4.002791 11.078248 17 C 6.191391 5.232385 5.174109 4.760142 11.242323 18 C 6.484458 5.913628 5.553495 4.992491 11.045470 19 C 5.723409 5.400814 4.775231 4.964876 11.291855 20 C 4.792397 4.295016 3.551291 4.490835 11.405504 21 C 5.790024 4.342189 3.767399 2.407426 9.951371 22 C 7.091818 5.398526 5.049789 1.301108 8.877114 23 C 9.195611 7.255018 7.183385 2.306094 7.771034 24 C 9.308321 7.569651 7.258448 1.376635 6.866956 25 C 10.636904 8.983216 8.586843 2.458322 5.391330 26 C 11.812975 10.040189 9.744035 3.736337 4.832209 27 C 13.047813 11.342779 10.980691 4.875520 3.509434 28 C 13.225630 11.695230 11.193599 5.074033 2.595330 29 C 12.193924 10.809536 10.208901 4.227093 3.511473 30 C 10.866862 9.436268 8.869490 2.843552 4.834429 31 C 14.585141 13.101857 12.564237 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575388 16.179219 33 H 2.148496 3.228266 2.129973 7.348367 14.530861 34 H 5.852494 4.212299 4.460743 4.126799 11.210389 35 H 7.532163 6.996744 6.633724 5.386103 10.714058 36 H 6.045076 4.890407 4.045901 2.564174 9.715903 37 H 10.054735 8.032462 8.076551 3.348605 7.733898 38 H 11.852892 9.950626 9.785850 4.090256 5.633898 39 H 13.957023 12.179295 11.879608 5.838731 3.489487 40 H 12.512886 11.286689 10.589099 4.860450 3.493012 41 H 10.091031 8.812222 8.149550 2.474327 5.652045 42 H 3.932234 3.306802 2.067198 4.960432 12.152054 43 H 4.154949 2.790072 2.084566 5.113603 12.451398 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615601 1.517732 0.000000 15 C 4.681851 4.131583 2.686965 1.564595 0.000000 16 C 5.077796 5.052514 3.896768 2.591145 1.482953 17 C 5.836119 5.771491 4.998264 3.828768 2.454961 18 C 6.425268 5.926056 5.313557 4.369466 2.813820 19 C 5.884782 5.003780 4.510201 3.881146 2.424731 20 C 4.918007 3.924888 3.181534 2.682993 1.472790 21 C 5.489367 4.801845 2.599157 1.471908 1.581489 22 C 6.617940 6.182811 3.884370 2.622851 2.681232 23 C 8.507582 8.410320 6.087605 4.796176 4.887159 24 C 8.803449 8.386699 6.042099 4.837582 4.724332 25 C 10.204021 9.658345 7.322128 6.191090 5.954641 26 C 11.289093 10.874196 8.488282 7.335764 7.193659 27 C 12.581453 12.067346 9.695435 8.585972 8.361970 28 C 12.893215 12.179302 9.887164 8.853071 8.485723 29 C 11.962901 11.113520 8.911881 7.937472 7.471525 30 C 10.598374 9.810200 7.585625 6.568568 6.140789 31 C 14.290368 13.516416 11.247597 10.248094 9.841689 32 H 1.080138 3.134247 4.462508 4.878383 5.454755 33 H 3.148375 1.079562 2.878858 4.062268 4.430167 34 H 5.124389 5.452078 4.160404 2.760529 2.221777 35 H 7.493506 6.979365 6.341505 5.358496 3.797324 36 H 5.965619 4.905604 2.759031 2.181997 2.211434 37 H 9.279679 9.333736 7.032238 5.738104 5.863478 38 H 11.218055 10.984451 8.576474 7.390476 7.388058 39 H 13.433162 13.002943 10.602669 9.479147 9.311341 40 H 12.390455 11.395977 9.304443 8.417433 7.853865 41 H 9.922478 9.004657 6.886822 5.943948 5.411296 42 H 4.143975 2.666197 1.086726 2.175073 2.895060 43 H 3.901603 3.177457 1.093324 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640449 3.725285 4.037633 3.619205 2.644905 22 C 3.104464 4.126687 4.620548 4.559299 3.864350 23 C 4.749756 5.577272 6.283848 6.593606 6.128679 24 C 4.828623 5.531310 5.926209 6.116909 5.737515 25 C 6.068915 6.585921 6.784555 7.001889 6.783424 26 C 7.182664 7.699667 8.008513 8.321965 8.109922 27 C 8.373313 8.778774 8.951104 9.268184 9.157102 28 C 8.609067 8.897394 8.840959 9.080528 9.074406 29 C 7.713279 7.962108 7.756842 7.894319 7.917218 30 C 6.403883 6.757192 6.652831 6.765777 6.685296 31 C 9.967029 10.179500 10.037267 10.281495 10.348286 32 H 5.613253 6.302829 7.021069 6.631286 5.766132 33 H 5.521180 6.145578 6.051208 4.955982 3.929540 34 H 1.082010 2.111355 3.399435 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377472 4.349924 3.676559 2.713126 37 H 5.576316 6.348219 7.142805 7.558702 7.137745 38 H 7.278295 7.885866 8.377524 8.742652 8.450990 39 H 9.257481 9.672618 9.916377 10.283697 10.164988 40 H 8.175805 8.322922 7.931080 7.993958 8.109395 41 H 5.812480 6.128330 5.869796 5.857804 5.795273 42 H 4.299121 5.240869 5.257940 4.248733 2.947538 43 H 4.684613 5.885937 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092758 4.721746 3.032154 2.508934 1.400089 27 C 7.277182 5.973751 4.413338 3.780067 2.421860 28 C 7.448059 6.309130 5.212713 4.271646 2.796002 29 C 6.485982 5.518662 4.950502 3.764364 2.421356 30 C 5.126645 4.133745 3.767912 2.485200 1.399609 31 C 8.826253 7.727456 6.624512 5.707398 4.231768 32 H 6.316480 7.332819 9.050961 9.468567 10.898727 33 H 5.016050 6.466419 8.799975 8.614029 9.790199 34 H 2.971212 3.096395 4.332392 4.714759 6.047633 35 H 4.850397 5.234667 6.645134 6.196292 6.860763 36 H 1.085227 2.126333 4.476436 3.904942 4.939078 37 H 4.931834 3.482611 1.080050 2.210053 2.943450 38 H 6.288679 4.841543 2.741225 2.737983 2.161548 39 H 8.219743 6.866712 5.076362 4.654756 3.404988 40 H 6.946440 6.154465 5.889949 4.632262 3.404487 41 H 4.473651 3.736782 4.030950 2.675085 2.145756 42 H 2.759265 4.155368 6.491049 6.216738 7.364351 43 H 3.070924 4.102890 6.084189 6.130022 7.410161 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925189 13.244529 13.626107 12.746481 11.371693 33 H 11.060850 12.184973 12.180625 11.044748 9.796985 34 H 7.017631 8.281360 8.690379 7.937581 6.609359 35 H 8.038242 8.858735 8.655810 7.581745 6.610526 36 H 6.244448 7.311354 7.309760 6.235526 4.948751 37 H 2.926239 4.256595 5.285912 5.303284 4.303234 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871143 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609017 9.726991 9.768399 8.695791 7.430424 43 H 8.481473 9.702583 9.978553 9.090943 7.778186 31 32 33 34 35 31 C 0.000000 32 H 15.036659 0.000000 33 H 13.469526 4.163366 0.000000 34 H 10.079699 5.524252 6.068538 0.000000 35 H 9.762669 8.060114 7.049512 4.189893 0.000000 36 H 8.627187 6.889808 4.887919 3.980461 5.092427 37 H 6.626446 9.743841 9.777980 5.032211 7.444354 38 H 4.584407 11.783613 11.266191 6.953031 8.479470 39 H 2.673774 14.058537 13.157750 9.085262 9.811647 40 H 2.675435 13.216641 11.232020 8.522287 7.679904 41 H 4.599264 10.741107 8.923796 6.170468 5.859695 42 H 11.075174 5.193274 2.573655 4.776636 6.230784 43 H 11.339722 4.807813 3.535398 4.762999 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585209 2.284110 0.000000 39 H 8.302912 4.712428 2.456400 0.000000 40 H 6.564848 6.320953 4.954605 4.299223 0.000000 41 H 4.165120 4.771864 4.293353 4.954500 2.479074 42 H 2.498140 7.499387 8.825801 10.684645 8.971262 43 H 3.209684 6.966421 8.491378 10.557102 9.544184 41 42 43 41 H 0.000000 42 H 6.631349 0.000000 43 H 7.174264 1.778603 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): 0.3240873 0.0641933 0.0618321 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 2862.2131073800 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 = 2862.1790151660 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000017 0.000007 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3045. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2857 1711. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3045. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2783 85. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001210 -0.000000264 0.000000105 2 9 -0.000000231 -0.000001780 0.000000036 3 9 -0.000001135 0.000000769 -0.000000099 4 8 0.000000967 0.000000404 0.000000059 5 1 0.000001073 0.000000454 0.000000064 6 7 -0.000000029 0.000001388 -0.000000076 7 7 0.000000800 0.000001028 0.000000048 8 7 0.000000174 0.000001285 -0.000000009 9 7 0.000000034 0.000000017 0.000000023 10 7 -0.000000833 -0.000001035 -0.000000067 11 6 0.000000592 0.000001014 0.000000010 12 6 -0.000000174 0.000001480 0.000000026 13 6 0.000000192 0.000001337 -0.000000028 14 6 0.000000353 0.000000649 -0.000000023 15 6 -0.000000214 0.000000067 -0.000000015 16 6 -0.000000009 -0.000000673 0.000000023 17 6 -0.000000561 -0.000001105 -0.000000021 18 6 -0.000001179 -0.000001033 -0.000000063 19 6 -0.000001388 -0.000000365 -0.000000093 20 6 -0.000000940 0.000000219 -0.000000084 21 6 -0.000000014 0.000000428 -0.000000016 22 6 0.000000343 0.000000090 0.000000026 23 6 0.000001125 -0.000000501 0.000000089 24 6 0.000000452 -0.000000346 0.000000033 25 6 0.000000211 -0.000000482 0.000000033 26 6 0.000000638 -0.000000712 0.000000059 27 6 0.000000376 -0.000000874 0.000000042 28 6 -0.000000332 -0.000000781 -0.000000050 29 6 -0.000000780 -0.000000527 -0.000000048 30 6 -0.000000492 -0.000000411 -0.000000030 31 6 -0.000000611 -0.000000907 0.000000045 32 1 0.000000930 0.000000831 0.000000035 33 1 -0.000000692 0.000001794 -0.000000095 34 1 0.000000522 -0.000000780 0.000000065 35 1 -0.000001510 -0.000001422 -0.000000071 36 1 -0.000000370 0.000000805 -0.000000046 37 1 0.000001514 -0.000000782 0.000000121 38 1 0.000001176 -0.000000797 0.000000108 39 1 0.000000702 -0.000001050 0.000000083 40 1 -0.000001315 -0.000000450 -0.000000085 41 1 -0.000000831 -0.000000199 -0.000000064 42 1 -0.000000321 0.000001535 -0.000000056 43 1 0.000000580 0.000001679 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001794 RMS 0.000000700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000025 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 26 76 108 DE= 4.55D-12 DEPred=-3.02D-11 R=-1.51D-01 Trust test=-1.51D-01 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00186 0.00215 0.00332 0.00575 0.00863 Eigenvalues --- 0.01237 0.01538 0.01590 0.01653 0.01814 Eigenvalues --- 0.01914 0.01935 0.01977 0.02029 0.02086 Eigenvalues --- 0.02111 0.02143 0.02155 0.02171 0.02200 Eigenvalues --- 0.02208 0.02229 0.02260 0.02266 0.02357 Eigenvalues --- 0.02449 0.02527 0.02589 0.02611 0.02798 Eigenvalues --- 0.03153 0.03524 0.04098 0.04920 0.05415 Eigenvalues --- 0.05728 0.05837 0.06402 0.06870 0.07171 Eigenvalues --- 0.07612 0.07982 0.09250 0.10516 0.12331 Eigenvalues --- 0.12750 0.14587 0.15531 0.15812 0.15906 Eigenvalues --- 0.15983 0.15998 0.16001 0.16006 0.16158 Eigenvalues --- 0.16375 0.17268 0.18359 0.19950 0.21057 Eigenvalues --- 0.21977 0.22566 0.22824 0.22976 0.23724 Eigenvalues --- 0.24028 0.24387 0.24512 0.24886 0.25009 Eigenvalues --- 0.25660 0.25798 0.26001 0.27030 0.28007 Eigenvalues --- 0.28930 0.29991 0.30609 0.31210 0.32573 Eigenvalues --- 0.33149 0.33863 0.34346 0.34597 0.34993 Eigenvalues --- 0.35029 0.35179 0.35273 0.35305 0.35416 Eigenvalues --- 0.35430 0.35510 0.35590 0.35848 0.35856 Eigenvalues --- 0.36048 0.36468 0.36702 0.39360 0.41891 Eigenvalues --- 0.42517 0.42644 0.43557 0.45838 0.46308 Eigenvalues --- 0.46595 0.47759 0.48187 0.48930 0.50116 Eigenvalues --- 0.50581 0.50903 0.52258 0.52896 0.53714 Eigenvalues --- 0.54081 0.56833 0.57885 0.58684 0.60892 Eigenvalues --- 0.64508 0.67311 1.28543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.51788682D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82469 0.17531 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29372 R2 3.24114 -0.00000 -0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 -0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 -0.00000 0.00000 0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 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0.00000 0.00100 D110 -3.14138 -0.00000 -0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 -0.00000 -0.00000 -0.00000 0.00191 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=-2.278210D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675946 5.266863 7.282234 2 9 0 -1.112109 8.030611 3.892201 3 9 0 3.895924 9.709999 3.958762 4 8 0 3.114750 5.646232 4.846708 5 1 0 3.306543 5.419899 3.914990 6 7 0 5.274106 7.430741 0.934997 7 7 0 4.410504 6.014522 2.459431 8 7 0 4.980443 7.078953 3.073791 9 7 0 2.050513 7.512679 8.466842 10 7 0 -0.484144 9.387373 15.401923 11 6 0 4.610246 6.276182 1.179769 12 6 0 5.484045 7.909616 2.148434 13 6 0 4.949455 7.185150 4.522146 14 6 0 3.544678 6.939809 5.041685 15 6 0 2.434310 8.036711 4.932845 16 6 0 1.071789 7.565203 4.585908 17 6 0 0.122047 8.444058 4.215670 18 6 0 0.362442 9.864349 4.399289 19 6 0 1.650028 10.255204 4.347602 20 6 0 2.671527 9.404774 4.441683 21 6 0 3.085492 7.562561 6.293819 22 6 0 2.306301 6.890296 7.353247 23 6 0 1.026388 5.483215 8.854801 24 6 0 1.324875 6.728196 9.334690 25 6 0 0.937751 7.281968 10.646723 26 6 0 0.400399 6.469923 11.652748 27 6 0 0.030977 7.006645 12.875481 28 6 0 0.201124 8.375248 13.112437 29 6 0 0.743922 9.195426 12.117801 30 6 0 1.108004 8.648378 10.897408 31 6 0 -0.177899 8.935546 14.378863 32 1 0 4.264347 5.609172 0.403786 33 1 0 5.980242 8.834821 2.399910 34 1 0 0.846362 6.508843 4.649413 35 1 0 -0.458761 10.489141 4.744709 36 1 0 3.720698 8.340017 6.705880 37 1 0 0.459367 4.694683 9.327253 38 1 0 0.277592 5.404643 11.490602 39 1 0 -0.383025 6.371207 13.650057 40 1 0 0.876387 10.255200 12.304026 41 1 0 1.529291 9.276668 10.121825 42 1 0 5.323219 8.167803 4.797223 43 1 0 5.598901 6.417471 4.951387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186895 0.000000 3 F 5.976221 5.282535 0.000000 4 O 2.854096 4.945976 4.232361 0.000000 5 H 3.744409 5.132332 4.330617 0.977809 0.000000 6 N 7.610292 7.063190 4.029585 4.811318 4.098189 7 N 5.594303 6.051173 4.021111 2.741114 1.921186 8 N 5.649280 6.220502 2.980228 2.945630 2.502402 9 N 2.566571 5.585496 5.343832 4.209702 5.164949 10 N 9.358095 11.606414 12.257040 11.762684 12.730271 11 C 6.846087 6.571199 4.474835 4.009961 3.148697 12 C 6.916766 6.823827 3.006791 4.244661 3.749790 13 C 4.691883 6.152577 2.793240 2.416558 2.486747 14 C 3.363178 4.919028 2.995004 1.377024 1.906902 15 C 3.710364 3.695953 2.425911 2.486927 2.940157 16 C 3.594099 2.338214 3.601278 2.814987 3.169635 17 C 4.681131 1.341161 3.988829 4.145155 4.401927 18 C 5.583327 2.407081 3.564180 5.056470 5.353075 19 C 5.787597 3.575697 2.343607 4.861804 5.129461 20 C 5.116856 4.062777 1.351119 3.806196 4.069384 21 C 2.869497 4.858673 3.274260 2.401521 3.209158 22 C 1.742964 4.996468 4.690433 2.912735 3.870938 23 C 1.715139 5.974093 7.076096 4.522459 5.441034 24 C 2.543879 6.103758 6.663486 4.951392 5.917077 25 C 3.990660 7.098307 7.705514 6.407428 7.375277 26 C 4.709115 8.059126 9.050646 7.373489 8.331934 27 C 6.084174 9.113423 10.087310 8.707558 9.671478 28 C 6.769669 9.319662 9.961067 9.179271 10.147450 29 C 6.299602 8.512470 8.761839 8.431275 9.386573 30 C 4.982639 7.374515 7.552771 7.046338 8.000676 31 C 8.201105 10.567011 11.214915 10.607690 11.575567 32 H 7.357312 6.851182 5.439703 4.589390 3.644416 33 H 7.422558 7.292128 2.745968 4.936088 4.594107 34 H 3.026958 2.593213 4.474844 2.434873 2.788848 35 H 6.186129 2.682910 4.493112 6.019481 6.368922 36 H 3.735969 5.600763 3.074770 3.328689 4.060502 37 H 2.447358 6.567934 8.110735 5.294506 6.158323 38 H 4.436749 8.158596 9.399842 7.228358 8.158718 39 H 6.782927 9.924763 11.107571 9.500472 10.454158 40 H 7.123286 8.925341 8.891473 9.047897 9.983072 41 H 4.915621 6.880253 6.616047 6.597015 7.520512 42 H 5.281414 6.500103 2.262423 3.352329 3.520837 43 H 4.705987 6.982962 3.837470 2.603224 2.706321 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193104 6.625935 6.152854 0.000000 10 N 15.693241 14.242254 13.681132 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821930 15.424071 12 C 1.321297 2.200134 1.341604 7.202012 14.610202 13 C 3.610174 2.432207 1.452574 4.906298 12.358937 14 C 4.482948 2.876429 2.439957 3.780530 11.382290 15 C 4.941096 3.756643 3.294871 3.593194 10.951861 16 C 5.568366 4.251297 4.219066 4.002788 11.078241 17 C 6.191392 5.232387 5.174110 4.760138 11.242312 18 C 6.484459 5.913630 5.553495 4.992487 11.045460 19 C 5.723409 5.400815 4.775231 4.964873 11.291848 20 C 4.792397 4.295017 3.551291 4.490833 11.405500 21 C 5.790024 4.342189 3.767399 2.407426 9.951372 22 C 7.091818 5.398526 5.049790 1.301108 8.877115 23 C 9.195611 7.255017 7.183384 2.306094 7.771034 24 C 9.308321 7.569651 7.258448 1.376635 6.866956 25 C 10.636904 8.983216 8.586843 2.458322 5.391331 26 C 11.812975 10.040189 9.744035 3.736337 4.832209 27 C 13.047813 11.342780 10.980691 4.875520 3.509434 28 C 13.225629 11.695231 11.193600 5.074033 2.595330 29 C 12.193924 10.809537 10.208903 4.227094 3.511474 30 C 10.866862 9.436268 8.869491 2.843552 4.834429 31 C 14.585141 13.101857 12.564238 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575388 16.179218 33 H 2.148496 3.228266 2.129973 7.348367 14.530862 34 H 5.852495 4.212301 4.460744 4.126794 11.210382 35 H 7.532163 6.996745 6.633724 5.386098 10.714045 36 H 6.045076 4.890407 4.045901 2.564175 9.715905 37 H 10.054735 8.032461 8.076550 3.348605 7.733897 38 H 11.852891 9.950626 9.785849 4.090256 5.633898 39 H 13.957023 12.179295 11.879608 5.838731 3.489487 40 H 12.512886 11.286690 10.589101 4.860450 3.493012 41 H 10.091031 8.812222 8.149552 2.474328 5.652045 42 H 3.932234 3.306802 2.067198 4.960433 12.152057 43 H 4.154949 2.790072 2.084566 5.113605 12.451403 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615601 1.517732 0.000000 15 C 4.681852 4.131583 2.686965 1.564595 0.000000 16 C 5.077798 5.052515 3.896768 2.591145 1.482953 17 C 5.836120 5.771491 4.998264 3.828769 2.454961 18 C 6.425269 5.926056 5.313557 4.369466 2.813820 19 C 5.884783 5.003780 4.510201 3.881146 2.424731 20 C 4.918008 3.924888 3.181534 2.682993 1.472790 21 C 5.489367 4.801845 2.599158 1.471908 1.581489 22 C 6.617940 6.182810 3.884370 2.622851 2.681231 23 C 8.507581 8.410320 6.087605 4.796176 4.887159 24 C 8.803449 8.386699 6.042099 4.837582 4.724330 25 C 10.204021 9.658346 7.322129 6.191090 5.954639 26 C 11.289093 10.874196 8.488282 7.335764 7.193657 27 C 12.581453 12.067346 9.695436 8.585972 8.361968 28 C 12.893214 12.179302 9.887167 8.853071 8.485720 29 C 11.962900 11.113521 8.911885 7.937472 7.471521 30 C 10.598373 9.810201 7.585628 6.568568 6.140785 31 C 14.290368 13.516417 11.247600 10.248094 9.841686 32 H 1.080138 3.134247 4.462508 4.878383 5.454755 33 H 3.148375 1.079562 2.878858 4.062268 4.430166 34 H 5.124391 5.452079 4.160404 2.760529 2.221777 35 H 7.493507 6.979365 6.341505 5.358496 3.797324 36 H 5.965619 4.905604 2.759031 2.181997 2.211434 37 H 9.279678 9.333736 7.032238 5.738103 5.863478 38 H 11.218055 10.984450 8.576473 7.390475 7.388058 39 H 13.433162 13.002943 10.602669 9.479147 9.311340 40 H 12.390455 11.395978 9.304447 8.417434 7.853861 41 H 9.922478 9.004658 6.886826 5.943948 5.411291 42 H 4.143975 2.666197 1.086726 2.175073 2.895061 43 H 3.901603 3.177457 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332495 0.000000 21 C 2.640449 3.725285 4.037632 3.619205 2.644905 22 C 3.104463 4.126686 4.620547 4.559299 3.864350 23 C 4.749756 5.577272 6.283848 6.593606 6.128680 24 C 4.828620 5.531306 5.926206 6.116907 5.737513 25 C 6.068910 6.585915 6.784550 7.001885 6.783422 26 C 7.182661 7.699663 8.008510 8.321963 8.109921 27 C 8.373309 8.778769 8.951099 9.268181 9.157100 28 C 8.609061 8.897385 8.840950 9.080522 9.074402 29 C 7.713270 7.962095 7.756830 7.894311 7.917214 30 C 6.403875 6.757181 6.652820 6.765770 6.685292 31 C 9.967022 10.179490 10.037258 10.281488 10.348282 32 H 5.613255 6.302831 7.021071 6.631287 5.766133 33 H 5.521180 6.145578 6.051208 4.955981 3.929539 34 H 1.082010 2.111355 3.399436 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377472 4.349923 3.676559 2.713126 37 H 5.576316 6.348219 7.142806 7.558703 7.137745 38 H 7.278295 7.885866 8.377524 8.742652 8.450990 39 H 9.257478 9.672614 9.916374 10.283695 10.164987 40 H 8.175795 8.322907 7.931064 7.993948 8.109389 41 H 5.812470 6.128316 5.869781 5.857795 5.795268 42 H 4.299121 5.240870 5.257940 4.248733 2.947538 43 H 4.684614 5.885938 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092758 4.721745 3.032155 2.508934 1.400089 27 C 7.277182 5.973751 4.413338 3.780067 2.421860 28 C 7.448059 6.309130 5.212713 4.271646 2.796002 29 C 6.485982 5.518662 4.950502 3.764364 2.421356 30 C 5.126645 4.133745 3.767912 2.485200 1.399609 31 C 8.826253 7.727456 6.624512 5.707398 4.231768 32 H 6.316480 7.332819 9.050961 9.468567 10.898727 33 H 5.016049 6.466419 8.799974 8.614029 9.790199 34 H 2.971212 3.096394 4.332391 4.714755 6.047628 35 H 4.850396 5.234666 6.645135 6.196288 6.860756 36 H 1.085227 2.126333 4.476436 3.904943 4.939079 37 H 4.931833 3.482611 1.080050 2.210053 2.943449 38 H 6.288678 4.841542 2.741226 2.737983 2.161548 39 H 8.219743 6.866712 5.076362 4.654756 3.404988 40 H 6.946441 6.154466 5.889949 4.632262 3.404487 41 H 4.473651 3.736782 4.030949 2.675085 2.145756 42 H 2.759265 4.155368 6.491049 6.216739 7.364353 43 H 3.070924 4.102890 6.084188 6.130024 7.410163 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925189 13.244528 13.626106 12.746481 11.371692 33 H 11.060850 12.184973 12.180626 11.044750 9.796987 34 H 7.017628 8.281356 8.690373 7.937572 6.609351 35 H 8.038238 8.858729 8.655799 7.581730 6.610512 36 H 6.244448 7.311354 7.309761 6.235528 4.948754 37 H 2.926240 4.256596 5.285912 5.303284 4.303234 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871143 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609017 9.726992 9.768402 8.695795 7.430428 43 H 8.481474 9.702585 9.978557 9.090948 7.778192 31 32 33 34 35 31 C 0.000000 32 H 15.036658 0.000000 33 H 13.469527 4.163366 0.000000 34 H 10.079692 5.524254 6.068539 0.000000 35 H 9.762656 8.060115 7.049512 4.189893 0.000000 36 H 8.627188 6.889808 4.887919 3.980460 5.092426 37 H 6.626446 9.743841 9.777980 5.032210 7.444355 38 H 4.584407 11.783614 11.266190 6.953031 8.479470 39 H 2.673774 14.058537 13.157749 9.085259 9.811643 40 H 2.675435 13.216640 11.232023 8.522277 7.679885 41 H 4.599264 10.741106 8.923798 6.170458 5.859678 42 H 11.075178 5.193274 2.573655 4.776636 6.230784 43 H 11.339727 4.807813 3.535398 4.763000 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585208 2.284112 0.000000 39 H 8.302912 4.712429 2.456400 0.000000 40 H 6.564851 6.320952 4.954605 4.299223 0.000000 41 H 4.165124 4.771863 4.293353 4.954500 2.479074 42 H 2.498140 7.499387 8.825800 10.684646 8.971267 43 H 3.209684 6.966420 8.491377 10.557103 9.544192 41 42 43 41 H 0.000000 42 H 6.631355 0.000000 43 H 7.174270 1.778603 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): 0.3240874 0.0641934 0.0618321 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 2862.2131928387 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 = 2862.1791006224 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2346 1840. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2362 1961. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001154 -0.000000231 0.000000102 2 9 -0.000000157 -0.000001762 0.000000038 3 9 -0.000001163 0.000000742 -0.000000072 4 8 0.000000951 0.000000406 0.000000055 5 1 0.000001089 0.000000486 0.000000072 6 7 0.000000067 0.000001361 -0.000000051 7 7 0.000000773 0.000001038 0.000000087 8 7 0.000000187 0.000001268 -0.000000060 9 7 0.000000087 0.000000019 0.000000048 10 7 -0.000000800 -0.000001055 -0.000000037 11 6 0.000000590 0.000001007 0.000000027 12 6 -0.000000262 0.000001545 0.000000030 13 6 0.000000207 0.000001349 -0.000000081 14 6 0.000000318 0.000000573 0.000000001 15 6 -0.000000171 0.000000164 0.000000016 16 6 -0.000000008 -0.000000699 0.000000017 17 6 -0.000000667 -0.000001131 -0.000000072 18 6 -0.000001143 -0.000000996 -0.000000074 19 6 -0.000001332 -0.000000480 -0.000000070 20 6 -0.000000973 0.000000283 -0.000000142 21 6 0.000000034 0.000000458 0.000000018 22 6 0.000000359 0.000000081 -0.000000004 23 6 0.000001081 -0.000000498 0.000000101 24 6 0.000000450 -0.000000397 0.000000040 25 6 0.000000196 -0.000000500 0.000000014 26 6 0.000000595 -0.000000713 0.000000068 27 6 0.000000332 -0.000000910 0.000000014 28 6 -0.000000319 -0.000000785 -0.000000014 29 6 -0.000000702 -0.000000526 -0.000000060 30 6 -0.000000478 -0.000000378 -0.000000019 31 6 -0.000000630 -0.000000882 0.000000005 32 1 0.000000944 0.000000822 0.000000043 33 1 -0.000000693 0.000001792 -0.000000104 34 1 0.000000523 -0.000000806 0.000000060 35 1 -0.000001535 -0.000001417 -0.000000081 36 1 -0.000000384 0.000000787 -0.000000043 37 1 0.000001512 -0.000000762 0.000000118 38 1 0.000001139 -0.000000782 0.000000092 39 1 0.000000676 -0.000001040 0.000000065 40 1 -0.000001272 -0.000000456 -0.000000068 41 1 -0.000000806 -0.000000207 -0.000000038 42 1 -0.000000323 0.000001532 -0.000000057 43 1 0.000000557 0.000001698 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001792 RMS 0.000000698 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 0.000000047 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 26 76 109 DE= 1.36D-12 DEPred=-2.28D-12 R=-5.99D-01 Trust test=-5.99D-01 RLast= 1.27D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00174 0.00220 0.00321 0.00600 0.00931 Eigenvalues --- 0.01311 0.01546 0.01620 0.01635 0.01814 Eigenvalues --- 0.01924 0.01939 0.02006 0.02031 0.02104 Eigenvalues --- 0.02127 0.02154 0.02161 0.02181 0.02201 Eigenvalues --- 0.02210 0.02231 0.02267 0.02284 0.02383 Eigenvalues --- 0.02461 0.02526 0.02580 0.02611 0.02811 Eigenvalues --- 0.03189 0.03454 0.04451 0.04886 0.05377 Eigenvalues --- 0.05761 0.05857 0.06386 0.06913 0.07177 Eigenvalues --- 0.07634 0.07936 0.09257 0.10584 0.12335 Eigenvalues --- 0.12769 0.14551 0.15638 0.15811 0.15919 Eigenvalues --- 0.15963 0.15998 0.16002 0.16006 0.16150 Eigenvalues --- 0.16398 0.17350 0.18313 0.19989 0.21107 Eigenvalues --- 0.21995 0.22400 0.22865 0.22981 0.23852 Eigenvalues --- 0.24049 0.24435 0.24555 0.24883 0.25012 Eigenvalues --- 0.25676 0.25835 0.26087 0.26992 0.28012 Eigenvalues --- 0.29281 0.29764 0.30748 0.31221 0.32509 Eigenvalues --- 0.33194 0.33589 0.34334 0.34655 0.34993 Eigenvalues --- 0.35011 0.35194 0.35263 0.35293 0.35419 Eigenvalues --- 0.35428 0.35510 0.35582 0.35841 0.35860 Eigenvalues --- 0.36043 0.36440 0.36466 0.39907 0.42089 Eigenvalues --- 0.42516 0.42777 0.44381 0.45835 0.46023 Eigenvalues --- 0.46564 0.47628 0.48152 0.49076 0.50081 Eigenvalues --- 0.50576 0.50930 0.52052 0.52889 0.53679 Eigenvalues --- 0.54148 0.56829 0.57846 0.58688 0.60877 Eigenvalues --- 0.64489 0.67026 1.28456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-5.66148237D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74319532D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003059 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29373 R2 3.24114 0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 -0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 -0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 -0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 0.00000 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R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 -0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 0.00000 0.00000 0.00000 0.00000 1.55291 A2 1.86620 -0.00000 0.00000 -0.00000 -0.00000 1.86620 A3 1.79354 -0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 -0.00000 0.00000 -0.00000 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0.00000 -0.00717 D96 3.13519 -0.00000 0.00000 0.00000 0.00000 3.13519 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 0.00000 0.00000 3.12396 D100 -0.01126 0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13370 0.00000 0.00000 0.00000 0.00000 3.13371 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 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 0.000031 0.000004 NO Predicted change in Energy=-1.795116D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675923 5.266879 7.282223 2 9 0 -1.112120 8.030585 3.892180 3 9 0 3.895899 9.710004 3.958736 4 8 0 3.114755 5.646238 4.846715 5 1 0 3.306560 5.419898 3.915001 6 7 0 5.274131 7.430729 0.935006 7 7 0 4.410527 6.014518 2.459446 8 7 0 4.980452 7.078959 3.073801 9 7 0 2.050505 7.512688 8.466841 10 7 0 -0.484103 9.387356 15.401947 11 6 0 4.610278 6.276167 1.179783 12 6 0 5.484056 7.909617 2.148440 13 6 0 4.949451 7.185169 4.522155 14 6 0 3.544672 6.939819 5.041685 15 6 0 2.434298 8.036711 4.932831 16 6 0 1.071780 7.565192 4.585890 17 6 0 0.122032 8.444040 4.215651 18 6 0 0.362418 9.864334 4.399271 19 6 0 1.650001 10.255196 4.347584 20 6 0 2.671506 9.404774 4.441664 21 6 0 3.085475 7.562576 6.293814 22 6 0 2.306286 6.890309 7.353242 23 6 0 1.026370 5.483227 8.854792 24 6 0 1.324865 6.728204 9.334688 25 6 0 0.937751 7.281970 10.646725 26 6 0 0.400365 6.469930 11.652735 27 6 0 0.030953 7.006647 12.875474 28 6 0 0.201145 8.375241 13.112450 29 6 0 0.743976 9.195415 12.117829 30 6 0 1.108047 8.648371 10.897431 31 6 0 -0.177867 8.935534 14.378881 32 1 0 4.264391 5.609147 0.403803 33 1 0 5.980244 8.834827 2.399911 34 1 0 0.846362 6.508831 4.649391 35 1 0 -0.458790 10.489120 4.744692 36 1 0 3.720671 8.340039 6.705874 37 1 0 0.459349 4.694694 9.327243 38 1 0 0.277521 5.404657 11.490575 39 1 0 -0.383076 6.371212 13.650037 40 1 0 0.876476 10.255182 12.304070 41 1 0 1.529360 9.276659 10.121859 42 1 0 5.323204 8.167828 4.797226 43 1 0 5.598900 6.417500 4.951408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186873 0.000000 3 F 5.976222 5.282531 0.000000 4 O 2.854094 4.945980 4.232362 0.000000 5 H 3.744406 5.132342 4.330617 0.977808 0.000000 6 N 7.610290 7.063208 4.029586 4.811318 4.098189 7 N 5.594301 6.051189 4.021111 2.741114 1.921186 8 N 5.649280 6.220512 2.980229 2.945631 2.502402 9 N 2.566571 5.585511 5.343846 4.209700 5.164948 10 N 9.358096 11.606462 12.257063 11.762681 12.730270 11 C 6.846085 6.571219 4.474836 4.009961 3.148697 12 C 6.916767 6.823841 3.006794 4.244662 3.749790 13 C 4.691887 6.152580 2.793243 2.416559 2.486747 14 C 3.363178 4.919029 2.995007 1.377024 1.906902 15 C 3.710357 3.695954 2.425912 2.486925 2.940157 16 C 3.594085 2.338214 3.601275 2.814989 3.169640 17 C 4.681110 1.341160 3.988826 4.145157 4.401936 18 C 5.583306 2.407081 3.564180 5.056471 5.353083 19 C 5.787581 3.575696 2.343607 4.861804 5.129466 20 C 5.116849 4.062777 1.351119 3.806196 4.069386 21 C 2.869497 4.858671 3.274267 2.401521 3.209158 22 C 1.742964 4.996467 4.690440 2.912733 3.870937 23 C 1.715138 5.974085 7.076102 4.522456 5.441031 24 C 2.543879 6.103768 6.663498 4.951389 5.917075 25 C 3.990660 7.098330 7.705530 6.407425 7.375275 26 C 4.709114 8.059124 9.050661 7.373486 8.331931 27 C 6.084174 9.113432 10.087327 8.707555 9.671476 28 C 6.769670 9.319701 9.961088 9.179268 10.147449 29 C 6.299603 8.512533 8.761862 8.431272 9.386573 30 C 4.982640 7.374574 7.552792 7.046336 8.000676 31 C 8.201105 10.567056 11.214937 10.607687 11.575566 32 H 7.357308 6.851205 5.439703 4.589390 3.644416 33 H 7.422561 7.292140 2.745972 4.936089 4.594107 34 H 3.026949 2.593214 4.474840 2.434873 2.788848 35 H 6.186103 2.682911 4.493113 6.019480 6.368929 36 H 3.735972 5.600759 3.074781 3.328690 4.060503 37 H 2.447357 6.567922 8.110739 5.294503 6.158320 38 H 4.436748 8.158566 9.399855 7.228356 8.158715 39 H 6.782926 9.924757 11.107587 9.500469 10.454155 40 H 7.123287 8.925426 8.891498 9.047895 9.983073 41 H 4.915623 6.880336 6.616070 6.597013 7.520514 42 H 5.281418 6.500103 2.262427 3.352330 3.520837 43 H 4.705994 6.982965 3.837473 2.603226 2.706321 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193108 6.625934 6.152852 0.000000 10 N 15.693248 14.242253 13.681127 7.618026 0.000000 11 C 1.354117 1.321324 2.090169 7.821932 15.424077 12 C 1.321297 2.200134 1.341603 7.202014 14.610204 13 C 3.610174 2.432207 1.452574 4.906292 12.358924 14 C 4.482950 2.876429 2.439958 3.780530 11.382288 15 C 4.941100 3.756644 3.294872 3.593205 10.951881 16 C 5.568374 4.251304 4.219070 4.002804 11.078273 17 C 6.191410 5.232401 5.174119 4.760151 11.242351 18 C 6.484481 5.913645 5.553506 4.992495 11.045496 19 C 5.723428 5.400826 4.775240 4.964880 11.291877 20 C 4.792407 4.295023 3.551295 4.490844 11.405523 21 C 5.790028 4.342191 3.767401 2.407426 9.951372 22 C 7.091820 5.398525 5.049789 1.301108 8.877115 23 C 9.195611 7.255015 7.183383 2.306094 7.771035 24 C 9.308324 7.569650 7.258447 1.376636 6.866956 25 C 10.636909 8.983215 8.586841 2.458322 5.391331 26 C 11.812978 10.040188 9.744036 3.736339 4.832209 27 C 13.047817 11.342778 10.980691 4.875522 3.509434 28 C 13.225635 11.695230 11.193596 5.074033 2.595330 29 C 12.193931 10.809536 10.208896 4.227092 3.511474 30 C 10.866868 9.436267 8.869485 2.843549 4.834429 31 C 14.585147 13.101856 12.564234 6.476292 1.159563 32 H 2.149399 2.100321 3.130811 8.575391 16.179226 33 H 2.148496 3.228266 2.129972 7.348370 14.530863 34 H 5.852494 4.212300 4.460743 4.126816 11.210420 35 H 7.532187 6.996761 6.633734 5.386103 10.714085 36 H 6.045081 4.890409 4.045903 2.564170 9.715898 37 H 10.054734 8.032458 8.076549 3.348605 7.733899 38 H 11.852895 9.950626 9.785854 4.090261 5.633897 39 H 13.957027 12.179294 11.879610 5.838734 3.489486 40 H 12.512894 11.286689 10.589092 4.860447 3.493013 41 H 10.091038 8.812222 8.149543 2.474323 5.652045 42 H 3.932235 3.306802 2.067199 4.960428 12.152043 43 H 4.154949 2.790072 2.084566 5.113591 12.451375 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538730 0.000000 14 C 4.060817 3.615603 1.517733 0.000000 15 C 4.681855 4.131587 2.686963 1.564593 0.000000 16 C 5.077806 5.052521 3.896769 2.591145 1.482954 17 C 5.836139 5.771505 4.998267 3.828769 2.454962 18 C 6.425291 5.926073 5.313559 4.369465 2.813820 19 C 5.884801 5.003795 4.510201 3.881144 2.424730 20 C 4.918017 3.924897 3.181534 2.682992 1.472790 21 C 5.489370 4.801849 2.599157 1.471908 1.581490 22 C 6.617941 6.182813 3.884368 2.622851 2.681234 23 C 8.507580 8.410321 6.087604 4.796175 4.887159 24 C 8.803450 8.386701 6.042095 4.837582 4.724339 25 C 10.204023 9.658348 7.322122 6.191089 5.954652 26 C 11.289094 10.874200 8.488282 7.335765 7.193664 27 C 12.581454 12.067350 9.695433 8.585973 8.361978 28 C 12.893219 12.179304 9.887155 8.853070 8.485738 29 C 11.962907 11.113521 8.911867 7.937469 7.471545 30 C 10.598380 9.810201 7.585611 6.568565 6.140808 31 C 14.290373 13.516419 11.247588 10.248093 9.841705 32 H 1.080138 3.134247 4.462508 4.878384 5.454759 33 H 3.148375 1.079562 2.878858 4.062270 4.430170 34 H 5.124390 5.452078 4.160404 2.760529 2.221778 35 H 7.493530 6.979383 6.341505 5.358493 3.797324 36 H 5.965622 4.905608 2.759032 2.181998 2.211435 37 H 9.279675 9.333736 7.032237 5.738102 5.863477 38 H 11.218054 10.984458 8.576481 7.390479 7.388058 39 H 13.433163 13.002948 10.602670 9.479148 9.311347 40 H 12.390463 11.395976 9.304424 8.417430 7.853890 41 H 9.922486 9.004656 6.886802 5.943944 5.411321 42 H 4.143976 2.666198 1.086726 2.175073 2.895058 43 H 3.901603 3.177456 1.093324 2.121514 3.554841 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452149 0.000000 19 C 2.761748 2.373264 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332494 0.000000 21 C 2.640450 3.725283 4.037626 3.619199 2.644905 22 C 3.104466 4.126684 4.620541 4.559294 3.864351 23 C 4.749755 5.577264 6.283837 6.593598 6.128679 24 C 4.828632 5.531314 5.926209 6.116910 5.737521 25 C 6.068930 6.585933 6.784563 7.001896 6.783435 26 C 7.182667 7.699662 8.008506 8.321963 8.109928 27 C 8.373321 8.778777 8.951104 9.268187 9.157111 28 C 8.609089 8.897416 8.840978 9.080544 9.074422 29 C 7.713312 7.962147 7.756879 7.894347 7.917241 30 C 6.403916 6.757230 6.652865 6.765803 6.685318 31 C 9.967053 10.179526 10.037291 10.281514 10.348304 32 H 5.613263 6.302852 7.021095 6.631306 5.766142 33 H 5.521186 6.145589 6.051223 4.955995 3.929547 34 H 1.082010 2.111355 3.399436 3.843459 3.429401 35 H 3.304121 2.190797 1.088143 2.158567 3.326617 36 H 3.480135 4.377468 4.349915 3.676552 2.713126 37 H 5.576313 6.348209 7.142793 7.558693 7.137743 38 H 7.278285 7.885844 8.377501 8.742640 8.450991 39 H 9.257482 9.672610 9.916367 10.283694 10.164994 40 H 8.175848 8.322976 7.931132 7.993998 8.109423 41 H 5.812525 6.128386 5.869849 5.857844 5.795302 42 H 4.299121 5.240869 5.257938 4.248730 2.947535 43 H 4.684615 5.885940 6.293352 5.539524 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092760 4.721747 3.032153 2.508934 1.400089 27 C 7.277184 5.973753 4.413337 3.780067 2.421860 28 C 7.448059 6.309130 5.212714 4.271647 2.796002 29 C 6.485980 5.518661 4.950504 3.764364 2.421356 30 C 5.126642 4.133744 3.767915 2.485200 1.399609 31 C 8.826253 7.727456 6.624513 5.707399 4.231768 32 H 6.316482 7.332820 9.050959 9.468569 10.898731 33 H 5.016053 6.466421 8.799976 8.614031 9.790201 34 H 2.971217 3.096403 4.332397 4.714774 6.047654 35 H 4.850387 5.234656 6.645118 6.196287 6.860768 36 H 1.085227 2.126332 4.476437 3.904940 4.939075 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288684 4.841546 2.741222 2.737984 2.161548 39 H 8.219746 6.866714 5.076360 4.654756 3.404988 40 H 6.946436 6.154464 5.889952 4.632262 3.404487 41 H 4.473646 3.736780 4.030953 2.675085 2.145756 42 H 2.759264 4.155366 6.491049 6.216735 7.364346 43 H 3.070922 4.102885 6.084185 6.130013 7.410146 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925188 13.244530 13.626112 12.746491 11.371702 33 H 11.060856 12.184979 12.180627 11.044747 9.796985 34 H 7.017639 8.281374 8.690406 7.937618 6.609396 35 H 8.038227 8.858729 8.655829 7.581785 6.610562 36 H 6.244452 7.311355 7.309755 6.235514 4.948739 37 H 2.926235 4.256593 5.285913 5.303288 4.303238 38 H 1.084525 2.131927 3.385363 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405001 3.871142 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609019 9.726991 9.768390 8.695774 7.430408 43 H 8.481468 9.702574 9.978533 9.090913 7.778158 31 32 33 34 35 31 C 0.000000 32 H 15.036666 0.000000 33 H 13.469529 4.163366 0.000000 34 H 10.079728 5.524252 6.068538 0.000000 35 H 9.762692 8.060142 7.049528 4.189894 0.000000 36 H 8.627181 6.889812 4.887924 3.980465 5.092414 37 H 6.626448 9.743837 9.777981 5.032214 7.444335 38 H 4.584407 11.783609 11.266201 6.953027 8.479437 39 H 2.673774 14.058535 13.157757 9.085268 9.811630 40 H 2.675435 13.216654 11.232017 8.522333 7.679965 41 H 4.599264 10.741120 8.923792 6.170516 5.859755 42 H 11.075165 5.193275 2.573657 4.776635 6.230780 43 H 11.339700 4.807812 3.535397 4.763000 7.301810 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585219 2.284099 0.000000 39 H 8.302917 4.712424 2.456399 0.000000 40 H 6.564831 6.320958 4.954605 4.299223 0.000000 41 H 4.165099 4.771869 4.293353 4.954500 2.479074 42 H 2.498141 7.499387 8.825812 10.684649 8.971239 43 H 3.209681 6.966418 8.491386 10.557099 9.544146 41 42 43 41 H 0.000000 42 H 6.631325 0.000000 43 H 7.174226 1.778603 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): 0.3240865 0.0641932 0.0618320 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 2862.2124436171 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 = 2862.1783514245 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000004 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 922. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2633 627. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2112. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2147 375. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001182 -0.000000116 -0.000000022 2 9 -0.000000481 -0.000001880 -0.000000027 3 9 -0.000001065 0.000000775 -0.000000065 4 8 0.000001045 0.000000577 0.000000384 5 1 0.000001098 0.000000409 -0.000000316 6 7 0.000000216 0.000001098 0.000000182 7 7 0.000000626 0.000000788 0.000000281 8 7 0.000000208 0.000000895 -0.000000279 9 7 -0.000000060 -0.000000078 -0.000000038 10 7 -0.000000817 -0.000001024 -0.000000074 11 6 0.000000611 0.000001538 -0.000000007 12 6 -0.000000415 0.000001837 -0.000000159 13 6 0.000000058 0.000001261 0.000000156 14 6 0.000000684 0.000000582 -0.000000132 15 6 -0.000000858 0.000000113 0.000000282 16 6 0.000000146 -0.000000772 -0.000000068 17 6 -0.000000054 -0.000000791 0.000000078 18 6 -0.000001296 -0.000001304 -0.000000043 19 6 -0.000001547 -0.000000263 -0.000000078 20 6 -0.000000747 0.000000125 -0.000000176 21 6 -0.000000053 0.000000488 -0.000000272 22 6 0.000000348 -0.000000085 0.000000161 23 6 0.000001175 -0.000000533 0.000000218 24 6 0.000000477 -0.000000163 -0.000000039 25 6 0.000000206 -0.000000472 0.000000037 26 6 0.000000644 -0.000000659 0.000000101 27 6 0.000000426 -0.000000849 -0.000000030 28 6 -0.000000324 -0.000000646 0.000000059 29 6 -0.000000834 -0.000000680 0.000000008 30 6 -0.000000521 -0.000000406 -0.000000058 31 6 -0.000000606 -0.000000957 -0.000000037 32 1 0.000000951 0.000000815 0.000000090 33 1 -0.000000677 0.000001830 -0.000000151 34 1 0.000000494 -0.000000695 0.000000135 35 1 -0.000001457 -0.000001386 -0.000000096 36 1 -0.000000308 0.000000761 -0.000000070 37 1 0.000001486 -0.000000837 0.000000126 38 1 0.000001188 -0.000000829 0.000000091 39 1 0.000000704 -0.000001050 0.000000121 40 1 -0.000001331 -0.000000434 -0.000000081 41 1 -0.000000838 -0.000000209 -0.000000085 42 1 -0.000000322 0.000001578 -0.000000107 43 1 0.000000638 0.000001650 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001880 RMS 0.000000716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000081 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 26 76 110 DE= 1.05D-11 DEPred=-1.80D-11 R=-5.83D-01 Trust test=-5.83D-01 RLast= 9.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00203 0.00230 0.00321 0.00628 0.00904 Eigenvalues --- 0.01295 0.01553 0.01623 0.01641 0.01815 Eigenvalues --- 0.01928 0.01932 0.01989 0.02032 0.02104 Eigenvalues --- 0.02124 0.02154 0.02159 0.02180 0.02201 Eigenvalues --- 0.02210 0.02232 0.02266 0.02280 0.02376 Eigenvalues --- 0.02465 0.02529 0.02580 0.02611 0.02789 Eigenvalues --- 0.03174 0.03466 0.04483 0.04970 0.05392 Eigenvalues --- 0.05764 0.05825 0.06371 0.06925 0.07227 Eigenvalues --- 0.07656 0.07937 0.09253 0.10586 0.12394 Eigenvalues --- 0.12800 0.14575 0.15658 0.15811 0.15895 Eigenvalues --- 0.15968 0.15998 0.16001 0.16006 0.16149 Eigenvalues --- 0.16427 0.17312 0.18421 0.19961 0.21107 Eigenvalues --- 0.21981 0.22512 0.22814 0.22998 0.23803 Eigenvalues --- 0.24017 0.24419 0.24544 0.24891 0.25012 Eigenvalues --- 0.25652 0.25860 0.26072 0.27128 0.27997 Eigenvalues --- 0.29051 0.29814 0.30668 0.31183 0.32618 Eigenvalues --- 0.33061 0.33407 0.34328 0.34695 0.34972 Eigenvalues --- 0.34999 0.35193 0.35261 0.35296 0.35416 Eigenvalues --- 0.35428 0.35512 0.35585 0.35848 0.35855 Eigenvalues --- 0.36039 0.36413 0.36446 0.39851 0.42171 Eigenvalues --- 0.42512 0.42907 0.43860 0.45838 0.46107 Eigenvalues --- 0.46551 0.47560 0.48146 0.49045 0.50127 Eigenvalues --- 0.50554 0.50895 0.52084 0.52885 0.53646 Eigenvalues --- 0.54122 0.56855 0.57865 0.58694 0.60900 Eigenvalues --- 0.64471 0.67549 1.28458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-8.09190994D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03394866D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 -0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 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2.58372 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 -0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 -0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86620 -0.00000 0.00000 -0.00000 -0.00000 1.86620 A3 1.79354 0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 -0.00000 0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 -0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12358 A12 1.92772 -0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 -0.00000 0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90441 0.00000 0.00000 -0.00000 -0.00000 1.90441 A18 1.95828 0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A20 1.90840 -0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 -0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11732 0.00000 0.00000 0.00000 0.00000 2.11732 A25 2.10779 0.00000 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0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12396 0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 0.00000 -0.00000 -0.00000 -0.01126 D101 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13371 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 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 0.000031 0.000004 NO Predicted change in Energy=-1.983679D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675959 5.266856 7.282239 2 9 0 -1.112108 8.030604 3.892209 3 9 0 3.895925 9.709998 3.958768 4 8 0 3.114754 5.646230 4.846707 5 1 0 3.306543 5.419900 3.914987 6 7 0 5.274098 7.430750 0.934994 7 7 0 4.410497 6.014528 2.459426 8 7 0 4.980440 7.078956 3.073787 9 7 0 2.050517 7.512676 8.466843 10 7 0 -0.484155 9.387382 15.401915 11 6 0 4.610236 6.276191 1.179764 12 6 0 5.484041 7.909621 2.148432 13 6 0 4.949457 7.185149 4.522143 14 6 0 3.544682 6.939806 5.041685 15 6 0 2.434312 8.036709 4.932850 16 6 0 1.071791 7.565199 4.585915 17 6 0 0.122049 8.444053 4.215676 18 6 0 0.362442 9.864344 4.399293 19 6 0 1.650028 10.255201 4.347605 20 6 0 2.671527 9.404772 4.441687 21 6 0 3.085499 7.562557 6.293821 22 6 0 2.306309 6.890291 7.353250 23 6 0 1.026398 5.483210 8.854805 24 6 0 1.324880 6.728193 9.334692 25 6 0 0.937752 7.281967 10.646723 26 6 0 0.400387 6.469927 11.652744 27 6 0 0.030962 7.006650 12.875475 28 6 0 0.201119 8.375252 13.112432 29 6 0 0.743929 9.195426 12.117801 30 6 0 1.108014 8.648375 10.897410 31 6 0 -0.177908 8.935552 14.378856 32 1 0 4.264334 5.609184 0.403780 33 1 0 5.980239 8.834825 2.399908 34 1 0 0.846364 6.508839 4.649423 35 1 0 -0.458761 10.489136 4.744712 36 1 0 3.720705 8.340012 6.705881 37 1 0 0.459380 4.694676 9.327259 38 1 0 0.277571 5.404648 11.490597 39 1 0 -0.383051 6.371216 13.650047 40 1 0 0.876403 10.255199 12.304027 41 1 0 1.529312 9.276663 10.121830 42 1 0 5.323222 8.167802 4.797221 43 1 0 5.598904 6.417469 4.951380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186899 0.000000 3 F 5.976221 5.282536 0.000000 4 O 2.854097 4.945975 4.232361 0.000000 5 H 3.744411 5.132326 4.330616 0.977809 0.000000 6 N 7.610293 7.063185 4.029584 4.811318 4.098189 7 N 5.594304 6.051165 4.021108 2.741113 1.921186 8 N 5.649280 6.220497 2.980226 2.945630 2.502402 9 N 2.566571 5.585491 5.343828 4.209704 5.164950 10 N 9.358096 11.606399 12.257030 11.762686 12.730272 11 C 6.846089 6.571190 4.474833 4.009961 3.148697 12 C 6.916767 6.823824 3.006790 4.244661 3.749790 13 C 4.691883 6.152575 2.793239 2.416557 2.486747 14 C 3.363178 4.919027 2.995003 1.377024 1.906902 15 C 3.710365 3.695953 2.425911 2.486928 2.940157 16 C 3.594101 2.338214 3.601279 2.814987 3.169633 17 C 4.681135 1.341161 3.988830 4.145153 4.401922 18 C 5.583333 2.407080 3.564181 5.056470 5.353071 19 C 5.787601 3.575697 2.343607 4.861804 5.129458 20 C 5.116858 4.062777 1.351119 3.806196 4.069381 21 C 2.869497 4.858673 3.274258 2.401521 3.209157 22 C 1.742964 4.996468 4.690430 2.912736 3.870939 23 C 1.715139 5.974093 7.076094 4.522461 5.441036 24 C 2.543880 6.103753 6.663482 4.951394 5.917079 25 C 3.990660 7.098298 7.705508 6.407429 7.375278 26 C 4.709116 8.059110 9.050641 7.373493 8.331937 27 C 6.084175 9.113405 10.087303 8.707562 9.671481 28 C 6.769670 9.319649 9.961060 9.179273 10.147451 29 C 6.299603 8.512464 8.761830 8.431275 9.386572 30 C 4.982639 7.374512 7.552764 7.046338 8.000676 31 C 8.201105 10.566997 11.214906 10.607692 11.575568 32 H 7.357314 6.851171 5.439701 4.589391 3.644416 33 H 7.422559 7.292127 2.745968 4.936089 4.594108 34 H 3.026957 2.593213 4.474846 2.434873 2.788847 35 H 6.186137 2.682909 4.493112 6.019481 6.368918 36 H 3.735969 5.600765 3.074767 3.328689 4.060502 37 H 2.447358 6.567934 8.110733 5.294507 6.158325 38 H 4.436750 8.158575 9.399839 7.228364 8.158723 39 H 6.782928 9.924742 11.107565 9.500476 10.454162 40 H 7.123286 8.925339 8.891463 9.047897 9.983070 41 H 4.915621 6.880257 6.616038 6.597014 7.520510 42 H 5.281414 6.500103 2.262421 3.352329 3.520838 43 H 4.705987 6.982960 3.837468 2.603223 2.706321 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193103 6.625934 6.152854 0.000000 10 N 15.693237 14.242253 13.681132 7.618025 0.000000 11 C 1.354116 1.321324 2.090168 7.821929 15.424069 12 C 1.321297 2.200134 1.341604 7.202012 14.610200 13 C 3.610174 2.432207 1.452574 4.906300 12.358940 14 C 4.482948 2.876428 2.439957 3.780531 11.382289 15 C 4.941096 3.756640 3.294871 3.593190 10.951853 16 C 5.568365 4.251293 4.219064 4.002781 11.078229 17 C 6.191387 5.232379 5.174105 4.760133 11.242299 18 C 6.484452 5.913621 5.553490 4.992484 11.045448 19 C 5.723402 5.400807 4.775227 4.964871 11.291838 20 C 4.792394 4.295012 3.551288 4.490830 11.405491 21 C 5.790024 4.342188 3.767399 2.407426 9.951371 22 C 7.091818 5.398526 5.049790 1.301108 8.877114 23 C 9.195612 7.255018 7.183385 2.306094 7.771035 24 C 9.308321 7.569652 7.258449 1.376635 6.866956 25 C 10.636903 8.983217 8.586844 2.458322 5.391331 26 C 11.812976 10.040192 9.744039 3.736338 4.832209 27 C 13.047813 11.342782 10.980694 4.875521 3.509434 28 C 13.225627 11.695231 11.193601 5.074033 2.595330 29 C 12.193920 10.809534 10.208901 4.227092 3.511473 30 C 10.866858 9.436266 8.869489 2.843551 4.834429 31 C 14.585138 13.101857 12.564239 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575386 16.179214 33 H 2.148496 3.228267 2.129973 7.348367 14.530860 34 H 5.852498 4.212300 4.460745 4.126786 11.210369 35 H 7.532155 6.996737 6.633719 5.386098 10.714033 36 H 6.045075 4.890406 4.045899 2.564176 9.715906 37 H 10.054736 8.032462 8.076551 3.348605 7.733899 38 H 11.852896 9.950632 9.785856 4.090258 5.633898 39 H 13.957025 12.179299 11.879613 5.838732 3.489487 40 H 12.512880 11.286686 10.589097 4.860448 3.493012 41 H 10.091025 8.812217 8.149546 2.474325 5.652045 42 H 3.932233 3.306802 2.067198 4.960435 12.152059 43 H 4.154948 2.790073 2.084566 5.113610 12.451412 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615601 1.517732 0.000000 15 C 4.681850 4.131583 2.686966 1.564596 0.000000 16 C 5.077794 5.052514 3.896767 2.591145 1.482953 17 C 5.836112 5.771488 4.998263 3.828768 2.454961 18 C 6.425259 5.926051 5.313556 4.369466 2.813820 19 C 5.884774 5.003775 4.510201 3.881147 2.424731 20 C 4.918002 3.924886 3.181534 2.682993 1.472790 21 C 5.489366 4.801845 2.599158 1.471908 1.581488 22 C 6.617940 6.182811 3.884371 2.622852 2.681230 23 C 8.507582 8.410320 6.087606 4.796176 4.887157 24 C 8.803449 8.386699 6.042102 4.837583 4.724327 25 C 10.204020 9.658346 7.322132 6.191090 5.954634 26 C 11.289094 10.874199 8.488288 7.335766 7.193652 27 C 12.581453 12.067348 9.695443 8.585974 8.361961 28 C 12.893213 12.179302 9.887170 8.853072 8.485713 29 C 11.962896 11.113517 8.911885 7.937471 7.471515 30 C 10.598370 9.810198 7.585627 6.568567 6.140780 31 C 14.290365 13.516415 11.247603 10.248094 9.841679 32 H 1.080138 3.134247 4.462508 4.878383 5.454753 33 H 3.148375 1.079562 2.878858 4.062268 4.430168 34 H 5.124391 5.452081 4.160404 2.760529 2.221777 35 H 7.493496 6.979360 6.341505 5.358497 3.797324 36 H 5.965617 4.905602 2.759031 2.181997 2.211434 37 H 9.279680 9.333737 7.032239 5.738104 5.863477 38 H 11.218059 10.984456 8.576483 7.390479 7.388052 39 H 13.433164 13.002946 10.602677 9.479150 9.311333 40 H 12.390449 11.395972 9.304445 8.417431 7.853855 41 H 9.922472 9.004652 6.886822 5.943945 5.411286 42 H 4.143975 2.666196 1.086726 2.175073 2.895061 43 H 3.901603 3.177456 1.093325 2.121514 3.554845 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442128 2.733845 2.354756 1.332495 0.000000 21 C 2.640448 3.725286 4.037635 3.619208 2.644906 22 C 3.104461 4.126687 4.620550 4.559301 3.864350 23 C 4.749753 5.577271 6.283850 6.593608 6.128679 24 C 4.828614 5.531302 5.926204 6.116906 5.737511 25 C 6.068902 6.585908 6.784544 7.001881 6.783417 26 C 7.182650 7.699651 8.008499 8.321956 8.109915 27 C 8.373297 8.778755 8.951087 9.268172 9.157093 28 C 8.609050 8.897374 8.840940 9.080514 9.074395 29 C 7.713263 7.962090 7.756826 7.894306 7.917208 30 C 6.403870 6.757177 6.652818 6.765767 6.685287 31 C 9.967011 10.179478 10.037247 10.281479 10.348274 32 H 5.613250 6.302821 7.021059 6.631276 5.766127 33 H 5.521181 6.145577 6.051206 4.955979 3.929539 34 H 1.082010 2.111355 3.399435 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377474 4.349927 3.676563 2.713127 37 H 5.576315 6.348220 7.142809 7.558705 7.137745 38 H 7.278282 7.885851 8.377511 8.742644 8.450985 39 H 9.257465 9.672597 9.916359 10.283685 10.164979 40 H 8.175789 8.322904 7.931063 7.993944 8.109383 41 H 5.812468 6.128318 5.869786 5.857796 5.795264 42 H 4.299122 5.240870 5.257940 4.248734 2.947538 43 H 4.684613 5.885936 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032154 2.508934 1.400089 27 C 7.277183 5.973752 4.413338 3.780067 2.421860 28 C 7.448059 6.309129 5.212714 4.271647 2.796002 29 C 6.485981 5.518661 4.950503 3.764364 2.421356 30 C 5.126644 4.133744 3.767913 2.485200 1.399609 31 C 8.826252 7.727455 6.624512 5.707399 4.231768 32 H 6.316479 7.332819 9.050962 9.468567 10.898726 33 H 5.016049 6.466419 8.799975 8.614029 9.790199 34 H 2.971210 3.096389 4.332385 4.714746 6.047617 35 H 4.850401 5.234671 6.645139 6.196288 6.860752 36 H 1.085227 2.126334 4.476437 3.904944 4.939081 37 H 4.931834 3.482611 1.080050 2.210053 2.943450 38 H 6.288681 4.841544 2.741225 2.737984 2.161548 39 H 8.219744 6.866713 5.076362 4.654756 3.404989 40 H 6.946438 6.154464 5.889950 4.632262 3.404487 41 H 4.473648 3.736780 4.030951 2.675085 2.145756 42 H 2.759265 4.155368 6.491049 6.216740 7.364355 43 H 3.070925 4.102892 6.084191 6.130029 7.410170 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925189 13.244528 13.626103 12.746476 11.371689 33 H 11.060853 12.184976 12.180625 11.044746 9.796983 34 H 7.017614 8.281342 8.690360 7.937563 6.609343 35 H 8.038227 8.858716 8.655790 7.581728 6.610513 36 H 6.244452 7.311357 7.309762 6.235527 4.948753 37 H 2.926239 4.256596 5.285913 5.303286 4.303236 38 H 1.084525 2.131928 3.385364 3.870513 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084135 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609023 9.726998 9.768404 8.695793 7.430426 43 H 8.481486 9.702597 9.978566 9.090952 7.778194 31 32 33 34 35 31 C 0.000000 32 H 15.036655 0.000000 33 H 13.469526 4.163366 0.000000 34 H 10.079679 5.524254 6.068542 0.000000 35 H 9.762645 8.060102 7.049509 4.189892 0.000000 36 H 8.627190 6.889806 4.887918 3.980458 5.092432 37 H 6.626448 9.743842 9.777981 5.032205 7.444360 38 H 4.584407 11.783617 11.266196 6.953015 8.479456 39 H 2.673774 14.058537 13.157753 9.085243 9.811626 40 H 2.675435 13.216634 11.232017 8.522269 7.679886 41 H 4.599264 10.741100 8.923792 6.170453 5.859686 42 H 11.075180 5.193274 2.573655 4.776636 6.230785 43 H 11.339736 4.807813 3.535397 4.762999 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585214 2.284107 0.000000 39 H 8.302916 4.712428 2.456400 0.000000 40 H 6.564849 6.320955 4.954605 4.299223 0.000000 41 H 4.165120 4.771866 4.293353 4.954500 2.479074 42 H 2.498140 7.499387 8.825809 10.684653 8.971264 43 H 3.209685 6.966422 8.491393 10.557118 9.544192 41 42 43 41 H 0.000000 42 H 6.631349 0.000000 43 H 7.174268 1.778603 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): 0.3240878 0.0641934 0.0618321 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 2862.2135188040 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 = 2862.1794265810 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000014 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2676. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2014 1930. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2676. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2068 705. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001140 -0.000000279 0.000000134 2 9 -0.000000263 -0.000001775 0.000000017 3 9 -0.000001002 0.000000832 -0.000000207 4 8 0.000000971 0.000000474 -0.000000081 5 1 0.000001066 0.000000469 0.000000245 6 7 -0.000000044 0.000001391 -0.000000216 7 7 0.000000799 0.000001053 -0.000000077 8 7 0.000000213 0.000001423 0.000000135 9 7 0.000000158 0.000000066 0.000000114 10 7 -0.000000814 -0.000001034 0.000000068 11 6 0.000000637 0.000000844 -0.000000004 12 6 -0.000000188 0.000001459 0.000000053 13 6 0.000000079 0.000001380 0.000000032 14 6 0.000000188 0.000000718 0.000000034 15 6 -0.000000083 -0.000000171 -0.000000126 16 6 0.000000012 -0.000000583 0.000000050 17 6 -0.000000482 -0.000001249 -0.000000008 18 6 -0.000001203 -0.000000865 -0.000000076 19 6 -0.000001551 -0.000000249 -0.000000127 20 6 -0.000001027 -0.000000029 0.000000152 21 6 0.000000043 0.000000443 -0.000000084 22 6 0.000000364 0.000000148 -0.000000049 23 6 0.000001026 -0.000000520 0.000000057 24 6 0.000000485 -0.000000441 0.000000026 25 6 0.000000166 -0.000000531 0.000000063 26 6 0.000000584 -0.000000770 0.000000068 27 6 0.000000349 -0.000000751 0.000000076 28 6 -0.000000337 -0.000000710 0.000000071 29 6 -0.000000773 -0.000000556 0.000000090 30 6 -0.000000483 -0.000000317 0.000000036 31 6 -0.000000532 -0.000001033 -0.000000367 32 1 0.000000974 0.000000843 0.000000062 33 1 -0.000000696 0.000001785 -0.000000069 34 1 0.000000545 -0.000000721 0.000000002 35 1 -0.000001465 -0.000001474 -0.000000073 36 1 -0.000000416 0.000000807 -0.000000012 37 1 0.000001530 -0.000000743 0.000000107 38 1 0.000001128 -0.000000754 0.000000092 39 1 0.000000685 -0.000001051 0.000000024 40 1 -0.000001251 -0.000000523 -0.000000105 41 1 -0.000000795 -0.000000204 -0.000000056 42 1 -0.000000309 0.000001499 -0.000000056 43 1 0.000000574 0.000001700 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001785 RMS 0.000000701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000077 Search for a local minimum. Step number 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 22 26 76 111 DE= -2.73D-12 DEPred=-1.98D-11 R= 1.38D-01 Trust test= 1.38D-01 RLast= 9.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00157 0.00240 0.00342 0.00601 0.00873 Eigenvalues --- 0.01301 0.01558 0.01640 0.01662 0.01816 Eigenvalues --- 0.01916 0.01939 0.01991 0.02027 0.02105 Eigenvalues --- 0.02129 0.02152 0.02161 0.02177 0.02201 Eigenvalues --- 0.02207 0.02228 0.02247 0.02273 0.02381 Eigenvalues --- 0.02486 0.02537 0.02584 0.02612 0.02838 Eigenvalues --- 0.03212 0.03570 0.04672 0.04943 0.05292 Eigenvalues --- 0.05774 0.05944 0.06447 0.06925 0.07299 Eigenvalues --- 0.07566 0.08010 0.09246 0.10616 0.12341 Eigenvalues --- 0.12921 0.14671 0.15681 0.15813 0.15903 Eigenvalues --- 0.15976 0.15999 0.16003 0.16006 0.16151 Eigenvalues --- 0.16405 0.17335 0.18440 0.20038 0.21192 Eigenvalues --- 0.22002 0.22585 0.22834 0.23006 0.23830 Eigenvalues --- 0.24024 0.24456 0.24594 0.24892 0.25005 Eigenvalues --- 0.25765 0.25874 0.26038 0.26976 0.28025 Eigenvalues --- 0.29477 0.29921 0.30828 0.31226 0.32673 Eigenvalues --- 0.33101 0.33461 0.34357 0.34646 0.34945 Eigenvalues --- 0.34999 0.35195 0.35261 0.35311 0.35416 Eigenvalues --- 0.35427 0.35515 0.35605 0.35851 0.35935 Eigenvalues --- 0.36051 0.36285 0.36499 0.40117 0.42243 Eigenvalues --- 0.42501 0.42823 0.44436 0.45856 0.46152 Eigenvalues --- 0.46584 0.47771 0.48182 0.49186 0.50133 Eigenvalues --- 0.50705 0.50914 0.52223 0.52920 0.53584 Eigenvalues --- 0.54167 0.56859 0.58019 0.58695 0.60903 Eigenvalues --- 0.64509 0.67531 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.17942471D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42421 0.57579 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 -0.00000 0.00000 3.29372 R2 3.24114 -0.00000 -0.00000 0.00000 -0.00000 3.24114 R3 2.53443 0.00000 -0.00000 0.00000 -0.00000 2.53443 R4 2.55325 0.00000 -0.00000 0.00000 -0.00000 2.55325 R5 1.84779 -0.00000 -0.00000 0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 0.00000 2.60220 R7 2.55891 0.00000 0.00000 -0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 -0.00000 0.00000 2.49689 R9 2.56006 0.00000 0.00000 -0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 0.00000 -0.00000 2.53526 R12 2.74497 0.00000 -0.00000 0.00000 -0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 -0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 0.00000 2.86810 R19 2.05362 -0.00000 0.00000 -0.00000 0.00000 2.05362 R20 2.06608 -0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.95666 -0.00000 -0.00000 0.00000 -0.00000 2.95666 R22 2.78150 -0.00000 0.00000 -0.00000 0.00000 2.78150 R23 2.80237 -0.00000 0.00000 -0.00000 0.00000 2.80238 R24 2.78317 -0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 0.00000 0.00000 -0.00000 0.00000 2.98858 R26 2.54340 -0.00000 -0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 0.00000 0.00000 -0.00000 0.00000 2.74416 R29 2.54469 -0.00000 -0.00000 0.00000 -0.00000 2.54469 R30 2.05629 -0.00000 -0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 0.00000 -0.00000 0.00000 -0.00000 -3.14138 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 -0.00000 0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.536801D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675933 5.266870 7.282228 2 9 0 -1.112115 8.030592 3.892187 3 9 0 3.895909 9.710003 3.958753 4 8 0 3.114754 5.646235 4.846710 5 1 0 3.306555 5.419899 3.914994 6 7 0 5.274119 7.430738 0.935002 7 7 0 4.410520 6.014520 2.459439 8 7 0 4.980448 7.078958 3.073796 9 7 0 2.050508 7.512682 8.466841 10 7 0 -0.484118 9.387367 15.401936 11 6 0 4.610266 6.276175 1.179777 12 6 0 5.484048 7.909621 2.148438 13 6 0 4.949453 7.185162 4.522151 14 6 0 3.544675 6.939814 5.041685 15 6 0 2.434302 8.036710 4.932839 16 6 0 1.071784 7.565195 4.585898 17 6 0 0.122039 8.444045 4.215658 18 6 0 0.362426 9.864338 4.399277 19 6 0 1.650010 10.255198 4.347593 20 6 0 2.671513 9.404774 4.441675 21 6 0 3.085482 7.562567 6.293816 22 6 0 2.306293 6.890301 7.353245 23 6 0 1.026377 5.483220 8.854797 24 6 0 1.324869 6.728199 9.334689 25 6 0 0.937751 7.281969 10.646724 26 6 0 0.400373 6.469929 11.652739 27 6 0 0.030958 7.006649 12.875475 28 6 0 0.201138 8.375246 13.112444 29 6 0 0.743960 9.195419 12.117818 30 6 0 1.108035 8.648373 10.897423 31 6 0 -0.177879 8.935541 14.378872 32 1 0 4.264376 5.609159 0.403795 33 1 0 5.980236 8.834831 2.399911 34 1 0 0.846363 6.508834 4.649402 35 1 0 -0.458781 10.489126 4.744696 36 1 0 3.720683 8.340028 6.705877 37 1 0 0.459357 4.694688 9.327248 38 1 0 0.277539 5.404654 11.490584 39 1 0 -0.383065 6.371215 13.650042 40 1 0 0.876451 10.255188 12.304053 41 1 0 1.529342 9.276660 10.121847 42 1 0 5.323210 8.167818 4.797225 43 1 0 5.598901 6.417489 4.951399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186882 0.000000 3 F 5.976221 5.282533 0.000000 4 O 2.854098 4.945978 4.232362 0.000000 5 H 3.744410 5.132337 4.330618 0.977809 0.000000 6 N 7.610292 7.063197 4.029588 4.811317 4.098187 7 N 5.594304 6.051183 4.021115 2.741114 1.921186 8 N 5.649282 6.220506 2.980230 2.945630 2.502401 9 N 2.566571 5.585506 5.343836 4.209702 5.164950 10 N 9.358096 11.606443 12.257045 11.762684 12.730272 11 C 6.846088 6.571209 4.474839 4.009960 3.148696 12 C 6.916767 6.823830 3.006793 4.244660 3.749788 13 C 4.691887 6.152578 2.793242 2.416558 2.486746 14 C 3.363179 4.919028 2.995005 1.377024 1.906902 15 C 3.710360 3.695953 2.425912 2.486927 2.940159 16 C 3.594091 2.338214 3.601277 2.814988 3.169638 17 C 4.681119 1.341161 3.988828 4.145155 4.401931 18 C 5.583316 2.407081 3.564180 5.056471 5.353079 19 C 5.787588 3.575696 2.343607 4.861804 5.129464 20 C 5.116852 4.062777 1.351119 3.806196 4.069385 21 C 2.869497 4.858672 3.274262 2.401521 3.209158 22 C 1.742964 4.996468 4.690435 2.912735 3.870939 23 C 1.715139 5.974089 7.076097 4.522460 5.441035 24 C 2.543879 6.103765 6.663489 4.951393 5.917078 25 C 3.990660 7.098321 7.705519 6.407428 7.375278 26 C 4.709115 8.059122 9.050651 7.373490 8.331935 27 C 6.084174 9.113426 10.087314 8.707559 9.671480 28 C 6.769670 9.319686 9.961073 9.179271 10.147451 29 C 6.299603 8.512511 8.761845 8.431274 9.386574 30 C 4.982639 7.374554 7.552777 7.046337 8.000677 31 C 8.201105 10.567038 11.214920 10.607690 11.575568 32 H 7.357312 6.851195 5.439708 4.589390 3.644415 33 H 7.422560 7.292128 2.745967 4.936087 4.594106 34 H 3.026952 2.593213 4.474842 2.434873 2.788849 35 H 6.186115 2.682910 4.493112 6.019481 6.368926 36 H 3.735971 5.600762 3.074773 3.328689 4.060503 37 H 2.447357 6.567928 8.110735 5.294507 6.158325 38 H 4.436749 8.158573 9.399847 7.228361 8.158721 39 H 6.782927 9.924756 11.107575 9.500473 10.454160 40 H 7.123287 8.925397 8.891479 9.047896 9.983073 41 H 4.915622 6.880308 6.616053 6.597013 7.520513 42 H 5.281418 6.500103 2.262423 3.352329 3.520837 43 H 4.705993 6.982963 3.837471 2.603225 2.706321 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193105 6.625936 6.152853 0.000000 10 N 15.693242 14.242253 13.681127 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821932 15.424074 12 C 1.321297 2.200134 1.341604 7.202011 14.610199 13 C 3.610174 2.432207 1.452574 4.906295 12.358928 14 C 4.482948 2.876430 2.439957 3.780530 11.382288 15 C 4.941098 3.756647 3.294873 3.593199 10.951869 16 C 5.568369 4.251303 4.219068 4.002796 11.078258 17 C 6.191399 5.232396 5.174114 4.760146 11.242334 18 C 6.484468 5.913640 5.553501 4.992493 11.045480 19 C 5.723418 5.400823 4.775236 4.964877 11.291861 20 C 4.792402 4.295023 3.551294 4.490838 11.405509 21 C 5.790025 4.342191 3.767400 2.407425 9.951370 22 C 7.091819 5.398527 5.049790 1.301108 8.877114 23 C 9.195612 7.255019 7.183385 2.306094 7.771035 24 C 9.308323 7.569652 7.258448 1.376635 6.866956 25 C 10.636906 8.983217 8.586842 2.458322 5.391331 26 C 11.812977 10.040191 9.744037 3.736338 4.832209 27 C 13.047815 11.342781 10.980692 4.875521 3.509434 28 C 13.225631 11.695231 11.193597 5.074033 2.595330 29 C 12.193925 10.809536 10.208897 4.227092 3.511473 30 C 10.866863 9.436268 8.869486 2.843550 4.834429 31 C 14.585142 13.101857 12.564235 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575391 16.179223 33 H 2.148496 3.228266 2.129973 7.348366 14.530857 34 H 5.852495 4.212304 4.460744 4.126805 11.210402 35 H 7.532173 6.996755 6.633729 5.386104 10.714069 36 H 6.045078 4.890408 4.045901 2.564172 9.715899 37 H 10.054735 8.032462 8.076551 3.348605 7.733900 38 H 11.852895 9.950630 9.785855 4.090260 5.633897 39 H 13.957025 12.179297 11.879611 5.838733 3.489487 40 H 12.512886 11.286689 10.589092 4.860447 3.493012 41 H 10.091031 8.812221 8.149543 2.474323 5.652045 42 H 3.932234 3.306802 2.067198 4.960430 12.152047 43 H 4.154949 2.790071 2.084566 5.113598 12.451386 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060817 3.615600 1.517732 0.000000 15 C 4.681856 4.131584 2.686965 1.564595 0.000000 16 C 5.077804 5.052515 3.896768 2.591145 1.482953 17 C 5.836130 5.771494 4.998265 3.828769 2.454961 18 C 6.425281 5.926061 5.313558 4.369466 2.813820 19 C 5.884794 5.003784 4.510202 3.881146 2.424731 20 C 4.918015 3.924891 3.181535 2.682993 1.472790 21 C 5.489369 4.801846 2.599157 1.471908 1.581489 22 C 6.617941 6.182811 3.884369 2.622852 2.681232 23 C 8.507583 8.410320 6.087605 4.796177 4.887158 24 C 8.803451 8.386699 6.042097 4.837582 4.724334 25 C 10.204023 9.658345 7.322125 6.191090 5.954644 26 C 11.289095 10.874198 8.488284 7.335766 7.193659 27 C 12.581455 12.067347 9.695436 8.585974 8.361971 28 C 12.893217 12.179301 9.887159 8.853070 8.485727 29 C 11.962903 11.113516 8.911872 7.937469 7.471532 30 C 10.598376 9.810197 7.585615 6.568565 6.140796 31 C 14.290370 13.516414 11.247591 10.248093 9.841694 32 H 1.080138 3.134247 4.462508 4.878384 5.454761 33 H 3.148375 1.079562 2.878858 4.062267 4.430165 34 H 5.124392 5.452077 4.160404 2.760529 2.221777 35 H 7.493519 6.979370 6.341506 5.358495 3.797324 36 H 5.965620 4.905604 2.759030 2.181997 2.211434 37 H 9.279679 9.333736 7.032239 5.738104 5.863477 38 H 11.218057 10.984456 8.576482 7.390480 7.388056 39 H 13.433164 13.002946 10.602672 9.479149 9.311341 40 H 12.390458 11.395971 9.304429 8.417430 7.853875 41 H 9.922481 9.004651 6.886808 5.943944 5.411306 42 H 4.143976 2.666197 1.086726 2.175073 2.895059 43 H 3.901602 3.177457 1.093325 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761748 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640449 3.725284 4.037631 3.619203 2.644905 22 C 3.104465 4.126686 4.620545 4.559297 3.864350 23 C 4.749755 5.577268 6.283842 6.593601 6.128678 24 C 4.828626 5.531311 5.926209 6.116908 5.737516 25 C 6.068920 6.585926 6.784558 7.001890 6.783426 26 C 7.182662 7.699660 8.008505 8.321960 8.109922 27 C 8.373313 8.778771 8.951100 9.268181 9.157102 28 C 8.609076 8.897403 8.840966 9.080532 9.074410 29 C 7.713295 7.962128 7.756861 7.894331 7.917226 30 C 6.403899 6.757212 6.652849 6.765789 6.685304 31 C 9.967038 10.179511 10.037276 10.281500 10.348290 32 H 5.613262 6.302844 7.021086 6.631300 5.766141 33 H 5.521179 6.145578 6.051210 4.955983 3.929540 34 H 1.082010 2.111355 3.399436 3.843460 3.429401 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377471 4.349921 3.676557 2.713126 37 H 5.576314 6.348214 7.142799 7.558698 7.137743 38 H 7.278286 7.885849 8.377507 8.742642 8.450988 39 H 9.257477 9.672609 9.916366 10.283691 10.164987 40 H 8.175826 8.322951 7.931108 7.993977 8.109405 41 H 5.812504 6.128362 5.869826 5.857825 5.795285 42 H 4.299121 5.240869 5.257939 4.248732 2.947536 43 H 4.684614 5.885938 6.293352 5.539525 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092760 4.721747 3.032154 2.508934 1.400089 27 C 7.277183 5.973752 4.413338 3.780067 2.421860 28 C 7.448058 6.309129 5.212714 4.271647 2.796002 29 C 6.485979 5.518661 4.950504 3.764364 2.421356 30 C 5.126642 4.133744 3.767914 2.485200 1.399609 31 C 8.826252 7.727455 6.624513 5.707399 4.231768 32 H 6.316482 7.332821 9.050963 9.468570 10.898731 33 H 5.016049 6.466419 8.799975 8.614028 9.790198 34 H 2.971214 3.096398 4.332393 4.714764 6.047641 35 H 4.850394 5.234663 6.645127 6.196290 6.860765 36 H 1.085227 2.126333 4.476437 3.904941 4.939077 37 H 4.931833 3.482611 1.080050 2.210054 2.943450 38 H 6.288683 4.841546 2.741223 2.737984 2.161548 39 H 8.219745 6.866714 5.076361 4.654756 3.404988 40 H 6.946436 6.154464 5.889951 4.632262 3.404487 41 H 4.473646 3.736780 4.030952 2.675085 2.145756 42 H 2.759264 4.155367 6.491050 6.216736 7.364348 43 H 3.070923 4.102888 6.084188 6.130019 7.410154 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925191 13.244531 13.626111 12.746487 11.371699 33 H 11.060852 12.184974 12.180622 11.044742 9.796980 34 H 7.017631 8.281363 8.690390 7.937598 6.609376 35 H 8.038230 8.858727 8.655818 7.581767 6.610547 36 H 6.244451 7.311355 7.309756 6.235518 4.948743 37 H 2.926238 4.256595 5.285914 5.303288 4.303238 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609020 9.726992 9.768394 8.695779 7.430413 43 H 8.481474 9.702582 9.978543 9.090925 7.778170 31 32 33 34 35 31 C 0.000000 32 H 15.036663 0.000000 33 H 13.469523 4.163366 0.000000 34 H 10.079711 5.524257 6.068536 0.000000 35 H 9.762678 8.060131 7.049514 4.189893 0.000000 36 H 8.627183 6.889810 4.887919 3.980462 5.092423 37 H 6.626448 9.743842 9.777980 5.032211 7.444345 38 H 4.584407 11.783615 11.266197 6.953024 8.479447 39 H 2.673774 14.058539 13.157753 9.085260 9.811632 40 H 2.675435 13.216648 11.232011 8.522309 7.679938 41 H 4.599264 10.741113 8.923787 6.170492 5.859732 42 H 11.075168 5.193274 2.573656 4.776635 6.230782 43 H 11.339711 4.807811 3.535399 4.763000 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585217 2.284103 0.000000 39 H 8.302915 4.712427 2.456400 0.000000 40 H 6.564836 6.320957 4.954605 4.299223 0.000000 41 H 4.165106 4.771868 4.293353 4.954500 2.479074 42 H 2.498140 7.499388 8.825810 10.684649 8.971246 43 H 3.209682 6.966421 8.491388 10.557105 9.544161 41 42 43 41 H 0.000000 42 H 6.631332 0.000000 43 H 7.174240 1.778603 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): 0.3240868 0.0641933 0.0618321 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 2862.2127727478 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 = 2862.1786805469 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000012 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2346 1840. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2206 209. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001246 -0.000000209 0.000000069 2 9 -0.000000262 -0.000001799 0.000000028 3 9 -0.000001228 0.000000730 -0.000000047 4 8 0.000000949 0.000000337 0.000000042 5 1 0.000001068 0.000000496 0.000000088 6 7 0.000000018 0.000001399 -0.000000007 7 7 0.000000743 0.000000983 0.000000099 8 7 0.000000180 0.000001256 -0.000000085 9 7 0.000000027 -0.000000003 -0.000000072 10 7 -0.000000841 -0.000001025 -0.000000055 11 6 0.000000616 0.000001121 0.000000034 12 6 -0.000000197 0.000001474 -0.000000070 13 6 0.000000258 0.000001342 -0.000000042 14 6 0.000000384 0.000000590 0.000000029 15 6 -0.000000271 0.000000194 0.000000010 16 6 -0.000000036 -0.000000661 -0.000000012 17 6 -0.000000517 -0.000001105 -0.000000007 18 6 -0.000001222 -0.000001105 -0.000000095 19 6 -0.000001191 -0.000000395 -0.000000081 20 6 -0.000000919 0.000000291 -0.000000154 21 6 -0.000000032 0.000000454 0.000000048 22 6 0.000000356 0.000000071 0.000000057 23 6 0.000001115 -0.000000511 0.000000100 24 6 0.000000473 -0.000000315 0.000000056 25 6 0.000000220 -0.000000456 0.000000001 26 6 0.000000647 -0.000000735 0.000000091 27 6 0.000000377 -0.000000857 0.000000071 28 6 -0.000000356 -0.000000798 0.000000011 29 6 -0.000000788 -0.000000529 -0.000000059 30 6 -0.000000503 -0.000000396 -0.000000063 31 6 -0.000000594 -0.000000923 0.000000004 32 1 0.000000908 0.000000826 0.000000035 33 1 -0.000000697 0.000001772 -0.000000092 34 1 0.000000511 -0.000000812 0.000000075 35 1 -0.000001544 -0.000001395 -0.000000059 36 1 -0.000000376 0.000000768 -0.000000059 37 1 0.000001500 -0.000000798 0.000000132 38 1 0.000001191 -0.000000815 0.000000107 39 1 0.000000721 -0.000001051 0.000000072 40 1 -0.000001327 -0.000000435 -0.000000096 41 1 -0.000000845 -0.000000205 -0.000000060 42 1 -0.000000323 0.000001547 -0.000000060 43 1 0.000000563 0.000001682 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001799 RMS 0.000000701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000047 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 26 76 112 DE= -1.18D-11 DEPred=-2.54D-11 R= 4.66D-01 Trust test= 4.66D-01 RLast= 5.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00201 0.00227 0.00324 0.00554 0.00912 Eigenvalues --- 0.01293 0.01551 0.01622 0.01646 0.01815 Eigenvalues --- 0.01929 0.01935 0.01991 0.02023 0.02104 Eigenvalues --- 0.02120 0.02153 0.02162 0.02181 0.02201 Eigenvalues --- 0.02209 0.02230 0.02259 0.02274 0.02376 Eigenvalues --- 0.02471 0.02529 0.02581 0.02612 0.02837 Eigenvalues --- 0.03175 0.03494 0.04469 0.04968 0.05390 Eigenvalues --- 0.05731 0.05810 0.06410 0.06932 0.07169 Eigenvalues --- 0.07524 0.08007 0.09260 0.10577 0.12246 Eigenvalues --- 0.12869 0.14833 0.15674 0.15815 0.15912 Eigenvalues --- 0.15984 0.15998 0.16005 0.16009 0.16152 Eigenvalues --- 0.16419 0.17318 0.18418 0.19919 0.21078 Eigenvalues --- 0.22004 0.22603 0.22851 0.22955 0.23859 Eigenvalues --- 0.24084 0.24411 0.24592 0.24910 0.25006 Eigenvalues --- 0.25626 0.25881 0.26065 0.27094 0.28011 Eigenvalues --- 0.29423 0.29986 0.30961 0.31321 0.32572 Eigenvalues --- 0.33148 0.33594 0.34392 0.34661 0.34976 Eigenvalues --- 0.35002 0.35190 0.35262 0.35324 0.35417 Eigenvalues --- 0.35428 0.35511 0.35623 0.35856 0.35928 Eigenvalues --- 0.36050 0.36380 0.36548 0.40180 0.42197 Eigenvalues --- 0.42475 0.42718 0.44709 0.45849 0.46340 Eigenvalues --- 0.46613 0.47993 0.48292 0.49214 0.50065 Eigenvalues --- 0.50813 0.51020 0.52127 0.52916 0.53705 Eigenvalues --- 0.54094 0.56861 0.57917 0.58701 0.60935 Eigenvalues --- 0.64517 0.67864 1.28488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-5.10591951D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00560277D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 -0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 -0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 -0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 0.00000 0.00000 -0.00000 -0.00000 2.80238 R24 2.78317 0.00000 0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 -0.00000 0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54469 R30 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 -0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 -0.00000 0.00000 0.00000 0.00000 2.79109 R33 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 -0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 -0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 -0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 -0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86620 -0.00000 0.00000 -0.00000 -0.00000 1.86619 A3 1.79354 -0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 -0.00000 0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A11 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12358 A12 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 -0.00000 0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90441 0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 -0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 -0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 0.00000 0.00000 0.00000 0.00000 2.01216 A23 2.00480 -0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11733 -0.00000 0.00000 -0.00000 -0.00000 2.11732 A25 2.10779 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12396 0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 0.00000 -0.00000 -0.00000 -0.01126 D101 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 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 0.000042 0.000004 NO Predicted change in Energy=-2.086244D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675994 5.266842 7.282251 2 9 0 -1.112107 8.030622 3.892250 3 9 0 3.895934 9.709993 3.958767 4 8 0 3.114753 5.646226 4.846705 5 1 0 3.306532 5.419899 3.914982 6 7 0 5.274082 7.430753 0.934982 7 7 0 4.410475 6.014533 2.459413 8 7 0 4.980433 7.078952 3.073776 9 7 0 2.050525 7.512673 8.466842 10 7 0 -0.484201 9.387395 15.401891 11 6 0 4.610210 6.276200 1.179751 12 6 0 5.484038 7.909615 2.148421 13 6 0 4.949460 7.185140 4.522133 14 6 0 3.544688 6.939800 5.041684 15 6 0 2.434322 8.036708 4.932859 16 6 0 1.071796 7.565206 4.585935 17 6 0 0.122054 8.444064 4.215706 18 6 0 0.362457 9.864355 4.399322 19 6 0 1.650043 10.255206 4.347626 20 6 0 2.671540 9.404772 4.441697 21 6 0 3.085516 7.562549 6.293824 22 6 0 2.306327 6.890284 7.353254 23 6 0 1.026427 5.483198 8.854813 24 6 0 1.324893 6.728188 9.334694 25 6 0 0.937755 7.281965 10.646720 26 6 0 0.400399 6.469925 11.652745 27 6 0 0.030961 7.006652 12.875471 28 6 0 0.201097 8.375258 13.112419 29 6 0 0.743898 9.195433 12.117782 30 6 0 1.107996 8.648378 10.897397 31 6 0 -0.177943 8.935562 14.378837 32 1 0 4.264296 5.609200 0.403766 33 1 0 5.980247 8.834813 2.399899 34 1 0 0.846365 6.508847 4.649444 35 1 0 -0.458742 10.489150 4.744749 36 1 0 3.720729 8.340000 6.705883 37 1 0 0.459415 4.694661 9.327270 38 1 0 0.277599 5.404642 11.490606 39 1 0 -0.383044 6.371217 13.650047 40 1 0 0.876355 10.255209 12.304001 41 1 0 1.529286 9.276666 10.121813 42 1 0 5.323231 8.167790 4.797211 43 1 0 5.598908 6.417456 4.951362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186915 0.000000 3 F 5.976225 5.282536 0.000000 4 O 2.854093 4.945976 4.232361 0.000000 5 H 3.744407 5.132326 4.330614 0.977809 0.000000 6 N 7.610294 7.063193 4.029579 4.811321 4.098193 7 N 5.594300 6.051161 4.021099 2.741114 1.921187 8 N 5.649276 6.220500 2.980222 2.945631 2.502404 9 N 2.566571 5.585464 5.343827 4.209703 5.164948 10 N 9.358096 11.606332 12.257028 11.762686 12.730269 11 C 6.846088 6.571191 4.474824 4.009963 3.148700 12 C 6.916766 6.823834 3.006790 4.244664 3.749794 13 C 4.691876 6.152576 2.793239 2.416558 2.486748 14 C 3.363175 4.919027 2.995004 1.377023 1.906901 15 C 3.710372 3.695953 2.425911 2.486929 2.940156 16 C 3.594113 2.338214 3.601279 2.814988 3.169632 17 C 4.681150 1.341161 3.988829 4.145154 4.401921 18 C 5.583348 2.407080 3.564180 5.056471 5.353069 19 C 5.787613 3.575698 2.343607 4.861805 5.129457 20 C 5.116865 4.062778 1.351119 3.806197 4.069380 21 C 2.869496 4.858671 3.274261 2.401521 3.209157 22 C 1.742964 4.996461 4.690432 2.912735 3.870938 23 C 1.715139 5.974088 7.076096 4.522458 5.441031 24 C 2.543880 6.103729 6.663483 4.951392 5.917076 25 C 3.990660 7.098259 7.705508 6.407428 7.375276 26 C 4.709116 8.059078 9.050641 7.373492 8.331935 27 C 6.084175 9.113363 10.087303 8.707561 9.671479 28 C 6.769670 9.319592 9.961058 9.179272 10.147449 29 C 6.299602 8.512398 8.761828 8.431275 9.386569 30 C 4.982639 7.374454 7.552762 7.046337 8.000672 31 C 8.201105 10.566934 11.214904 10.607692 11.575565 32 H 7.357314 6.851168 5.439689 4.589392 3.644418 33 H 7.422558 7.292141 2.745974 4.936091 4.594112 34 H 3.026967 2.593213 4.474845 2.434874 2.788847 35 H 6.186154 2.682909 4.493112 6.019482 6.368917 36 H 3.735966 5.600763 3.074772 3.328689 4.060502 37 H 2.447357 6.567934 8.110736 5.294503 6.158320 38 H 4.436750 8.158558 9.399840 7.228363 8.158722 39 H 6.782928 9.924705 11.107564 9.500476 10.454160 40 H 7.123286 8.925264 8.891460 9.047896 9.983067 41 H 4.915621 6.880192 6.616036 6.597012 7.520506 42 H 5.281407 6.500103 2.262422 3.352329 3.520839 43 H 4.705975 6.982961 3.837468 2.603223 2.706324 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354725 0.000000 9 N 8.193104 6.625933 6.152856 0.000000 10 N 15.693238 14.242253 13.681139 7.618026 0.000000 11 C 1.354116 1.321324 2.090168 7.821927 15.424066 12 C 1.321297 2.200134 1.341604 7.202015 14.610207 13 C 3.610174 2.432208 1.452575 4.906306 12.358954 14 C 4.482950 2.876426 2.439957 3.780531 11.382291 15 C 4.941097 3.756635 3.294870 3.593181 10.951838 16 C 5.568370 4.251289 4.219065 4.002763 11.078195 17 C 6.191393 5.232374 5.174107 4.760110 11.242249 18 C 6.484454 5.913614 5.553490 4.992464 11.045399 19 C 5.723402 5.400799 4.775225 4.964858 11.291806 20 C 4.792393 4.295004 3.551286 4.490822 11.405474 21 C 5.790025 4.342186 3.767398 2.407426 9.951373 22 C 7.091819 5.398524 5.049790 1.301108 8.877114 23 C 9.195612 7.255015 7.183383 2.306094 7.771034 24 C 9.308322 7.569650 7.258450 1.376635 6.866956 25 C 10.636904 8.983215 8.586847 2.458322 5.391331 26 C 11.812977 10.040191 9.744041 3.736337 4.832209 27 C 13.047814 11.342782 10.980698 4.875521 3.509434 28 C 13.225628 11.695230 11.193606 5.074033 2.595330 29 C 12.193920 10.809533 10.208906 4.227093 3.511474 30 C 10.866858 9.436264 8.869494 2.843551 4.834429 31 C 14.585138 13.101857 12.564245 6.476292 1.159563 32 H 2.149398 2.100321 3.130810 8.575382 16.179206 33 H 2.148496 3.228266 2.129973 7.348372 14.530872 34 H 5.852506 4.212299 4.460748 4.126766 11.210333 35 H 7.532157 6.996730 6.633718 5.386075 10.713972 36 H 6.045076 4.890404 4.045899 2.564182 9.715916 37 H 10.054736 8.032458 8.076548 3.348605 7.733898 38 H 11.852897 9.950632 9.785857 4.090257 5.633898 39 H 13.957026 12.179299 11.879616 5.838732 3.489487 40 H 12.512880 11.286685 10.589104 4.860449 3.493012 41 H 10.091024 8.812215 8.149552 2.474326 5.652045 42 H 3.932233 3.306802 2.067198 4.960441 12.152075 43 H 4.154948 2.790077 2.084567 5.113621 12.451438 11 12 13 14 15 11 C 0.000000 12 C 2.090440 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060815 3.615603 1.517732 0.000000 15 C 4.681847 4.131587 2.686965 1.564596 0.000000 16 C 5.077794 5.052521 3.896768 2.591145 1.482953 17 C 5.836111 5.771496 4.998263 3.828769 2.454961 18 C 6.425254 5.926057 5.313556 4.369467 2.813820 19 C 5.884768 5.003779 4.510201 3.881148 2.424731 20 C 4.917997 3.924889 3.181534 2.682994 1.472789 21 C 5.489365 4.801846 2.599157 1.471907 1.581488 22 C 6.617939 6.182812 3.884372 2.622851 2.681228 23 C 8.507581 8.410321 6.087604 4.796174 4.887158 24 C 8.803447 8.386702 6.042105 4.837582 4.724321 25 C 10.204018 9.658349 7.322139 6.191091 5.954624 26 C 11.289093 10.874202 8.488293 7.335766 7.193644 27 C 12.581452 12.067352 9.695450 8.585975 8.361952 28 C 12.893210 12.179307 9.887181 8.853073 8.485700 29 C 11.962893 11.113524 8.911898 7.937473 7.471499 30 C 10.598366 9.810203 7.585638 6.568568 6.140765 31 C 14.290363 13.516422 11.247616 10.248096 9.841664 32 H 1.080138 3.134246 4.462508 4.878382 5.454749 33 H 3.148374 1.079562 2.878857 4.062272 4.430174 34 H 5.124395 5.452089 4.160405 2.760529 2.221777 35 H 7.493492 6.979366 6.341505 5.358498 3.797325 36 H 5.965616 4.905604 2.759031 2.181997 2.211434 37 H 9.279678 9.333736 7.032235 5.738101 5.863478 38 H 11.218059 10.984457 8.576484 7.390479 7.388049 39 H 13.433163 13.002950 10.602683 9.479150 9.311325 40 H 12.390444 11.395980 9.304461 8.417434 7.853836 41 H 9.922467 9.004658 6.886835 5.943947 5.411269 42 H 4.143975 2.666196 1.086726 2.175073 2.895060 43 H 3.901605 3.177454 1.093325 2.121514 3.554845 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761750 2.373265 1.346595 0.000000 20 C 2.442128 2.733845 2.354756 1.332495 0.000000 21 C 2.640447 3.725285 4.037635 3.619208 2.644907 22 C 3.104455 4.126681 4.620546 4.559300 3.864349 23 C 4.749751 5.577270 6.283852 6.593610 6.128681 24 C 4.828599 5.531283 5.926189 6.116897 5.737506 25 C 6.068880 6.585877 6.784517 7.001864 6.783407 26 C 7.182633 7.699627 8.008479 8.321943 8.109908 27 C 8.373274 8.778723 8.951059 9.268154 9.157083 28 C 8.609020 8.897330 8.840899 9.080487 9.074381 29 C 7.713228 7.962039 7.756776 7.894273 7.917190 30 C 6.403837 6.757131 6.652774 6.765738 6.685272 31 C 9.966978 10.179430 10.037201 10.281449 10.348258 32 H 5.613247 6.302817 7.021051 6.631267 5.766118 33 H 5.521191 6.145589 6.051217 4.955989 3.929547 34 H 1.082010 2.111355 3.399435 3.843462 3.429402 35 H 3.304121 2.190795 1.088143 2.158567 3.326617 36 H 3.480134 4.377473 4.349928 3.676565 2.713129 37 H 5.576315 6.348222 7.142814 7.558710 7.137748 38 H 7.278273 7.885839 8.377502 8.742639 8.450982 39 H 9.257445 9.672570 9.916335 10.283669 10.164971 40 H 8.175748 8.322844 7.931003 7.993905 8.109362 41 H 5.812430 6.128265 5.869734 5.857761 5.795245 42 H 4.299121 5.240869 5.257940 4.248734 2.947538 43 H 4.684614 5.885937 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423368 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862027 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032155 2.508934 1.400089 27 C 7.277183 5.973751 4.413338 3.780067 2.421860 28 C 7.448060 6.309129 5.212714 4.271647 2.796002 29 C 6.485982 5.518661 4.950502 3.764364 2.421356 30 C 5.126645 4.133744 3.767913 2.485200 1.399609 31 C 8.826254 7.727456 6.624512 5.707399 4.231768 32 H 6.316477 7.332817 9.050960 9.468563 10.898721 33 H 5.016052 6.466422 8.799976 8.614033 9.790205 34 H 2.971207 3.096381 4.332379 4.714728 6.047593 35 H 4.850400 5.234667 6.645141 6.196272 6.860721 36 H 1.085227 2.126335 4.476436 3.904947 4.939086 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288680 4.841544 2.741225 2.737984 2.161548 39 H 8.219744 6.866713 5.076362 4.654756 3.404989 40 H 6.946440 6.154465 5.889950 4.632262 3.404487 41 H 4.473650 3.736781 4.030950 2.675085 2.145756 42 H 2.759264 4.155368 6.491047 6.216744 7.364362 43 H 3.070926 4.102894 6.084189 6.130037 7.410184 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925186 13.244524 13.626096 12.746468 11.371681 33 H 11.060857 12.184982 12.180634 11.044757 9.796993 34 H 7.017594 8.281317 8.690328 7.937526 6.609309 35 H 8.038202 8.858681 8.655739 7.581666 6.610460 36 H 6.244455 7.311362 7.309771 6.235538 4.948763 37 H 2.926239 4.256595 5.285913 5.303285 4.303235 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609028 9.727006 9.768417 8.695809 7.430440 43 H 8.481496 9.702612 9.978587 9.090976 7.778215 31 32 33 34 35 31 C 0.000000 32 H 15.036647 0.000000 33 H 13.469536 4.163365 0.000000 34 H 10.079645 5.524255 6.068552 0.000000 35 H 9.762588 8.060094 7.049520 4.189892 0.000000 36 H 8.627198 6.889805 4.887920 3.980456 5.092432 37 H 6.626447 9.743840 9.777981 5.032202 7.444367 38 H 4.584407 11.783616 11.266198 6.953004 8.479445 39 H 2.673774 14.058535 13.157759 9.085221 9.811597 40 H 2.675435 13.216623 11.232029 8.522228 7.679812 41 H 4.599264 10.741090 8.923802 6.170416 5.859624 42 H 11.075195 5.193273 2.573654 4.776637 6.230784 43 H 11.339759 4.807816 3.535392 4.763000 7.301815 36 37 38 39 40 36 H 0.000000 37 H 5.549444 0.000000 38 H 6.585214 2.284109 0.000000 39 H 8.302919 4.712428 2.456400 0.000000 40 H 6.564862 6.320954 4.954605 4.299223 0.000000 41 H 4.165134 4.771865 4.293353 4.954500 2.479074 42 H 2.498139 7.499384 8.825810 10.684659 8.971283 43 H 3.209685 6.966417 8.491397 10.557130 9.544221 41 42 43 41 H 0.000000 42 H 6.631366 0.000000 43 H 7.174292 1.778603 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): 0.3240888 0.0641936 0.0618321 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 2862.2142052055 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 = 2862.1801129645 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000028 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3244. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3451 1166. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 925. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2350 1836. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001114 -0.000000243 0.000000181 2 9 -0.000000189 -0.000001746 0.000000024 3 9 -0.000000969 0.000000782 -0.000000122 4 8 0.000000906 0.000000374 -0.000000130 5 1 0.000001092 0.000000488 0.000000171 6 7 0.000000079 0.000001321 0.000000084 7 7 0.000000726 0.000000944 -0.000000114 8 7 0.000000417 0.000001455 0.000000092 9 7 0.000000177 -0.000000042 0.000000048 10 7 -0.000000819 -0.000001030 -0.000000001 11 6 0.000000420 0.000000773 -0.000000030 12 6 -0.000000299 0.000001729 0.000000010 13 6 0.000000154 0.000001300 -0.000000087 14 6 0.000000280 0.000001006 -0.000000056 15 6 -0.000000175 -0.000000335 -0.000000091 16 6 -0.000000042 -0.000000576 0.000000022 17 6 -0.000000523 -0.000001306 -0.000000057 18 6 -0.000001091 -0.000000808 0.000000058 19 6 -0.000001568 -0.000000510 -0.000000110 20 6 -0.000001036 0.000000227 -0.000000079 21 6 -0.000000014 0.000000445 0.000000114 22 6 0.000000454 0.000000195 -0.000000059 23 6 0.000001037 -0.000000525 0.000000068 24 6 0.000000420 -0.000000398 0.000000074 25 6 0.000000195 -0.000000536 0.000000043 26 6 0.000000631 -0.000000747 0.000000058 27 6 0.000000360 -0.000000831 0.000000058 28 6 -0.000000319 -0.000000741 0.000000003 29 6 -0.000000753 -0.000000539 -0.000000017 30 6 -0.000000529 -0.000000345 0.000000014 31 6 -0.000000578 -0.000000965 -0.000000151 32 1 0.000000964 0.000000822 0.000000051 33 1 -0.000000680 0.000001792 -0.000000067 34 1 0.000000563 -0.000000724 0.000000046 35 1 -0.000001489 -0.000001452 -0.000000106 36 1 -0.000000407 0.000000821 -0.000000055 37 1 0.000001493 -0.000000759 0.000000147 38 1 0.000001164 -0.000000778 0.000000098 39 1 0.000000694 -0.000001055 0.000000056 40 1 -0.000001290 -0.000000485 -0.000000093 41 1 -0.000000821 -0.000000202 -0.000000051 42 1 -0.000000301 0.000001530 -0.000000038 43 1 0.000000550 0.000001674 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001792 RMS 0.000000703 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 0.000000056 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 26 76 113 DE= -1.36D-11 DEPred=-2.09D-11 R= 6.54D-01 Trust test= 6.54D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00217 0.00234 0.00336 0.00543 0.00901 Eigenvalues --- 0.01277 0.01557 0.01604 0.01643 0.01816 Eigenvalues --- 0.01929 0.01938 0.01992 0.02018 0.02105 Eigenvalues --- 0.02119 0.02152 0.02162 0.02182 0.02201 Eigenvalues --- 0.02208 0.02229 0.02255 0.02273 0.02375 Eigenvalues --- 0.02476 0.02533 0.02583 0.02615 0.02820 Eigenvalues --- 0.03174 0.03501 0.04518 0.04945 0.05404 Eigenvalues --- 0.05740 0.05867 0.06440 0.06925 0.07145 Eigenvalues --- 0.07534 0.08008 0.09245 0.10530 0.12281 Eigenvalues --- 0.12808 0.14479 0.15664 0.15815 0.15912 Eigenvalues --- 0.15984 0.15999 0.16005 0.16007 0.16152 Eigenvalues --- 0.16358 0.17328 0.18345 0.19891 0.21096 Eigenvalues --- 0.22001 0.22553 0.22852 0.22949 0.23856 Eigenvalues --- 0.24022 0.24429 0.24585 0.24911 0.25006 Eigenvalues --- 0.25652 0.25883 0.26077 0.26800 0.28010 Eigenvalues --- 0.29330 0.29984 0.30875 0.31157 0.32571 Eigenvalues --- 0.33160 0.33558 0.34368 0.34659 0.34923 Eigenvalues --- 0.35002 0.35196 0.35255 0.35316 0.35415 Eigenvalues --- 0.35427 0.35511 0.35619 0.35848 0.35913 Eigenvalues --- 0.36043 0.36375 0.36500 0.40284 0.42250 Eigenvalues --- 0.42487 0.42733 0.44363 0.45844 0.46320 Eigenvalues --- 0.46562 0.47779 0.48162 0.49180 0.50006 Eigenvalues --- 0.50730 0.50949 0.52173 0.52917 0.53641 Eigenvalues --- 0.54129 0.56843 0.57964 0.58665 0.60784 Eigenvalues --- 0.64521 0.67591 1.28500 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-3.85332541D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17372691D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29372 R2 3.24114 -0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 -0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 -0.00000 0.00000 -0.00000 -0.00000 2.95666 R22 2.78150 0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80238 -0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 -0.00000 0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54469 -0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 -0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 0.00000 0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 0.00000 0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 -0.00000 0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 -0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 0.00000 0.00000 0.00000 0.00000 1.55291 A2 1.86619 -0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 -0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12358 0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 -0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90441 -0.00000 0.00000 -0.00000 -0.00000 1.90441 A18 1.95828 -0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A20 1.90840 -0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01216 -0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 0.00000 0.00000 -0.00000 -0.00000 2.00480 A24 2.11732 0.00000 0.00000 0.00000 0.00000 2.11733 A25 2.10779 -0.00000 0.00000 -0.00000 -0.00000 2.10779 A26 2.03243 0.00000 0.00000 0.00000 0.00000 2.03244 A27 2.16532 -0.00000 0.00000 0.00000 0.00000 2.16533 A28 1.94476 0.00000 0.00000 -0.00000 -0.00000 1.94476 A29 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A30 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A31 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A32 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 A33 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A34 2.11110 0.00000 0.00000 0.00000 0.00000 2.11110 A35 2.07641 -0.00000 0.00000 0.00000 0.00000 2.07641 A36 2.07951 -0.00000 0.00000 -0.00000 -0.00000 2.07951 A37 2.02342 -0.00000 0.00000 -0.00000 -0.00000 2.02342 A38 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 A39 2.17382 0.00000 0.00000 0.00000 0.00000 2.17382 A40 2.14725 0.00000 0.00000 0.00000 0.00000 2.14725 A41 2.06576 -0.00000 0.00000 0.00000 0.00000 2.06576 A42 2.12385 0.00000 0.00000 0.00000 0.00000 2.12386 A43 2.08623 -0.00000 0.00000 -0.00000 -0.00000 2.08623 A44 2.19223 0.00000 0.00000 0.00000 0.00000 2.19223 A45 2.03031 -0.00000 0.00000 -0.00000 -0.00000 2.03031 A46 2.13710 -0.00000 0.00000 0.00000 0.00000 2.13710 A47 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A48 1.94176 -0.00000 0.00000 -0.00000 -0.00000 1.94176 A49 1.99250 -0.00000 0.00000 -0.00000 -0.00000 1.99250 A50 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 A51 2.09429 -0.00000 0.00000 -0.00000 -0.00000 2.09429 A52 1.93264 -0.00000 0.00000 -0.00000 -0.00000 1.93264 A53 2.10343 0.00000 0.00000 0.00000 0.00000 2.10343 A54 2.24705 -0.00000 0.00000 -0.00000 -0.00000 2.24705 A55 1.99621 0.00000 0.00000 0.00000 0.00000 1.99621 A56 2.07704 -0.00000 0.00000 -0.00000 -0.00000 2.07704 A57 2.20988 0.00000 0.00000 -0.00000 -0.00000 2.20988 A58 2.11982 0.00000 0.00000 -0.00000 -0.00000 2.11982 A59 2.08709 -0.00000 0.00000 0.00000 0.00000 2.08709 A60 2.07627 0.00000 0.00000 0.00000 0.00000 2.07627 A61 2.10805 -0.00000 0.00000 -0.00000 -0.00000 2.10805 A62 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A63 2.07403 0.00000 0.00000 0.00000 0.00000 2.07403 A64 2.08966 0.00000 0.00000 0.00000 0.00000 2.08966 A65 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A66 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A67 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A68 2.09316 -0.00000 0.00000 -0.00000 -0.00000 2.09316 A69 2.09535 -0.00000 0.00000 -0.00000 -0.00000 2.09535 A70 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A71 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A72 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A73 2.10722 0.00000 0.00000 0.00000 0.00000 2.10722 A74 2.07744 0.00000 0.00000 -0.00000 -0.00000 2.07744 A75 2.09852 -0.00000 0.00000 -0.00000 -0.00000 2.09852 A76 3.14096 -0.00000 0.00000 0.00000 0.00000 3.14096 A77 3.14169 0.00000 0.00000 -0.00000 -0.00000 3.14169 D1 0.00885 0.00000 0.00000 0.00000 0.00000 0.00886 D2 3.13651 0.00000 0.00000 0.00000 0.00000 3.13651 D3 -0.00978 -0.00000 0.00000 -0.00000 -0.00000 -0.00978 D4 3.12066 -0.00000 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-2.01165 D59 -0.21402 -0.00000 0.00000 0.00000 0.00000 -0.21402 D60 -2.55878 -0.00000 0.00000 0.00000 0.00000 -2.55878 D61 2.28536 -0.00000 0.00000 -0.00000 -0.00000 2.28536 D62 -0.05940 -0.00000 0.00000 -0.00000 -0.00000 -0.05941 D63 3.13514 -0.00000 0.00000 -0.00000 -0.00000 3.13514 D64 -0.20060 -0.00000 0.00000 0.00000 0.00000 -0.20060 D65 -0.02372 -0.00000 0.00000 0.00000 0.00000 -0.02372 D66 2.92372 -0.00000 0.00000 0.00000 0.00000 2.92372 D67 -2.82753 0.00000 0.00000 0.00000 0.00000 -2.82753 D68 0.50822 -0.00000 0.00000 0.00000 0.00000 0.50822 D69 0.50432 0.00000 0.00000 0.00000 0.00000 0.50432 D70 -2.44311 -0.00000 0.00000 0.00000 0.00000 -2.44311 D71 -0.26954 -0.00000 0.00000 -0.00000 -0.00000 -0.26954 D72 2.66466 0.00000 0.00000 -0.00000 -0.00000 2.66466 D73 2.75024 0.00000 0.00000 -0.00000 -0.00000 2.75024 D74 -0.25929 0.00000 0.00000 -0.00000 -0.00000 -0.25929 D75 -0.08365 -0.00000 0.00000 -0.00003 -0.00003 -0.08367 D76 3.04326 -0.00000 0.00000 -0.00003 -0.00003 3.04323 D77 1.24517 -0.00000 0.00000 -0.00003 -0.00003 1.24514 D78 -1.91111 -0.00000 0.00000 -0.00003 -0.00003 -1.91113 D79 -2.69727 -0.00000 0.00000 -0.00003 -0.00003 -2.69730 D80 0.42964 -0.00000 0.00000 -0.00002 -0.00002 0.42961 D81 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D82 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D83 -3.12008 0.00000 0.00000 -0.00000 -0.00000 -3.12008 D84 0.01057 0.00000 0.00000 -0.00000 -0.00000 0.01057 D85 -2.95257 -0.00000 0.00000 0.00000 0.00000 -2.95257 D86 0.18975 -0.00000 0.00000 0.00000 0.00000 0.18975 D87 0.20042 -0.00000 0.00000 0.00000 0.00000 0.20042 D88 -2.94045 -0.00000 0.00000 0.00000 0.00000 -2.94045 D89 -3.13180 -0.00000 0.00000 -0.00000 -0.00000 -3.13180 D90 0.02286 -0.00000 0.00000 -0.00000 -0.00000 0.02285 D91 0.00907 -0.00000 0.00000 -0.00000 -0.00000 0.00907 D92 -3.11946 -0.00000 0.00000 -0.00000 -0.00000 -3.11946 D93 3.13372 0.00000 0.00000 0.00000 0.00000 3.13372 D94 -0.00710 0.00000 0.00000 0.00000 0.00000 -0.00710 D95 -0.00717 0.00000 0.00000 0.00000 0.00000 -0.00717 D96 3.13519 -0.00000 0.00000 0.00000 0.00000 3.13519 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 0.00000 -0.00000 -0.00000 -0.01126 D101 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13370 0.00000 0.00000 0.00000 0.00000 3.13371 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.092788D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675951 5.266861 7.282235 2 9 0 -1.112111 8.030609 3.892210 3 9 0 3.895921 9.709999 3.958758 4 8 0 3.114752 5.646232 4.846707 5 1 0 3.306546 5.419898 3.914989 6 7 0 5.274104 7.430743 0.934995 7 7 0 4.410505 6.014522 2.459430 8 7 0 4.980443 7.078954 3.073789 9 7 0 2.050515 7.512678 8.466842 10 7 0 -0.484150 9.387377 15.401919 11 6 0 4.610245 6.276183 1.179768 12 6 0 5.484043 7.909617 2.148432 13 6 0 4.949456 7.185151 4.522145 14 6 0 3.544680 6.939809 5.041684 15 6 0 2.434311 8.036710 4.932846 16 6 0 1.071789 7.565201 4.585910 17 6 0 0.122046 8.444056 4.215676 18 6 0 0.362441 9.864348 4.399297 19 6 0 1.650026 10.255203 4.347608 20 6 0 2.671526 9.404773 4.441684 21 6 0 3.085495 7.562560 6.293819 22 6 0 2.306305 6.890294 7.353248 23 6 0 1.026392 5.483214 8.854801 24 6 0 1.324877 6.728195 9.334690 25 6 0 0.937752 7.281967 10.646723 26 6 0 0.400393 6.469925 11.652745 27 6 0 0.030969 7.006647 12.875477 28 6 0 0.201122 8.375250 13.112434 29 6 0 0.743927 9.195426 12.117801 30 6 0 1.108011 8.648376 10.897409 31 6 0 -0.177904 8.935548 14.378859 32 1 0 4.264347 5.609172 0.403784 33 1 0 5.980238 8.834823 2.399907 34 1 0 0.846363 6.508841 4.649414 35 1 0 -0.458761 10.489138 4.744722 36 1 0 3.720700 8.340017 6.705879 37 1 0 0.459372 4.694681 9.327254 38 1 0 0.277580 5.404646 11.490598 39 1 0 -0.383040 6.371211 13.650050 40 1 0 0.876397 10.255199 12.304028 41 1 0 1.529304 9.276666 10.121828 42 1 0 5.323220 8.167805 4.797221 43 1 0 5.598903 6.417473 4.951385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186893 0.000000 3 F 5.976223 5.282534 0.000000 4 O 2.854096 4.945977 4.232361 0.000000 5 H 3.744410 5.132335 4.330617 0.977809 0.000000 6 N 7.610292 7.063193 4.029583 4.811317 4.098188 7 N 5.594303 6.051178 4.021111 2.741114 1.921186 8 N 5.649280 6.220505 2.980228 2.945630 2.502402 9 N 2.566571 5.585492 5.343834 4.209703 5.164949 10 N 9.358095 11.606401 12.257040 11.762685 12.730271 11 C 6.846088 6.571203 4.474834 4.009960 3.148697 12 C 6.916766 6.823829 3.006790 4.244660 3.749789 13 C 4.691883 6.152578 2.793241 2.416558 2.486747 14 C 3.363178 4.919028 2.995005 1.377024 1.906902 15 C 3.710364 3.695953 2.425912 2.486926 2.940157 16 C 3.594098 2.338214 3.601278 2.814988 3.169637 17 C 4.681129 1.341161 3.988829 4.145155 4.401929 18 C 5.583325 2.407081 3.564180 5.056470 5.353077 19 C 5.787595 3.575696 2.343607 4.861803 5.129462 20 C 5.116856 4.062777 1.351119 3.806196 4.069384 21 C 2.869497 4.858672 3.274262 2.401521 3.209158 22 C 1.742964 4.996466 4.690434 2.912735 3.870939 23 C 1.715139 5.974089 7.076097 4.522460 5.441034 24 C 2.543879 6.103752 6.663488 4.951393 5.917078 25 C 3.990660 7.098299 7.705515 6.407428 7.375277 26 C 4.709115 8.059113 9.050648 7.373491 8.331935 27 C 6.084174 9.113409 10.087311 8.707560 9.671480 28 C 6.769669 9.319651 9.961068 9.179271 10.147451 29 C 6.299602 8.512463 8.761840 8.431275 9.386573 30 C 4.982639 7.374510 7.552772 7.046338 8.000676 31 C 8.201104 10.566999 11.214915 10.607691 11.575567 32 H 7.357313 6.851188 5.439702 4.589390 3.644416 33 H 7.422558 7.292129 2.745966 4.936088 4.594107 34 H 3.026959 2.593214 4.474843 2.434873 2.788848 35 H 6.186125 2.682910 4.493112 6.019480 6.368924 36 H 3.735970 5.600762 3.074773 3.328689 4.060503 37 H 2.447358 6.567929 8.110736 5.294506 6.158324 38 H 4.436750 8.158580 9.399844 7.228361 8.158720 39 H 6.782927 9.924747 11.107572 9.500473 10.454160 40 H 7.123286 8.925337 8.891473 9.047897 9.983071 41 H 4.915621 6.880252 6.616048 6.597014 7.520511 42 H 5.281414 6.500104 2.262424 3.352329 3.520837 43 H 4.705988 6.982963 3.837471 2.603224 2.706321 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193104 6.625935 6.152854 0.000000 10 N 15.693240 14.242254 13.681132 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821930 15.424071 12 C 1.321297 2.200134 1.341604 7.202012 14.610202 13 C 3.610174 2.432207 1.452574 4.906299 12.358938 14 C 4.482948 2.876429 2.439957 3.780531 11.382290 15 C 4.941096 3.756643 3.294871 3.593193 10.951858 16 C 5.568367 4.251299 4.219067 4.002786 11.078236 17 C 6.191395 5.232391 5.174112 4.760133 11.242302 18 C 6.484463 5.913634 5.553498 4.992481 11.045446 19 C 5.723411 5.400817 4.775233 4.964869 11.291839 20 C 4.792398 4.295018 3.551292 4.490832 11.405496 21 C 5.790024 4.342190 3.767400 2.407426 9.951371 22 C 7.091818 5.398526 5.049790 1.301108 8.877114 23 C 9.195611 7.255018 7.183385 2.306094 7.771034 24 C 9.308321 7.569652 7.258449 1.376635 6.866956 25 C 10.636904 8.983217 8.586844 2.458322 5.391330 26 C 11.812975 10.040191 9.744037 3.736337 4.832209 27 C 13.047813 11.342781 10.980693 4.875520 3.509434 28 C 13.225629 11.695231 11.193600 5.074033 2.595330 29 C 12.193923 10.809536 10.208902 4.227093 3.511473 30 C 10.866861 9.436268 8.869490 2.843551 4.834428 31 C 14.585140 13.101858 12.564239 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575388 16.179217 33 H 2.148496 3.228266 2.129973 7.348367 14.530862 34 H 5.852495 4.212302 4.460744 4.126794 11.210379 35 H 7.532168 6.996749 6.633726 5.386090 10.714027 36 H 6.045077 4.890408 4.045901 2.564175 9.715905 37 H 10.054735 8.032462 8.076551 3.348605 7.733898 38 H 11.852893 9.950629 9.785852 4.090257 5.633898 39 H 13.957024 12.179297 11.879611 5.838732 3.489487 40 H 12.512885 11.286689 10.589100 4.860449 3.493012 41 H 10.091029 8.812221 8.149549 2.474327 5.652044 42 H 3.932233 3.306802 2.067198 4.960434 12.152058 43 H 4.154949 2.790072 2.084566 5.113606 12.451406 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615600 1.517732 0.000000 15 C 4.681852 4.131583 2.686965 1.564594 0.000000 16 C 5.077799 5.052515 3.896768 2.591145 1.482953 17 C 5.836124 5.771493 4.998265 3.828769 2.454961 18 C 6.425274 5.926059 5.313557 4.369466 2.813820 19 C 5.884786 5.003781 4.510201 3.881146 2.424730 20 C 4.918009 3.924888 3.181534 2.682993 1.472790 21 C 5.489367 4.801845 2.599158 1.471908 1.581489 22 C 6.617940 6.182810 3.884370 2.622852 2.681231 23 C 8.507582 8.410320 6.087605 4.796176 4.887158 24 C 8.803449 8.386699 6.042100 4.837583 4.724330 25 C 10.204021 9.658346 7.322130 6.191090 5.954638 26 C 11.289094 10.874197 8.488285 7.335765 7.193655 27 C 12.581453 12.067347 9.695439 8.585974 8.361966 28 C 12.893214 12.179302 9.887168 8.853072 8.485718 29 C 11.962900 11.113520 8.911884 7.937472 7.471520 30 C 10.598373 9.810200 7.585627 6.568568 6.140784 31 C 14.290368 13.516416 11.247601 10.248094 9.841684 32 H 1.080138 3.134247 4.462508 4.878384 5.454756 33 H 3.148375 1.079562 2.878858 4.062267 4.430165 34 H 5.124391 5.452078 4.160404 2.760529 2.221777 35 H 7.493512 6.979368 6.341505 5.358495 3.797324 36 H 5.965619 4.905604 2.759031 2.181997 2.211434 37 H 9.279679 9.333736 7.032238 5.738104 5.863478 38 H 11.218056 10.984453 8.576478 7.390478 7.388056 39 H 13.433163 13.002945 10.602673 9.479148 9.311338 40 H 12.390454 11.395976 9.304445 8.417433 7.853860 41 H 9.922477 9.004656 6.886823 5.943947 5.411291 42 H 4.143976 2.666197 1.086726 2.175073 2.895060 43 H 3.901603 3.177457 1.093325 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761748 2.373264 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332495 0.000000 21 C 2.640449 3.725284 4.037630 3.619203 2.644905 22 C 3.104462 4.126684 4.620544 4.559296 3.864349 23 C 4.749754 5.577267 6.283843 6.593603 6.128679 24 C 4.828617 5.531301 5.926199 6.116903 5.737512 25 C 6.068907 6.585908 6.784541 7.001879 6.783420 26 C 7.182656 7.699653 8.008498 8.321955 8.109918 27 C 8.373303 8.778758 8.951086 9.268172 9.157096 28 C 8.609056 8.897375 8.840938 9.080514 9.074399 29 C 7.713268 7.962090 7.756822 7.894305 7.917212 30 C 6.403874 6.757176 6.652813 6.765765 6.685291 31 C 9.967017 10.179480 10.037245 10.281480 10.348279 32 H 5.613257 6.302836 7.021076 6.631290 5.766134 33 H 5.521180 6.145579 6.051209 4.955982 3.929539 34 H 1.082010 2.111355 3.399436 3.843460 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377470 4.349921 3.676557 2.713126 37 H 5.576315 6.348215 7.142801 7.558700 7.137745 38 H 7.278288 7.885854 8.377511 8.742644 8.450988 39 H 9.257471 9.672601 9.916359 10.283685 10.164983 40 H 8.175794 8.322903 7.931058 7.993943 8.109387 41 H 5.812471 6.128315 5.869778 5.857793 5.795267 42 H 4.299122 5.240870 5.257940 4.248733 2.947537 43 H 4.684614 5.885938 6.293352 5.539525 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032155 2.508934 1.400089 27 C 7.277183 5.973751 4.413338 3.780067 2.421859 28 C 7.448059 6.309129 5.212713 4.271646 2.796002 29 C 6.485982 5.518661 4.950502 3.764364 2.421356 30 C 5.126644 4.133744 3.767913 2.485200 1.399609 31 C 8.826252 7.727455 6.624512 5.707398 4.231768 32 H 6.316481 7.332820 9.050962 9.468568 10.898727 33 H 5.016049 6.466418 8.799974 8.614029 9.790199 34 H 2.971212 3.096394 4.332391 4.714754 6.047627 35 H 4.850393 5.234661 6.645127 6.196279 6.860744 36 H 1.085227 2.126333 4.476437 3.904943 4.939080 37 H 4.931834 3.482611 1.080050 2.210053 2.943450 38 H 6.288680 4.841544 2.741225 2.737983 2.161548 39 H 8.219743 6.866713 5.076362 4.654756 3.404988 40 H 6.946439 6.154465 5.889949 4.632262 3.404487 41 H 4.473650 3.736781 4.030950 2.675085 2.145756 42 H 2.759265 4.155368 6.491049 6.216739 7.364354 43 H 3.070924 4.102890 6.084189 6.130025 7.410165 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786153 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925189 13.244529 13.626106 12.746480 11.371692 33 H 11.060851 12.184975 12.180625 11.044748 9.796985 34 H 7.017624 8.281352 8.690370 7.937572 6.609351 35 H 8.038221 8.858711 8.655783 7.581718 6.610503 36 H 6.244450 7.311356 7.309761 6.235527 4.948753 37 H 2.926239 4.256595 5.285912 5.303285 4.303235 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609020 9.726995 9.768403 8.695794 7.430427 43 H 8.481478 9.702590 9.978559 9.090948 7.778191 31 32 33 34 35 31 C 0.000000 32 H 15.036658 0.000000 33 H 13.469527 4.163366 0.000000 34 H 10.079689 5.524254 6.068538 0.000000 35 H 9.762639 8.060122 7.049513 4.189893 0.000000 36 H 8.627188 6.889809 4.887919 3.980461 5.092422 37 H 6.626446 9.743841 9.777980 5.032210 7.444348 38 H 4.584407 11.783615 11.266193 6.953026 8.479452 39 H 2.673774 14.058537 13.157751 9.085254 9.811622 40 H 2.675435 13.216639 11.232020 8.522277 7.679875 41 H 4.599264 10.741105 8.923795 6.170460 5.859673 42 H 11.075179 5.193274 2.573655 4.776636 6.230783 43 H 11.339729 4.807813 3.535398 4.763000 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585211 2.284109 0.000000 39 H 8.302914 4.712428 2.456400 0.000000 40 H 6.564849 6.320953 4.954605 4.299223 0.000000 41 H 4.165121 4.771864 4.293353 4.954500 2.479074 42 H 2.498140 7.499387 8.825805 10.684650 8.971265 43 H 3.209684 6.966421 8.491384 10.557109 9.544189 41 42 43 41 H 0.000000 42 H 6.631351 0.000000 43 H 7.174266 1.778603 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): 0.3240876 0.0641934 0.0618321 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 2862.2133343571 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 = 2862.1792421378 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000026 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1859. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2857 1711. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3199. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3287 3177. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001317 -0.000000272 0.000000107 2 9 -0.000000248 -0.000001776 0.000000065 3 9 -0.000001210 0.000000744 -0.000000091 4 8 0.000000981 0.000000392 0.000000110 5 1 0.000001064 0.000000513 0.000000055 6 7 0.000000023 0.000001372 -0.000000016 7 7 0.000000620 0.000001014 0.000000112 8 7 0.000000278 0.000001190 -0.000000065 9 7 -0.000000116 0.000000062 -0.000000059 10 7 -0.000000845 -0.000001056 -0.000000131 11 6 0.000000629 0.000001210 0.000000039 12 6 -0.000000196 0.000001462 -0.000000148 13 6 0.000000245 0.000001343 -0.000000012 14 6 0.000000283 0.000000473 0.000000034 15 6 -0.000000243 0.000000324 -0.000000099 16 6 0.000000040 -0.000000705 0.000000012 17 6 -0.000000552 -0.000001086 0.000000011 18 6 -0.000001269 -0.000001169 -0.000000099 19 6 -0.000001183 -0.000000206 -0.000000076 20 6 -0.000000981 0.000000069 -0.000000078 21 6 0.000000036 0.000000434 -0.000000026 22 6 0.000000365 0.000000054 0.000000064 23 6 0.000001127 -0.000000523 0.000000132 24 6 0.000000501 -0.000000321 0.000000044 25 6 0.000000215 -0.000000489 0.000000020 26 6 0.000000679 -0.000000736 0.000000034 27 6 0.000000349 -0.000001141 -0.000000021 28 6 -0.000000317 -0.000000835 -0.000000112 29 6 -0.000000701 -0.000000390 -0.000000263 30 6 -0.000000486 -0.000000420 -0.000000085 31 6 -0.000000721 -0.000000725 0.000000396 32 1 0.000000883 0.000000863 0.000000068 33 1 -0.000000651 0.000001744 -0.000000101 34 1 0.000000513 -0.000000765 0.000000088 35 1 -0.000001536 -0.000001412 -0.000000084 36 1 -0.000000380 0.000000751 -0.000000053 37 1 0.000001532 -0.000000773 0.000000122 38 1 0.000001212 -0.000000778 0.000000131 39 1 0.000000700 -0.000001052 0.000000124 40 1 -0.000001352 -0.000000402 -0.000000069 41 1 -0.000000851 -0.000000209 -0.000000030 42 1 -0.000000317 0.000001530 -0.000000068 43 1 0.000000562 0.000001695 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001776 RMS 0.000000705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000391 RMS 0.000000109 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 22 26 76 114 DE= 2.68D-11 DEPred=-1.09D-11 R=-2.46D+00 Trust test=-2.46D+00 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00128 0.00226 0.00366 0.00752 0.00897 Eigenvalues --- 0.01285 0.01559 0.01614 0.01674 0.01818 Eigenvalues --- 0.01927 0.01951 0.01988 0.02010 0.02105 Eigenvalues --- 0.02121 0.02153 0.02163 0.02177 0.02201 Eigenvalues --- 0.02208 0.02227 0.02257 0.02288 0.02375 Eigenvalues --- 0.02449 0.02528 0.02574 0.02615 0.02851 Eigenvalues --- 0.03089 0.03621 0.04354 0.04975 0.05529 Eigenvalues --- 0.05776 0.05819 0.06404 0.06922 0.07258 Eigenvalues --- 0.07574 0.07982 0.09251 0.10547 0.12281 Eigenvalues --- 0.13055 0.14318 0.15661 0.15815 0.15912 Eigenvalues --- 0.15979 0.15999 0.16004 0.16006 0.16150 Eigenvalues --- 0.16351 0.17330 0.18506 0.19843 0.21021 Eigenvalues --- 0.21998 0.22594 0.22807 0.22955 0.23846 Eigenvalues --- 0.24062 0.24398 0.24576 0.24905 0.25009 Eigenvalues --- 0.25516 0.25876 0.26095 0.26634 0.27942 Eigenvalues --- 0.29244 0.29950 0.30796 0.31107 0.32560 Eigenvalues --- 0.33134 0.33562 0.34344 0.34664 0.34990 Eigenvalues --- 0.35018 0.35186 0.35259 0.35315 0.35416 Eigenvalues --- 0.35428 0.35516 0.35610 0.35850 0.35928 Eigenvalues --- 0.36046 0.36390 0.36485 0.40168 0.42120 Eigenvalues --- 0.42539 0.43129 0.44254 0.45846 0.46217 Eigenvalues --- 0.46622 0.47871 0.48214 0.49122 0.49950 Eigenvalues --- 0.50657 0.50897 0.52119 0.52912 0.53875 Eigenvalues --- 0.54100 0.56895 0.57773 0.58657 0.60831 Eigenvalues --- 0.64523 0.68445 1.28491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-2.54591127D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24069 0.75931 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002197 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 -0.00000 0.00000 -0.00000 3.29372 R2 3.24114 -0.00000 0.00000 -0.00000 0.00000 3.24114 R3 2.53443 -0.00000 0.00000 -0.00000 0.00000 2.53443 R4 2.55325 -0.00000 -0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 -0.00000 0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 -0.00000 0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 -0.00000 0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 -0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 -0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 -0.00000 0.00000 2.74497 R13 2.45874 0.00000 -0.00000 0.00000 -0.00000 2.45874 R14 2.60146 0.00000 -0.00000 0.00000 0.00000 2.60146 R15 2.19126 -0.00000 -0.00000 0.00000 -0.00000 2.19126 R16 2.04117 -0.00000 -0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 0.00000 2.86810 R19 2.05362 -0.00000 -0.00000 0.00000 0.00000 2.05362 R20 2.06608 -0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.95666 0.00000 0.00000 -0.00000 0.00000 2.95666 R22 2.78150 0.00000 -0.00000 0.00000 -0.00000 2.78150 R23 2.80238 -0.00000 -0.00000 0.00000 -0.00000 2.80238 R24 2.78317 -0.00000 -0.00000 0.00000 -0.00000 2.78317 R25 2.98858 -0.00000 -0.00000 0.00000 -0.00000 2.98858 R26 2.54340 0.00000 0.00000 -0.00000 0.00000 2.54340 R27 2.04470 0.00000 0.00000 -0.00000 0.00000 2.04470 R28 2.74416 -0.00000 -0.00000 0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 -0.00000 0.00000 2.54469 R30 2.05629 0.00000 0.00000 -0.00000 0.00000 2.05629 R31 2.51805 -0.00000 0.00000 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1.79354 -0.00000 -0.00000 0.00000 -0.00000 1.79354 A4 1.79261 -0.00000 -0.00000 0.00000 -0.00000 1.79261 A5 1.90881 0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 -0.00000 0.00000 -0.00000 0.00000 2.09514 A7 2.27901 -0.00000 -0.00000 0.00000 -0.00000 2.27901 A8 1.95045 -0.00000 -0.00000 0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 -0.00000 0.00000 2.00206 A10 2.15754 -0.00000 -0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 -0.00000 0.00000 -0.00000 2.12359 A12 1.92772 0.00000 0.00000 -0.00000 0.00000 1.92772 A13 2.21125 -0.00000 -0.00000 0.00000 0.00000 2.21125 A14 2.14420 -0.00000 -0.00000 0.00000 -0.00000 2.14420 A15 1.92756 -0.00000 -0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 -0.00000 -0.00000 0.00000 -0.00000 1.88721 A17 1.90441 0.00000 0.00000 -0.00000 0.00000 1.90441 A18 1.95828 0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 -0.00000 -0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 -0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 -0.00000 0.00000 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0.00000 0.00907 D92 -3.11946 0.00000 0.00000 0.00000 0.00000 -3.11946 D93 3.13372 -0.00000 -0.00000 -0.00000 -0.00000 3.13372 D94 -0.00710 -0.00000 -0.00000 -0.00000 -0.00000 -0.00711 D95 -0.00717 -0.00000 -0.00000 -0.00000 -0.00000 -0.00717 D96 3.13519 0.00000 -0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 0.00000 0.00000 -0.00000 0.00000 3.12396 D100 -0.01126 0.00000 0.00000 -0.00000 0.00000 -0.01126 D101 -0.00155 -0.00000 -0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 -0.00000 -0.00000 -0.00000 -3.13956 D103 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 -0.00000 -0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 0.00000 0.00000 -0.00000 0.00000 0.00100 D110 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 -0.00000 0.00000 -0.00000 0.00191 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 0.000022 0.000004 NO Predicted change in Energy=-3.902873D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675986 5.266846 7.282247 2 9 0 -1.112109 8.030623 3.892251 3 9 0 3.895931 9.709994 3.958762 4 8 0 3.114754 5.646227 4.846704 5 1 0 3.306536 5.419899 3.914982 6 7 0 5.274085 7.430750 0.934983 7 7 0 4.410482 6.014530 2.459416 8 7 0 4.980436 7.078952 3.073777 9 7 0 2.050526 7.512673 8.466842 10 7 0 -0.484197 9.387393 15.401892 11 6 0 4.610216 6.276196 1.179753 12 6 0 5.484038 7.909616 2.148421 13 6 0 4.949460 7.185142 4.522133 14 6 0 3.544687 6.939802 5.041683 15 6 0 2.434322 8.036708 4.932856 16 6 0 1.071795 7.565205 4.585932 17 6 0 0.122052 8.444064 4.215707 18 6 0 0.362454 9.864354 4.399328 19 6 0 1.650041 10.255205 4.347629 20 6 0 2.671538 9.404772 4.441696 21 6 0 3.085513 7.562551 6.293823 22 6 0 2.306325 6.890285 7.353253 23 6 0 1.026420 5.483201 8.854810 24 6 0 1.324892 6.728189 9.334693 25 6 0 0.937755 7.281965 10.646719 26 6 0 0.400399 6.469924 11.652745 27 6 0 0.030963 7.006651 12.875471 28 6 0 0.201100 8.375257 13.112419 29 6 0 0.743901 9.195432 12.117783 30 6 0 1.107997 8.648378 10.897398 31 6 0 -0.177940 8.935561 14.378838 32 1 0 4.264305 5.609193 0.403769 33 1 0 5.980244 8.834815 2.399898 34 1 0 0.846365 6.508846 4.649437 35 1 0 -0.458743 10.489148 4.744759 36 1 0 3.720725 8.340003 6.705882 37 1 0 0.459405 4.694666 9.327266 38 1 0 0.277599 5.404643 11.490605 39 1 0 -0.383043 6.371216 13.650047 40 1 0 0.876358 10.255208 12.304003 41 1 0 1.529288 9.276666 10.121814 42 1 0 5.323230 8.167792 4.797212 43 1 0 5.598907 6.417458 4.951365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186907 0.000000 3 F 5.976225 5.282535 0.000000 4 O 2.854095 4.945977 4.232360 0.000000 5 H 3.744408 5.132331 4.330614 0.977809 0.000000 6 N 7.610293 7.063198 4.029578 4.811319 4.098191 7 N 5.594301 6.051170 4.021101 2.741113 1.921186 8 N 5.649278 6.220505 2.980223 2.945630 2.502403 9 N 2.566571 5.585465 5.343831 4.209704 5.164949 10 N 9.358095 11.606332 12.257032 11.762686 12.730270 11 C 6.846088 6.571200 4.474825 4.009961 3.148698 12 C 6.916766 6.823836 3.006789 4.244663 3.749792 13 C 4.691878 6.152578 2.793240 2.416558 2.486748 14 C 3.363176 4.919028 2.995005 1.377024 1.906902 15 C 3.710370 3.695953 2.425912 2.486927 2.940155 16 C 3.594109 2.338214 3.601278 2.814988 3.169634 17 C 4.681142 1.341161 3.988829 4.145155 4.401926 18 C 5.583339 2.407080 3.564180 5.056470 5.353073 19 C 5.787606 3.575697 2.343607 4.861804 5.129459 20 C 5.116863 4.062778 1.351119 3.806196 4.069381 21 C 2.869497 4.858670 3.274263 2.401521 3.209157 22 C 1.742964 4.996459 4.690434 2.912735 3.870938 23 C 1.715139 5.974082 7.076098 4.522459 5.441033 24 C 2.543880 6.103727 6.663485 4.951393 5.917077 25 C 3.990660 7.098259 7.705511 6.407429 7.375277 26 C 4.709115 8.059077 9.050644 7.373492 8.331936 27 C 6.084174 9.113362 10.087306 8.707561 9.671480 28 C 6.769669 9.319592 9.961061 9.179273 10.147450 29 C 6.299602 8.512399 8.761832 8.431275 9.386570 30 C 4.982638 7.374454 7.552765 7.046338 8.000674 31 C 8.201104 10.566934 11.214908 10.607692 11.575566 32 H 7.357313 6.851180 5.439691 4.589391 3.644417 33 H 7.422559 7.292141 2.745971 4.936090 4.594110 34 H 3.026966 2.593214 4.474844 2.434874 2.788848 35 H 6.186142 2.682909 4.493112 6.019481 6.368920 36 H 3.735967 5.600761 3.074775 3.328689 4.060503 37 H 2.447358 6.567926 8.110737 5.294505 6.158322 38 H 4.436750 8.158557 9.399842 7.228363 8.158723 39 H 6.782928 9.924704 11.107567 9.500476 10.454161 40 H 7.123285 8.925265 8.891464 9.047897 9.983068 41 H 4.915620 6.880193 6.616040 6.597013 7.520507 42 H 5.281409 6.500105 2.262425 3.352329 3.520838 43 H 4.705979 6.982962 3.837470 2.603223 2.706322 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193104 6.625934 6.152856 0.000000 10 N 15.693239 14.242254 13.681138 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821928 15.424067 12 C 1.321297 2.200134 1.341604 7.202014 14.610207 13 C 3.610174 2.432208 1.452574 4.906305 12.358952 14 C 4.482949 2.876427 2.439957 3.780532 11.382292 15 C 4.941096 3.756637 3.294870 3.593184 10.951841 16 C 5.568370 4.251293 4.219067 4.002767 11.078199 17 C 6.191397 5.232382 5.174111 4.760111 11.242249 18 C 6.484461 5.913623 5.553495 4.992461 11.045395 19 C 5.723408 5.400806 4.775229 4.964856 11.291803 20 C 4.792395 4.295009 3.551288 4.490824 11.405476 21 C 5.790025 4.342187 3.767399 2.407426 9.951372 22 C 7.091819 5.398524 5.049790 1.301108 8.877114 23 C 9.195612 7.255016 7.183384 2.306094 7.771034 24 C 9.308321 7.569651 7.258450 1.376635 6.866956 25 C 10.636904 8.983216 8.586847 2.458322 5.391330 26 C 11.812977 10.040191 9.744041 3.736337 4.832209 27 C 13.047814 11.342782 10.980697 4.875520 3.509434 28 C 13.225628 11.695231 11.193605 5.074033 2.595330 29 C 12.193921 10.809534 10.208906 4.227093 3.511473 30 C 10.866859 9.436265 8.869494 2.843552 4.834429 31 C 14.585139 13.101857 12.564244 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575384 16.179208 33 H 2.148496 3.228266 2.129973 7.348371 14.530871 34 H 5.852502 4.212300 4.460747 4.126773 11.210341 35 H 7.532165 6.996739 6.633723 5.386069 10.713963 36 H 6.045076 4.890405 4.045900 2.564180 9.715914 37 H 10.054736 8.032460 8.076550 3.348605 7.733897 38 H 11.852896 9.950631 9.785856 4.090257 5.633898 39 H 13.957026 12.179299 11.879616 5.838732 3.489487 40 H 12.512881 11.286686 10.589104 4.860450 3.493012 41 H 10.091025 8.812217 8.149552 2.474327 5.652045 42 H 3.932233 3.306802 2.067198 4.960440 12.152074 43 H 4.154948 2.790075 2.084567 5.113618 12.451434 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060815 3.615602 1.517732 0.000000 15 C 4.681848 4.131585 2.686965 1.564595 0.000000 16 C 5.077796 5.052520 3.896769 2.591145 1.482953 17 C 5.836119 5.771498 4.998265 3.828769 2.454961 18 C 6.425264 5.926061 5.313557 4.369466 2.813819 19 C 5.884776 5.003782 4.510201 3.881146 2.424731 20 C 4.918000 3.924889 3.181534 2.682993 1.472790 21 C 5.489365 4.801846 2.599157 1.471908 1.581488 22 C 6.617939 6.182812 3.884372 2.622852 2.681229 23 C 8.507581 8.410321 6.087605 4.796175 4.887157 24 C 8.803447 8.386701 6.042105 4.837583 4.724322 25 C 10.204018 9.658349 7.322138 6.191091 5.954627 26 C 11.289093 10.874201 8.488292 7.335767 7.193646 27 C 12.581452 12.067351 9.695449 8.585975 8.361954 28 C 12.893211 12.179307 9.887179 8.853073 8.485703 29 C 11.962894 11.113523 8.911896 7.937473 7.471502 30 C 10.598367 9.810203 7.585637 6.568568 6.140768 31 C 14.290364 13.516421 11.247614 10.248096 9.841667 32 H 1.080138 3.134247 4.462508 4.878382 5.454750 33 H 3.148375 1.079562 2.878858 4.062270 4.430172 34 H 5.124393 5.452086 4.160405 2.760529 2.221777 35 H 7.493502 6.979370 6.341505 5.358496 3.797324 36 H 5.965617 4.905604 2.759031 2.181997 2.211434 37 H 9.279678 9.333737 7.032237 5.738103 5.863478 38 H 11.218058 10.984457 8.576483 7.390479 7.388050 39 H 13.433163 13.002949 10.602682 9.479150 9.311327 40 H 12.390446 11.395980 9.304459 8.417434 7.853840 41 H 9.922469 9.004658 6.886834 5.943947 5.411272 42 H 4.143975 2.666197 1.086726 2.175073 2.895060 43 H 3.901604 3.177455 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442128 2.733845 2.354757 1.332495 0.000000 21 C 2.640447 3.725283 4.037631 3.619205 2.644906 22 C 3.104456 4.126678 4.620541 4.559295 3.864348 23 C 4.749750 5.577264 6.283843 6.593604 6.128679 24 C 4.828601 5.531281 5.926183 6.116893 5.737506 25 C 6.068883 6.585877 6.784512 7.001860 6.783408 26 C 7.182636 7.699626 8.008474 8.321939 8.109909 27 C 8.373278 8.778723 8.951053 9.268150 9.157084 28 C 8.609024 8.897330 8.840894 9.080484 9.074382 29 C 7.713232 7.962039 7.756772 7.894271 7.917192 30 C 6.403841 6.757132 6.652770 6.765736 6.685273 31 C 9.966982 10.179430 10.037196 10.281446 10.348259 32 H 5.613251 6.302827 7.021063 6.631277 5.766123 33 H 5.521189 6.145589 6.051218 4.955989 3.929545 34 H 1.082010 2.111355 3.399435 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480134 4.377470 4.349922 3.676560 2.713128 37 H 5.576313 6.348214 7.142804 7.558703 7.137746 38 H 7.278275 7.885837 8.377496 8.742635 8.450982 39 H 9.257448 9.672569 9.916329 10.283666 10.164972 40 H 8.175753 8.322846 7.931000 7.993903 8.109364 41 H 5.812435 6.128266 5.869730 5.857759 5.795247 42 H 4.299122 5.240871 5.257940 4.248734 2.947538 43 H 4.684614 5.885938 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862027 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032154 2.508934 1.400089 27 C 7.277183 5.973751 4.413337 3.780067 2.421859 28 C 7.448060 6.309129 5.212713 4.271646 2.796002 29 C 6.485982 5.518661 4.950502 3.764364 2.421356 30 C 5.126645 4.133744 3.767912 2.485200 1.399609 31 C 8.826254 7.727456 6.624511 5.707398 4.231768 32 H 6.316478 7.332817 9.050960 9.468564 10.898722 33 H 5.016052 6.466421 8.799976 8.614033 9.790204 34 H 2.971209 3.096385 4.332382 4.714735 6.047600 35 H 4.850394 5.234659 6.645128 6.196262 6.860712 36 H 1.085227 2.126334 4.476437 3.904947 4.939085 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288680 4.841543 2.741226 2.737983 2.161548 39 H 8.219744 6.866713 5.076362 4.654756 3.404988 40 H 6.946440 6.154465 5.889949 4.632262 3.404487 41 H 4.473650 3.736781 4.030950 2.675085 2.145756 42 H 2.759264 4.155369 6.491049 6.216744 7.364362 43 H 3.070925 4.102893 6.084190 6.130035 7.410181 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925187 13.244525 13.626098 12.746470 11.371683 33 H 11.060856 12.184981 12.180633 11.044756 9.796992 34 H 7.017601 8.281324 8.690336 7.937534 6.609317 35 H 8.038193 8.858672 8.655730 7.581658 6.610452 36 H 6.244454 7.311361 7.309769 6.235537 4.948762 37 H 2.926239 4.256595 5.285912 5.303284 4.303234 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609027 9.727004 9.768416 8.695808 7.430439 43 H 8.481493 9.702609 9.978583 9.090973 7.778212 31 32 33 34 35 31 C 0.000000 32 H 15.036649 0.000000 33 H 13.469535 4.163366 0.000000 34 H 10.079653 5.524254 6.068548 0.000000 35 H 9.762580 8.060108 7.049521 4.189892 0.000000 36 H 8.627197 6.889806 4.887920 3.980458 5.092424 37 H 6.626445 9.743840 9.777981 5.032203 7.444352 38 H 4.584407 11.783616 11.266197 6.953010 8.479436 39 H 2.673774 14.058535 13.157758 9.085228 9.811587 40 H 2.675435 13.216626 11.232029 8.522236 7.679804 41 H 4.599264 10.741093 8.923802 6.170424 5.859616 42 H 11.075193 5.193274 2.573655 4.776637 6.230783 43 H 11.339755 4.807815 3.535394 4.763000 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585213 2.284110 0.000000 39 H 8.302918 4.712428 2.456400 0.000000 40 H 6.564860 6.320953 4.954605 4.299223 0.000000 41 H 4.165132 4.771864 4.293353 4.954500 2.479074 42 H 2.498140 7.499386 8.825809 10.684658 8.971281 43 H 3.209685 6.966420 8.491394 10.557127 9.544217 41 42 43 41 H 0.000000 42 H 6.631364 0.000000 43 H 7.174289 1.778603 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): 0.3240887 0.0641935 0.0618321 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 2862.2141777012 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 = 2862.1800854600 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000021 -0.000009 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2638. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2107 371. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2638. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3331 1227. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001172 -0.000000227 0.000000070 2 9 -0.000000318 -0.000001810 -0.000000006 3 9 -0.000001082 0.000000793 -0.000000101 4 8 0.000000963 0.000000416 0.000000085 5 1 0.000001091 0.000000474 0.000000052 6 7 0.000000027 0.000001363 -0.000000035 7 7 0.000000741 0.000000959 0.000000018 8 7 0.000000267 0.000001298 -0.000000007 9 7 0.000000070 -0.000000015 0.000000044 10 7 -0.000000802 -0.000001045 -0.000000029 11 6 0.000000649 0.000001032 0.000000055 12 6 -0.000000291 0.000001553 -0.000000092 13 6 0.000000147 0.000001324 -0.000000008 14 6 0.000000286 0.000000695 0.000000014 15 6 -0.000000309 -0.000000004 -0.000000023 16 6 -0.000000004 -0.000000620 0.000000014 17 6 -0.000000343 -0.000001162 0.000000026 18 6 -0.000001236 -0.000001002 -0.000000066 19 6 -0.000001413 -0.000000317 -0.000000097 20 6 -0.000000957 0.000000104 -0.000000053 21 6 0.000000004 0.000000430 -0.000000011 22 6 0.000000381 0.000000082 0.000000010 23 6 0.000001071 -0.000000493 0.000000074 24 6 0.000000502 -0.000000320 0.000000046 25 6 0.000000192 -0.000000488 0.000000025 26 6 0.000000626 -0.000000721 0.000000034 27 6 0.000000357 -0.000000890 0.000000056 28 6 -0.000000308 -0.000000789 -0.000000029 29 6 -0.000000740 -0.000000512 -0.000000059 30 6 -0.000000502 -0.000000408 -0.000000034 31 6 -0.000000635 -0.000000891 0.000000011 32 1 0.000000946 0.000000835 0.000000059 33 1 -0.000000693 0.000001778 -0.000000091 34 1 0.000000532 -0.000000725 0.000000048 35 1 -0.000001494 -0.000001432 -0.000000086 36 1 -0.000000395 0.000000786 -0.000000049 37 1 0.000001501 -0.000000779 0.000000128 38 1 0.000001171 -0.000000790 0.000000105 39 1 0.000000702 -0.000001049 0.000000083 40 1 -0.000001300 -0.000000459 -0.000000078 41 1 -0.000000831 -0.000000206 -0.000000051 42 1 -0.000000320 0.000001542 -0.000000059 43 1 0.000000574 0.000001690 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001810 RMS 0.000000699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000027 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 26 76 115 DE= -2.59D-11 DEPred=-3.90D-11 R= 6.64D-01 Trust test= 6.64D-01 RLast= 5.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00220 0.00240 0.00346 0.00670 0.00891 Eigenvalues --- 0.01318 0.01556 0.01602 0.01642 0.01816 Eigenvalues --- 0.01928 0.01939 0.01984 0.02016 0.02104 Eigenvalues --- 0.02126 0.02154 0.02156 0.02175 0.02202 Eigenvalues --- 0.02207 0.02226 0.02256 0.02279 0.02382 Eigenvalues --- 0.02473 0.02530 0.02581 0.02614 0.02827 Eigenvalues --- 0.03152 0.03548 0.04423 0.04952 0.05436 Eigenvalues --- 0.05747 0.05868 0.06463 0.06910 0.07241 Eigenvalues --- 0.07545 0.08007 0.09279 0.10587 0.12219 Eigenvalues --- 0.12896 0.14304 0.15664 0.15817 0.15918 Eigenvalues --- 0.15983 0.16000 0.16006 0.16011 0.16150 Eigenvalues --- 0.16347 0.17332 0.18379 0.19877 0.21113 Eigenvalues --- 0.22000 0.22466 0.22822 0.22954 0.23850 Eigenvalues --- 0.23964 0.24417 0.24608 0.24895 0.25006 Eigenvalues --- 0.25625 0.25888 0.26041 0.26667 0.27995 Eigenvalues --- 0.29244 0.29931 0.30904 0.31273 0.32588 Eigenvalues --- 0.33133 0.33594 0.34354 0.34666 0.34916 Eigenvalues --- 0.35005 0.35186 0.35265 0.35329 0.35416 Eigenvalues --- 0.35429 0.35512 0.35615 0.35845 0.35913 Eigenvalues --- 0.36041 0.36404 0.36601 0.40215 0.42162 Eigenvalues --- 0.42521 0.42881 0.44533 0.45849 0.46435 Eigenvalues --- 0.46541 0.47610 0.48147 0.49260 0.49958 Eigenvalues --- 0.50712 0.50916 0.52100 0.52913 0.53710 Eigenvalues --- 0.54155 0.56946 0.57705 0.58646 0.60752 Eigenvalues --- 0.64518 0.67931 1.28498 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.58121853D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19705782D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 -0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 -0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 -0.00000 0.00000 -0.00000 -0.00000 2.80237 R24 2.78317 -0.00000 0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 -0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 -0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54469 R30 2.05629 -0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 -0.00000 0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 -0.00000 0.00000 0.00000 0.00000 1.55291 A2 1.86620 -0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 -0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 -0.00000 0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 -0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A11 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A12 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 -0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90441 -0.00000 0.00000 -0.00000 -0.00000 1.90441 A18 1.95828 -0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 0.00000 0.00000 0.00000 0.00000 1.97400 A22 2.01216 0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 0.00000 0.00000 -0.00000 -0.00000 2.00480 A24 2.11732 -0.00000 0.00000 0.00000 0.00000 2.11732 A25 2.10779 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3.04324 D77 1.24516 -0.00000 0.00000 -0.00002 -0.00002 1.24514 D78 -1.91111 -0.00000 0.00000 -0.00002 -0.00002 -1.91113 D79 -2.69728 -0.00000 0.00000 -0.00002 -0.00002 -2.69730 D80 0.42963 -0.00000 0.00000 -0.00002 -0.00002 0.42961 D81 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D82 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D83 -3.12008 -0.00000 0.00000 0.00000 0.00000 -3.12008 D84 0.01057 0.00000 0.00000 0.00000 0.00000 0.01057 D85 -2.95257 0.00000 0.00000 0.00001 0.00001 -2.95256 D86 0.18975 -0.00000 0.00000 0.00001 0.00001 0.18976 D87 0.20042 -0.00000 0.00000 0.00001 0.00001 0.20043 D88 -2.94045 -0.00000 0.00000 0.00001 0.00001 -2.94044 D89 -3.13180 -0.00000 0.00000 -0.00000 -0.00000 -3.13180 D90 0.02286 -0.00000 0.00000 0.00000 0.00000 0.02286 D91 0.00907 -0.00000 0.00000 0.00000 0.00000 0.00907 D92 -3.11946 0.00000 0.00000 0.00000 0.00000 -3.11946 D93 3.13372 0.00000 0.00000 0.00000 0.00000 3.13372 D94 -0.00711 0.00000 0.00000 0.00000 0.00000 -0.00710 D95 -0.00717 0.00000 0.00000 -0.00000 -0.00000 -0.00717 D96 3.13519 -0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 0.00000 -0.00000 -0.00000 -0.01126 D101 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13370 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 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 0.000019 0.000004 NO Predicted change in Energy=-5.429466D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675951 5.266861 7.282236 2 9 0 -1.112107 8.030615 3.892207 3 9 0 3.895929 9.709998 3.958767 4 8 0 3.114750 5.646231 4.846707 5 1 0 3.306542 5.419898 3.914989 6 7 0 5.274098 7.430744 0.934994 7 7 0 4.410499 6.014523 2.459428 8 7 0 4.980441 7.078952 3.073788 9 7 0 2.050517 7.512677 8.466843 10 7 0 -0.484156 9.387376 15.401917 11 6 0 4.610238 6.276185 1.179766 12 6 0 5.484040 7.909616 2.148431 13 6 0 4.949457 7.185147 4.522144 14 6 0 3.544680 6.939807 5.041685 15 6 0 2.434314 8.036710 4.932848 16 6 0 1.071792 7.565204 4.585912 17 6 0 0.122051 8.444060 4.215675 18 6 0 0.362447 9.864351 4.399295 19 6 0 1.650033 10.255205 4.347608 20 6 0 2.671531 9.404774 4.441688 21 6 0 3.085497 7.562558 6.293820 22 6 0 2.306306 6.890293 7.353249 23 6 0 1.026391 5.483213 8.854802 24 6 0 1.324878 6.728195 9.334691 25 6 0 0.937752 7.281967 10.646723 26 6 0 0.400404 6.469922 11.652749 27 6 0 0.030979 7.006645 12.875481 28 6 0 0.201119 8.375250 13.112433 29 6 0 0.743913 9.195428 12.117796 30 6 0 1.107998 8.648379 10.897405 31 6 0 -0.177908 8.935548 14.378858 32 1 0 4.264336 5.609176 0.403783 33 1 0 5.980238 8.834821 2.399907 34 1 0 0.846363 6.508844 4.649416 35 1 0 -0.458756 10.489143 4.744715 36 1 0 3.720704 8.340013 6.705881 37 1 0 0.459370 4.694682 9.327254 38 1 0 0.277603 5.404641 11.490606 39 1 0 -0.383021 6.371207 13.650058 40 1 0 0.876373 10.255203 12.304019 41 1 0 1.529283 9.276669 10.121821 42 1 0 5.323223 8.167799 4.797221 43 1 0 5.598902 6.417466 4.951382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186896 0.000000 3 F 5.976221 5.282536 0.000000 4 O 2.854096 4.945976 4.232361 0.000000 5 H 3.744409 5.132330 4.330618 0.977809 0.000000 6 N 7.610291 7.063184 4.029585 4.811317 4.098188 7 N 5.594303 6.051170 4.021112 2.741114 1.921186 8 N 5.649280 6.220499 2.980228 2.945630 2.502402 9 N 2.566571 5.585494 5.343829 4.209703 5.164949 10 N 9.358095 11.606401 12.257035 11.762685 12.730271 11 C 6.846087 6.571193 4.474836 4.009960 3.148697 12 C 6.916766 6.823822 3.006791 4.244660 3.749789 13 C 4.691883 6.152576 2.793240 2.416558 2.486747 14 C 3.363178 4.919027 2.995004 1.377024 1.906902 15 C 3.710364 3.695953 2.425911 2.486927 2.940157 16 C 3.594100 2.338214 3.601278 2.814987 3.169634 17 C 4.681132 1.341161 3.988829 4.145154 4.401926 18 C 5.583329 2.407080 3.564181 5.056470 5.353074 19 C 5.787598 3.575697 2.343607 4.861804 5.129461 20 C 5.116856 4.062777 1.351119 3.806196 4.069383 21 C 2.869497 4.858673 3.274259 2.401521 3.209157 22 C 1.742964 4.996468 4.690431 2.912735 3.870938 23 C 1.715139 5.974092 7.076094 4.522459 5.441034 24 C 2.543879 6.103755 6.663483 4.951392 5.917077 25 C 3.990660 7.098301 7.705511 6.407428 7.375277 26 C 4.709115 8.059123 9.050643 7.373489 8.331934 27 C 6.084174 9.113417 10.087306 8.707559 9.671479 28 C 6.769669 9.319652 9.961063 9.179271 10.147450 29 C 6.299602 8.512456 8.761834 8.431275 9.386572 30 C 4.982638 7.374503 7.552767 7.046339 8.000676 31 C 8.201104 10.566999 11.214910 10.607691 11.575567 32 H 7.357311 6.851176 5.439704 4.589390 3.644415 33 H 7.422558 7.292124 2.745966 4.936088 4.594107 34 H 3.026958 2.593213 4.474845 2.434873 2.788847 35 H 6.186131 2.682909 4.493112 6.019481 6.368921 36 H 3.735969 5.600763 3.074768 3.328689 4.060502 37 H 2.447358 6.567932 8.110733 5.294506 6.158323 38 H 4.436749 8.158597 9.399840 7.228359 8.158719 39 H 6.782927 9.924760 11.107567 9.500472 10.454159 40 H 7.123285 8.925325 8.891467 9.047898 9.983072 41 H 4.915620 6.880238 6.616042 6.597015 7.520512 42 H 5.281414 6.500103 2.262422 3.352329 3.520837 43 H 4.705987 6.982961 3.837469 2.603223 2.706320 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193103 6.625935 6.152854 0.000000 10 N 15.693239 14.242254 13.681133 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821929 15.424070 12 C 1.321297 2.200134 1.341604 7.202011 14.610203 13 C 3.610174 2.432207 1.452574 4.906300 12.358941 14 C 4.482947 2.876429 2.439957 3.780531 11.382290 15 C 4.941094 3.756641 3.294870 3.593192 10.951857 16 C 5.568363 4.251295 4.219064 4.002785 11.078234 17 C 6.191387 5.232384 5.174107 4.760135 11.242302 18 C 6.484454 5.913627 5.553493 4.992484 11.045449 19 C 5.723405 5.400813 4.775230 4.964871 11.291840 20 C 4.792395 4.295016 3.551290 4.490831 11.405494 21 C 5.790023 4.342189 3.767399 2.407426 9.951372 22 C 7.091817 5.398526 5.049790 1.301108 8.877115 23 C 9.195610 7.255017 7.183385 2.306094 7.771033 24 C 9.308320 7.569651 7.258449 1.376635 6.866956 25 C 10.636903 8.983216 8.586844 2.458322 5.391330 26 C 11.812974 10.040189 9.744036 3.736336 4.832209 27 C 13.047812 11.342780 10.980692 4.875520 3.509434 28 C 13.225628 11.695231 11.193601 5.074033 2.595330 29 C 12.193923 10.809537 10.208904 4.227094 3.511474 30 C 10.866861 9.436268 8.869493 2.843553 4.834429 31 C 14.585139 13.101858 12.564240 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575386 16.179215 33 H 2.148496 3.228266 2.129973 7.348366 14.530863 34 H 5.852493 4.212299 4.460743 4.126792 11.210375 35 H 7.532158 6.996743 6.633722 5.386096 10.714032 36 H 6.045076 4.890407 4.045901 2.564175 9.715907 37 H 10.054734 8.032462 8.076551 3.348605 7.733896 38 H 11.852891 9.950626 9.785849 4.090255 5.633898 39 H 13.957022 12.179296 11.879609 5.838731 3.489487 40 H 12.512885 11.286690 10.589103 4.860451 3.493012 41 H 10.091029 8.812222 8.149553 2.474329 5.652045 42 H 3.932234 3.306802 2.067198 4.960435 12.152061 43 H 4.154949 2.790071 2.084566 5.113608 12.451411 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615600 1.517732 0.000000 15 C 4.681850 4.131581 2.686965 1.564595 0.000000 16 C 5.077794 5.052511 3.896767 2.591145 1.482953 17 C 5.836116 5.771487 4.998263 3.828768 2.454961 18 C 6.425264 5.926052 5.313557 4.369466 2.813820 19 C 5.884780 5.003776 4.510201 3.881147 2.424731 20 C 4.918006 3.924886 3.181534 2.682993 1.472789 21 C 5.489366 4.801844 2.599158 1.471908 1.581489 22 C 6.617939 6.182810 3.884371 2.622851 2.681231 23 C 8.507581 8.410319 6.087606 4.796176 4.887158 24 C 8.803448 8.386699 6.042101 4.837582 4.724329 25 C 10.204019 9.658345 7.322132 6.191090 5.954637 26 C 11.289092 10.874196 8.488283 7.335764 7.193656 27 C 12.581452 12.067346 9.695438 8.585973 8.361966 28 C 12.893213 12.179303 9.887170 8.853072 8.485717 29 C 11.962899 11.113521 8.911889 7.937473 7.471517 30 C 10.598372 9.810201 7.585631 6.568569 6.140781 31 C 14.290366 13.516417 11.247603 10.248095 9.841683 32 H 1.080138 3.134247 4.462507 4.878383 5.454753 33 H 3.148375 1.079562 2.878858 4.062267 4.430164 34 H 5.124388 5.452076 4.160404 2.760529 2.221777 35 H 7.493502 6.979361 6.341505 5.358496 3.797324 36 H 5.965618 4.905603 2.759032 2.181997 2.211434 37 H 9.279678 9.333736 7.032239 5.738103 5.863477 38 H 11.218054 10.984449 8.576473 7.390475 7.388057 39 H 13.433162 13.002943 10.602671 9.479147 9.311339 40 H 12.390453 11.395979 9.304452 8.417435 7.853856 41 H 9.922476 9.004658 6.886830 5.943949 5.411286 42 H 4.143976 2.666197 1.086726 2.175073 2.895061 43 H 3.901603 3.177458 1.093324 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373265 1.346594 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640449 3.725285 4.037633 3.619205 2.644905 22 C 3.104462 4.126686 4.620547 4.559299 3.864349 23 C 4.749755 5.577270 6.283847 6.593605 6.128678 24 C 4.828617 5.531303 5.926203 6.116905 5.737511 25 C 6.068906 6.585910 6.784544 7.001881 6.783418 26 C 7.182659 7.699661 8.008507 8.321960 8.109919 27 C 8.373305 8.778764 8.951094 9.268177 9.157096 28 C 8.609054 8.897376 8.840941 9.080515 9.074398 29 C 7.713263 7.962085 7.756819 7.894302 7.917208 30 C 6.403868 6.757171 6.652810 6.765762 6.685287 31 C 9.967015 10.179481 10.037248 10.281480 10.348277 32 H 5.613251 6.302826 7.021066 6.631284 5.766131 33 H 5.521177 6.145573 6.051203 4.955977 3.929537 34 H 1.082010 2.111355 3.399435 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377472 4.349924 3.676560 2.713126 37 H 5.576315 6.348218 7.142805 7.558702 7.137744 38 H 7.278295 7.885867 8.377524 8.742652 8.450989 39 H 9.257476 9.672611 9.916370 10.283692 10.164984 40 H 8.175785 8.322894 7.931050 7.993937 8.109382 41 H 5.812461 6.128303 5.869768 5.857785 5.795261 42 H 4.299121 5.240870 5.257940 4.248734 2.947538 43 H 4.684613 5.885937 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092757 4.721745 3.032155 2.508934 1.400089 27 C 7.277182 5.973751 4.413338 3.780067 2.421859 28 C 7.448059 6.309129 5.212713 4.271646 2.796001 29 C 6.485983 5.518662 4.950501 3.764364 2.421356 30 C 5.126646 4.133745 3.767912 2.485200 1.399609 31 C 8.826253 7.727456 6.624511 5.707398 4.231768 32 H 6.316479 7.332818 9.050960 9.468566 10.898725 33 H 5.016049 6.466418 8.799974 8.614028 9.790199 34 H 2.971211 3.096393 4.332389 4.714752 6.047624 35 H 4.850397 5.234667 6.645134 6.196286 6.860751 36 H 1.085227 2.126333 4.476437 3.904943 4.939080 37 H 4.931833 3.482611 1.080050 2.210053 2.943449 38 H 6.288677 4.841542 2.741227 2.737983 2.161548 39 H 8.219742 6.866712 5.076362 4.654756 3.404988 40 H 6.946442 6.154466 5.889948 4.632262 3.404487 41 H 4.473652 3.736783 4.030948 2.675085 2.145756 42 H 2.759265 4.155369 6.491050 6.216740 7.364355 43 H 3.070925 4.102891 6.084190 6.130027 7.410168 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925187 13.244527 13.626103 12.746478 11.371690 33 H 11.060849 12.184973 12.180626 11.044751 9.796987 34 H 7.017625 8.281352 8.690366 7.937564 6.609344 35 H 8.038235 8.858724 8.655789 7.581717 6.610501 36 H 6.244448 7.311355 7.309763 6.235531 4.948757 37 H 2.926240 4.256595 5.285911 5.303282 4.303233 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405001 3.871143 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609018 9.726994 9.768405 8.695799 7.430432 43 H 8.481477 9.702589 9.978564 9.090956 7.778199 31 32 33 34 35 31 C 0.000000 32 H 15.036655 0.000000 33 H 13.469528 4.163366 0.000000 34 H 10.079685 5.524251 6.068536 0.000000 35 H 9.762645 8.060110 7.049507 4.189892 0.000000 36 H 8.627190 6.889808 4.887918 3.980460 5.092427 37 H 6.626445 9.743840 9.777980 5.032208 7.444354 38 H 4.584407 11.783613 11.266189 6.953031 8.479471 39 H 2.673774 14.058535 13.157749 9.085256 9.811639 40 H 2.675435 13.216637 11.232024 8.522268 7.679868 41 H 4.599264 10.741102 8.923799 6.170449 5.859663 42 H 11.075181 5.193274 2.573656 4.776636 6.230785 43 H 11.339734 4.807812 3.535399 4.762999 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585207 2.284113 0.000000 39 H 8.302912 4.712429 2.456400 0.000000 40 H 6.564855 6.320951 4.954605 4.299223 0.000000 41 H 4.165128 4.771861 4.293353 4.954500 2.479074 42 H 2.498141 7.499388 8.825799 10.684647 8.971273 43 H 3.209685 6.966422 8.491378 10.557106 9.544201 41 42 43 41 H 0.000000 42 H 6.631360 0.000000 43 H 7.174279 1.778603 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): 0.3240878 0.0641934 0.0618321 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 2862.2134589642 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 = 2862.1793667400 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000026 0.000015 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3241. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1800 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3241. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1855 688. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001249 -0.000000259 0.000000155 2 9 -0.000000189 -0.000001771 0.000000075 3 9 -0.000001257 0.000000715 -0.000000105 4 8 0.000000954 0.000000391 0.000000066 5 1 0.000001071 0.000000489 0.000000064 6 7 -0.000000032 0.000001397 -0.000000040 7 7 0.000000738 0.000001068 0.000000083 8 7 0.000000180 0.000001244 -0.000000097 9 7 -0.000000020 0.000000036 -0.000000062 10 7 -0.000000865 -0.000001006 -0.000000061 11 6 0.000000566 0.000001028 0.000000025 12 6 -0.000000119 0.000001462 0.000000085 13 6 0.000000214 0.000001342 -0.000000038 14 6 0.000000337 0.000000545 -0.000000068 15 6 -0.000000093 0.000000174 0.000000046 16 6 -0.000000090 -0.000000674 -0.000000045 17 6 -0.000000675 -0.000001103 -0.000000051 18 6 -0.000001084 -0.000000992 -0.000000058 19 6 -0.000001321 -0.000000531 -0.000000048 20 6 -0.000000922 0.000000419 -0.000000205 21 6 0.000000023 0.000000457 0.000000046 22 6 0.000000350 0.000000082 0.000000032 23 6 0.000001167 -0.000000515 0.000000110 24 6 0.000000425 -0.000000374 0.000000006 25 6 0.000000227 -0.000000458 0.000000034 26 6 0.000000617 -0.000000713 0.000000111 27 6 0.000000367 -0.000000743 0.000000056 28 6 -0.000000362 -0.000000774 0.000000014 29 6 -0.000000821 -0.000000596 0.000000055 30 6 -0.000000475 -0.000000399 -0.000000024 31 6 -0.000000550 -0.000000999 -0.000000113 32 1 0.000000906 0.000000826 0.000000012 33 1 -0.000000659 0.000001797 -0.000000102 34 1 0.000000511 -0.000000870 0.000000064 35 1 -0.000001535 -0.000001406 -0.000000034 36 1 -0.000000365 0.000000803 -0.000000047 37 1 0.000001517 -0.000000796 0.000000132 38 1 0.000001171 -0.000000820 0.000000090 39 1 0.000000689 -0.000001042 0.000000051 40 1 -0.000001307 -0.000000456 -0.000000096 41 1 -0.000000801 -0.000000200 -0.000000072 42 1 -0.000000324 0.000001548 -0.000000058 43 1 0.000000588 0.000001675 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001797 RMS 0.000000701 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 0.000000070 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 26 76 116 DE= -2.27D-12 DEPred=-5.43D-12 R= 4.19D-01 Trust test= 4.19D-01 RLast= 5.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00134 0.00213 0.00358 0.00626 0.00883 Eigenvalues --- 0.01311 0.01554 0.01616 0.01690 0.01820 Eigenvalues --- 0.01909 0.01949 0.01977 0.02014 0.02104 Eigenvalues --- 0.02128 0.02152 0.02156 0.02173 0.02201 Eigenvalues --- 0.02206 0.02223 0.02253 0.02277 0.02381 Eigenvalues --- 0.02468 0.02532 0.02586 0.02614 0.02898 Eigenvalues --- 0.03128 0.03694 0.04408 0.04956 0.05431 Eigenvalues --- 0.05785 0.05862 0.06449 0.06924 0.07429 Eigenvalues --- 0.07614 0.08025 0.09287 0.10662 0.12206 Eigenvalues --- 0.13169 0.14693 0.15695 0.15816 0.15921 Eigenvalues --- 0.15984 0.15999 0.16006 0.16014 0.16150 Eigenvalues --- 0.16389 0.17360 0.18637 0.19985 0.21069 Eigenvalues --- 0.22003 0.22555 0.22861 0.22975 0.23848 Eigenvalues --- 0.24067 0.24460 0.24643 0.24890 0.25005 Eigenvalues --- 0.25733 0.25905 0.26008 0.26709 0.28092 Eigenvalues --- 0.29305 0.29960 0.30833 0.31264 0.32533 Eigenvalues --- 0.33184 0.33614 0.34368 0.34694 0.34957 Eigenvalues --- 0.35005 0.35196 0.35265 0.35332 0.35415 Eigenvalues --- 0.35431 0.35512 0.35615 0.35854 0.35971 Eigenvalues --- 0.36044 0.36439 0.36708 0.40262 0.42276 Eigenvalues --- 0.42513 0.43031 0.44425 0.45850 0.46556 Eigenvalues --- 0.46565 0.47795 0.48165 0.49276 0.50113 Eigenvalues --- 0.50723 0.50924 0.52116 0.52903 0.53878 Eigenvalues --- 0.54163 0.56987 0.57758 0.58684 0.60810 Eigenvalues --- 0.64530 0.68598 1.28517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.14973882D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24060 0.75940 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 -0.00000 -0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 -0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 -0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 0.00000 -0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 0.00000 0.00000 -0.00000 0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 -0.00000 0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 -0.00000 0.00000 -0.00000 2.45874 R14 2.60146 0.00000 0.00000 -0.00000 0.00000 2.60146 R15 2.19126 0.00000 -0.00000 0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 -0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86810 -0.00000 -0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.95666 0.00000 -0.00000 -0.00000 -0.00000 2.95666 R22 2.78150 0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80237 0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 -0.00000 -0.00000 0.00000 -0.00000 2.98858 R26 2.54340 0.00000 -0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 -0.00000 0.00000 2.04470 R28 2.74416 0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54469 -0.00000 -0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 1.79354 A4 1.79261 0.00000 0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 0.00000 0.00000 -0.00000 0.00000 2.09514 A7 2.27901 -0.00000 -0.00000 0.00000 -0.00000 2.27901 A8 1.95045 -0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 -0.00000 -0.00000 0.00000 -0.00000 2.00206 A10 2.15754 0.00000 0.00000 -0.00000 0.00000 2.15754 A11 2.12359 0.00000 0.00000 -0.00000 0.00000 2.12359 A12 1.92772 -0.00000 -0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 -0.00000 -0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 -0.00000 -0.00000 -0.00000 -0.00000 1.88721 A17 1.90441 0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 -0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A20 1.90840 -0.00000 0.00000 -0.00000 0.00000 1.90840 A21 1.97400 -0.00000 -0.00000 0.00000 0.00000 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-0.00000 0.00100 D110 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 -0.00000 -0.00000 -0.00000 0.00191 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 0.000014 0.000004 NO Predicted change in Energy=-1.950992D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675975 5.266851 7.282243 2 9 0 -1.112110 8.030619 3.892241 3 9 0 3.895928 9.709995 3.958761 4 8 0 3.114754 5.646229 4.846704 5 1 0 3.306540 5.419899 3.914984 6 7 0 5.274090 7.430747 0.934986 7 7 0 4.410490 6.014526 2.459420 8 7 0 4.980438 7.078952 3.073780 9 7 0 2.050524 7.512674 8.466842 10 7 0 -0.484185 9.387389 15.401899 11 6 0 4.610225 6.276190 1.179758 12 6 0 5.484038 7.909616 2.148423 13 6 0 4.949459 7.185145 4.522136 14 6 0 3.544685 6.939804 5.041683 15 6 0 2.434319 8.036708 4.932853 16 6 0 1.071794 7.565204 4.585926 17 6 0 0.122051 8.444062 4.215700 18 6 0 0.362450 9.864353 4.399322 19 6 0 1.650037 10.255205 4.347625 20 6 0 2.671535 9.404772 4.441693 21 6 0 3.085509 7.562553 6.293822 22 6 0 2.306320 6.890287 7.353251 23 6 0 1.026411 5.483205 8.854807 24 6 0 1.324888 6.728190 9.334692 25 6 0 0.937755 7.281966 10.646720 26 6 0 0.400398 6.469925 11.652744 27 6 0 0.030964 7.006650 12.875472 28 6 0 0.201106 8.375255 13.112423 29 6 0 0.743908 9.195430 12.117788 30 6 0 1.108001 8.648378 10.897401 31 6 0 -0.177930 8.935557 14.378843 32 1 0 4.264319 5.609184 0.403774 33 1 0 5.980240 8.834818 2.399899 34 1 0 0.846365 6.508845 4.649430 35 1 0 -0.458748 10.489145 4.744752 36 1 0 3.720718 8.340007 6.705881 37 1 0 0.459394 4.694671 9.327261 38 1 0 0.277594 5.404643 11.490603 39 1 0 -0.383042 6.371215 13.650047 40 1 0 0.876369 10.255205 12.304010 41 1 0 1.529293 9.276666 10.121818 42 1 0 5.323227 8.167797 4.797213 43 1 0 5.598907 6.417463 4.951371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186901 0.000000 3 F 5.976224 5.282534 0.000000 4 O 2.854095 4.945978 4.232361 0.000000 5 H 3.744409 5.132334 4.330615 0.977809 0.000000 6 N 7.610292 7.063197 4.029580 4.811318 4.098189 7 N 5.594302 6.051175 4.021105 2.741113 1.921185 8 N 5.649279 6.220506 2.980225 2.945630 2.502402 9 N 2.566571 5.585472 5.343832 4.209703 5.164949 10 N 9.358095 11.606349 12.257034 11.762686 12.730271 11 C 6.846087 6.571203 4.474829 4.009960 3.148697 12 C 6.916766 6.823834 3.006789 4.244661 3.749790 13 C 4.691880 6.152578 2.793240 2.416558 2.486747 14 C 3.363177 4.919028 2.995005 1.377024 1.906902 15 C 3.710367 3.695953 2.425912 2.486927 2.940156 16 C 3.594104 2.338214 3.601278 2.814988 3.169636 17 C 4.681137 1.341161 3.988829 4.145155 4.401928 18 C 5.583333 2.407080 3.564180 5.056471 5.353076 19 C 5.787602 3.575697 2.343607 4.861804 5.129461 20 C 5.116860 4.062777 1.351119 3.806196 4.069382 21 C 2.869497 4.858670 3.274263 2.401521 3.209158 22 C 1.742964 4.996460 4.690434 2.912735 3.870939 23 C 1.715139 5.974081 7.076097 4.522459 5.441034 24 C 2.543880 6.103732 6.663486 4.951393 5.917077 25 C 3.990660 7.098268 7.705512 6.407429 7.375277 26 C 4.709115 8.059085 9.050645 7.373492 8.331936 27 C 6.084174 9.113373 10.087307 8.707561 9.671480 28 C 6.769669 9.319606 9.961063 9.179272 10.147450 29 C 6.299602 8.512415 8.761834 8.431275 9.386571 30 C 4.982638 7.374468 7.552767 7.046338 8.000674 31 C 8.201104 10.566950 11.214909 10.607692 11.575567 32 H 7.357312 6.851185 5.439696 4.589390 3.644415 33 H 7.422558 7.292136 2.745968 4.936089 4.594108 34 H 3.026963 2.593214 4.474843 2.434874 2.788849 35 H 6.186134 2.682909 4.493112 6.019481 6.368922 36 H 3.735968 5.600761 3.074775 3.328689 4.060502 37 H 2.447358 6.567923 8.110736 5.294505 6.158323 38 H 4.436750 8.158562 9.399842 7.228362 8.158722 39 H 6.782928 9.924714 11.107568 9.500475 10.454161 40 H 7.123285 8.925283 8.891466 9.047897 9.983069 41 H 4.915620 6.880208 6.616042 6.597014 7.520509 42 H 5.281411 6.500104 2.262424 3.352329 3.520838 43 H 4.705982 6.982963 3.837470 2.603224 2.706321 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193104 6.625934 6.152856 0.000000 10 N 15.693239 14.242254 13.681137 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821928 15.424068 12 C 1.321297 2.200134 1.341604 7.202013 14.610206 13 C 3.610174 2.432207 1.452574 4.906303 12.358949 14 C 4.482948 2.876428 2.439957 3.780531 11.382291 15 C 4.941096 3.756640 3.294871 3.593186 10.951846 16 C 5.568369 4.251296 4.219067 4.002772 11.078209 17 C 6.191397 5.232387 5.174112 4.760116 11.242262 18 C 6.484463 5.913629 5.553497 4.992465 11.045406 19 C 5.723410 5.400812 4.775231 4.964858 11.291811 20 C 4.792397 4.295013 3.551290 4.490826 11.405480 21 C 5.790025 4.342188 3.767399 2.407426 9.951372 22 C 7.091818 5.398525 5.049790 1.301108 8.877114 23 C 9.195611 7.255017 7.183384 2.306094 7.771034 24 C 9.308321 7.569651 7.258450 1.376635 6.866956 25 C 10.636904 8.983216 8.586846 2.458322 5.391330 26 C 11.812976 10.040191 9.744040 3.736337 4.832209 27 C 13.047814 11.342782 10.980696 4.875520 3.509434 28 C 13.225628 11.695231 11.193604 5.074033 2.595330 29 C 12.193921 10.809535 10.208905 4.227093 3.511473 30 C 10.866859 9.436266 8.869493 2.843552 4.834429 31 C 14.585139 13.101858 12.564243 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575385 16.179211 33 H 2.148496 3.228266 2.129973 7.348370 14.530868 34 H 5.852499 4.212301 4.460746 4.126780 11.210351 35 H 7.532167 6.996744 6.633725 5.386073 10.713977 36 H 6.045077 4.890406 4.045901 2.564179 9.715912 37 H 10.054735 8.032460 8.076550 3.348605 7.733897 38 H 11.852895 9.950630 9.785855 4.090257 5.633898 39 H 13.957025 12.179299 11.879615 5.838732 3.489487 40 H 12.512882 11.286687 10.589103 4.860450 3.493012 41 H 10.091026 8.812218 8.149552 2.474327 5.652045 42 H 3.932233 3.306802 2.067198 4.960438 12.152070 43 H 4.154949 2.790073 2.084566 5.113614 12.451426 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060815 3.615601 1.517732 0.000000 15 C 4.681850 4.131584 2.686965 1.564595 0.000000 16 C 5.077798 5.052518 3.896769 2.591145 1.482953 17 C 5.836122 5.771496 4.998265 3.828769 2.454961 18 C 6.425270 5.926060 5.313557 4.369466 2.813819 19 C 5.884782 5.003782 4.510201 3.881146 2.424731 20 C 4.918005 3.924889 3.181534 2.682993 1.472790 21 C 5.489366 4.801846 2.599157 1.471908 1.581489 22 C 6.617939 6.182811 3.884371 2.622852 2.681229 23 C 8.507581 8.410320 6.087606 4.796176 4.887157 24 C 8.803448 8.386701 6.042104 4.837583 4.724324 25 C 10.204019 9.658348 7.322136 6.191091 5.954630 26 C 11.289093 10.874200 8.488290 7.335766 7.193649 27 C 12.581452 12.067350 9.695446 8.585975 8.361957 28 C 12.893212 12.179305 9.887176 8.853073 8.485707 29 C 11.962896 11.113522 8.911893 7.937473 7.471507 30 C 10.598369 9.810202 7.585634 6.568568 6.140772 31 C 14.290365 13.516420 11.247611 10.248096 9.841672 32 H 1.080138 3.134247 4.462508 4.878383 5.454753 33 H 3.148375 1.079562 2.878858 4.062269 4.430169 34 H 5.124392 5.452082 4.160405 2.760529 2.221777 35 H 7.493508 6.979369 6.341505 5.358495 3.797324 36 H 5.965618 4.905604 2.759031 2.181997 2.211434 37 H 9.279677 9.333736 7.032238 5.738103 5.863477 38 H 11.218057 10.984455 8.576481 7.390478 7.388052 39 H 13.433163 13.002948 10.602680 9.479150 9.311330 40 H 12.390449 11.395979 9.304455 8.417434 7.853845 41 H 9.922471 9.004657 6.886831 5.943947 5.411277 42 H 4.143975 2.666197 1.086726 2.175073 2.895060 43 H 3.901604 3.177456 1.093325 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640448 3.725283 4.037630 3.619204 2.644906 22 C 3.104458 4.126679 4.620540 4.559295 3.864348 23 C 4.749750 5.577263 6.283840 6.593601 6.128678 24 C 4.828605 5.531285 5.926186 6.116894 5.737507 25 C 6.068889 6.585884 6.784518 7.001864 6.783411 26 C 7.182641 7.699632 8.008478 8.321942 8.109911 27 C 8.373284 8.778731 8.951060 9.268154 9.157086 28 C 8.609032 8.897341 8.840904 9.080490 9.074386 29 C 7.713242 7.962051 7.756783 7.894278 7.917197 30 C 6.403850 6.757142 6.652779 6.765742 6.685277 31 C 9.966991 10.179442 10.037207 10.281453 10.348264 32 H 5.613254 6.302832 7.021071 6.631284 5.766129 33 H 5.521185 6.145584 6.051214 4.955986 3.929542 34 H 1.082010 2.111355 3.399436 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480134 4.377470 4.349921 3.676558 2.713127 37 H 5.576312 6.348212 7.142800 7.558700 7.137744 38 H 7.278279 7.885840 8.377498 8.742636 8.450983 39 H 9.257454 9.672576 9.916335 10.283669 10.164974 40 H 8.175764 8.322860 7.931013 7.993912 8.109370 41 H 5.812444 6.128278 5.869741 5.857766 5.795252 42 H 4.299122 5.240870 5.257939 4.248733 2.947537 43 H 4.684614 5.885938 6.293352 5.539525 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032155 2.508934 1.400089 27 C 7.277183 5.973751 4.413338 3.780067 2.421859 28 C 7.448059 6.309129 5.212713 4.271646 2.796002 29 C 6.485982 5.518661 4.950502 3.764364 2.421356 30 C 5.126645 4.133744 3.767912 2.485200 1.399609 31 C 8.826253 7.727456 6.624511 5.707398 4.231768 32 H 6.316479 7.332818 9.050960 9.468565 10.898723 33 H 5.016051 6.466420 8.799976 8.614031 9.790203 34 H 2.971210 3.096388 4.332384 4.714740 6.047608 35 H 4.850393 5.234658 6.645125 6.196264 6.860718 36 H 1.085227 2.126334 4.476437 3.904946 4.939084 37 H 4.931833 3.482611 1.080050 2.210053 2.943449 38 H 6.288680 4.841543 2.741226 2.737983 2.161548 39 H 8.219744 6.866713 5.076362 4.654756 3.404988 40 H 6.946440 6.154465 5.889949 4.632262 3.404487 41 H 4.473650 3.736781 4.030949 2.675085 2.145756 42 H 2.759264 4.155369 6.491050 6.216743 7.364360 43 H 3.070924 4.102892 6.084190 6.130032 7.410176 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925187 13.244525 13.626100 12.746473 11.371686 33 H 11.060855 12.184979 12.180631 11.044754 9.796990 34 H 7.017607 8.281332 8.690345 7.937545 6.609326 35 H 8.038198 8.858679 8.655741 7.581671 6.610463 36 H 6.244453 7.311359 7.309767 6.235534 4.948759 37 H 2.926239 4.256595 5.285912 5.303284 4.303234 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609026 9.727002 9.768412 8.695804 7.430436 43 H 8.481489 9.702603 9.978576 9.090965 7.778206 31 32 33 34 35 31 C 0.000000 32 H 15.036652 0.000000 33 H 13.469533 4.163366 0.000000 34 H 10.079663 5.524255 6.068543 0.000000 35 H 9.762592 8.060116 7.049518 4.189892 0.000000 36 H 8.627195 6.889807 4.887920 3.980459 5.092422 37 H 6.626445 9.743839 9.777981 5.032204 7.444347 38 H 4.584407 11.783615 11.266196 6.953014 8.479438 39 H 2.673774 14.058535 13.157756 9.085235 9.811594 40 H 2.675435 13.216630 11.232026 8.522248 7.679821 41 H 4.599264 10.741097 8.923799 6.170434 5.859629 42 H 11.075189 5.193274 2.573655 4.776636 6.230782 43 H 11.339748 4.807814 3.535396 4.763000 7.301812 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585212 2.284110 0.000000 39 H 8.302917 4.712428 2.456400 0.000000 40 H 6.564857 6.320952 4.954605 4.299223 0.000000 41 H 4.165129 4.771864 4.293353 4.954500 2.479074 42 H 2.498140 7.499387 8.825808 10.684656 8.971277 43 H 3.209684 6.966421 8.491391 10.557122 9.544209 41 42 43 41 H 0.000000 42 H 6.631361 0.000000 43 H 7.174282 1.778603 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): 0.3240884 0.0641935 0.0618321 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 2862.2139867402 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 = 2862.1798945045 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000019 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1742. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2451 1714. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1742. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2441 2221. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001149 -0.000000184 0.000000068 2 9 -0.000000292 -0.000001813 -0.000000033 3 9 -0.000001165 0.000000796 -0.000000024 4 8 0.000000974 0.000000420 0.000000076 5 1 0.000001088 0.000000454 0.000000061 6 7 -0.000000014 0.000001365 -0.000000012 7 7 0.000000794 0.000000963 0.000000003 8 7 0.000000189 0.000001332 0.000000015 9 7 0.000000149 -0.000000056 0.000000009 10 7 -0.000000762 -0.000001071 -0.000000037 11 6 0.000000662 0.000001005 0.000000015 12 6 -0.000000233 0.000001524 -0.000000075 13 6 0.000000163 0.000001349 0.000000000 14 6 0.000000288 0.000000619 0.000000050 15 6 -0.000000288 0.000000144 -0.000000024 16 6 -0.000000014 -0.000000625 0.000000059 17 6 -0.000000403 -0.000001148 0.000000013 18 6 -0.000001232 -0.000001068 -0.000000121 19 6 -0.000001330 -0.000000344 -0.000000113 20 6 -0.000000924 0.000000108 -0.000000063 21 6 0.000000013 0.000000448 0.000000011 22 6 0.000000354 0.000000111 -0.000000009 23 6 0.000001071 -0.000000491 0.000000079 24 6 0.000000461 -0.000000338 0.000000060 25 6 0.000000185 -0.000000482 0.000000032 26 6 0.000000647 -0.000000710 0.000000033 27 6 0.000000399 -0.000000909 0.000000059 28 6 -0.000000297 -0.000000811 -0.000000042 29 6 -0.000000749 -0.000000503 -0.000000093 30 6 -0.000000533 -0.000000418 -0.000000055 31 6 -0.000000680 -0.000000850 0.000000078 32 1 0.000000957 0.000000818 0.000000044 33 1 -0.000000706 0.000001797 -0.000000086 34 1 0.000000523 -0.000000755 0.000000053 35 1 -0.000001527 -0.000001393 -0.000000107 36 1 -0.000000407 0.000000781 -0.000000056 37 1 0.000001493 -0.000000787 0.000000131 38 1 0.000001182 -0.000000803 0.000000109 39 1 0.000000728 -0.000001059 0.000000102 40 1 -0.000001313 -0.000000440 -0.000000077 41 1 -0.000000856 -0.000000194 -0.000000069 42 1 -0.000000324 0.000001538 -0.000000060 43 1 0.000000584 0.000001679 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001813 RMS 0.000000701 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 0.000000068 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 22 26 76 117 DE= -9.09D-13 DEPred=-1.95D-11 R= 4.66D-02 Trust test= 4.66D-02 RLast= 3.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00227 0.00286 0.00418 0.00464 0.00922 Eigenvalues --- 0.01316 0.01555 0.01586 0.01721 0.01820 Eigenvalues --- 0.01932 0.01966 0.01988 0.02016 0.02104 Eigenvalues --- 0.02122 0.02153 0.02163 0.02176 0.02201 Eigenvalues --- 0.02208 0.02229 0.02256 0.02292 0.02376 Eigenvalues --- 0.02439 0.02526 0.02580 0.02614 0.02794 Eigenvalues --- 0.03260 0.03969 0.04524 0.04964 0.05461 Eigenvalues --- 0.05794 0.06045 0.06530 0.06929 0.07545 Eigenvalues --- 0.07634 0.08063 0.09276 0.10717 0.12109 Eigenvalues --- 0.13181 0.14988 0.15715 0.15818 0.15922 Eigenvalues --- 0.15986 0.16000 0.16006 0.16018 0.16152 Eigenvalues --- 0.16443 0.17321 0.18861 0.20256 0.20964 Eigenvalues --- 0.21995 0.22570 0.22890 0.23075 0.23766 Eigenvalues --- 0.24054 0.24463 0.24716 0.24845 0.25009 Eigenvalues --- 0.25603 0.25898 0.26147 0.26597 0.28132 Eigenvalues --- 0.29148 0.29995 0.30564 0.31248 0.32581 Eigenvalues --- 0.33265 0.33544 0.34399 0.34705 0.34920 Eigenvalues --- 0.35004 0.35209 0.35267 0.35342 0.35415 Eigenvalues --- 0.35430 0.35510 0.35619 0.35842 0.35999 Eigenvalues --- 0.36074 0.36465 0.36847 0.40353 0.42270 Eigenvalues --- 0.42527 0.42880 0.44465 0.45852 0.46580 Eigenvalues --- 0.46619 0.47829 0.48199 0.49384 0.50314 Eigenvalues --- 0.50699 0.50986 0.52128 0.52868 0.53876 Eigenvalues --- 0.54225 0.56981 0.57830 0.58652 0.60410 Eigenvalues --- 0.64536 0.68467 1.28525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.08159815D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26888919D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 -0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 -0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 -0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 -0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 -0.00000 0.00000 -0.00000 -0.00000 2.80237 R24 2.78317 -0.00000 0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 0.00000 0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 -0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 -0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54470 R30 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 -0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 -0.00000 0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 -0.00000 0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 0.00000 0.00000 0.00000 0.00000 1.55291 A2 1.86620 0.00000 0.00000 -0.00000 -0.00000 1.86620 A3 1.79354 0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 0.00000 0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 -0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00717 D96 3.13519 0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 0.00000 -0.00000 -0.00000 -0.01127 D101 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13370 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.778818D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675910 5.266875 7.282225 2 9 0 -1.112099 8.030597 3.892145 3 9 0 3.895932 9.710001 3.958784 4 8 0 3.114748 5.646232 4.846713 5 1 0 3.306543 5.419899 3.914995 6 7 0 5.274113 7.430748 0.935009 7 7 0 4.410507 6.014526 2.459439 8 7 0 4.980445 7.078955 3.073801 9 7 0 2.050507 7.512680 8.466845 10 7 0 -0.484105 9.387363 15.401945 11 6 0 4.610252 6.276189 1.179778 12 6 0 5.484047 7.909621 2.148448 13 6 0 4.949453 7.185150 4.522157 14 6 0 3.544675 6.939808 5.041690 15 6 0 2.434305 8.036710 4.932841 16 6 0 1.071790 7.565198 4.585888 17 6 0 0.122052 8.444049 4.215631 18 6 0 0.362441 9.864341 4.399246 19 6 0 1.650026 10.255201 4.347579 20 6 0 2.671526 9.404773 4.441680 21 6 0 3.085479 7.562563 6.293820 22 6 0 2.306285 6.890299 7.353246 23 6 0 1.026357 5.483226 8.854795 24 6 0 1.324862 6.728200 9.334691 25 6 0 0.937749 7.281969 10.646728 26 6 0 0.400410 6.469921 11.652757 27 6 0 0.030997 7.006640 12.875494 28 6 0 0.201143 8.375243 13.112450 29 6 0 0.743927 9.195425 12.117810 30 6 0 1.107999 8.648379 10.897414 31 6 0 -0.177870 8.935538 14.378881 32 1 0 4.264355 5.609180 0.403792 33 1 0 5.980243 8.834826 2.399926 34 1 0 0.846363 6.508838 4.649395 35 1 0 -0.458770 10.489133 4.744650 36 1 0 3.720681 8.340020 6.705883 37 1 0 0.459328 4.694698 9.327245 38 1 0 0.277606 5.404641 11.490611 39 1 0 -0.382995 6.371200 13.650074 40 1 0 0.876391 10.255199 12.304036 41 1 0 1.529277 9.276672 10.121827 42 1 0 5.323218 8.167802 4.797236 43 1 0 5.598897 6.417470 4.951399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186887 0.000000 3 F 5.976214 5.282538 0.000000 4 O 2.854101 4.945971 4.232362 0.000000 5 H 3.744412 5.132315 4.330620 0.977809 0.000000 6 N 7.610294 7.063156 4.029589 4.811318 4.098190 7 N 5.594307 6.051145 4.021114 2.741114 1.921187 8 N 5.649285 6.220482 2.980229 2.945630 2.502403 9 N 2.566571 5.585534 5.343822 4.209703 5.164949 10 N 9.358095 11.606494 12.257029 11.762684 12.730272 11 C 6.846090 6.571163 4.474840 4.009961 3.148698 12 C 6.916769 6.823801 3.006791 4.244661 3.749790 13 C 4.691891 6.152569 2.793236 2.416557 2.486747 14 C 3.363181 4.919025 2.995001 1.377024 1.906902 15 C 3.710358 3.695952 2.425911 2.486927 2.940155 16 C 3.594090 2.338214 3.601280 2.814985 3.169626 17 C 4.681123 1.341161 3.988831 4.145151 4.401914 18 C 5.583321 2.407080 3.564181 5.056468 5.353065 19 C 5.787591 3.575698 2.343607 4.861804 5.129456 20 C 5.116849 4.062777 1.351119 3.806196 4.069381 21 C 2.869497 4.858679 3.274251 2.401520 3.209156 22 C 1.742964 4.996484 4.690423 2.912735 3.870939 23 C 1.715139 5.974110 7.076087 4.522463 5.441037 24 C 2.543879 6.103795 6.663476 4.951394 5.917079 25 C 3.990660 7.098360 7.705504 6.407429 7.375278 26 C 4.709115 8.059187 9.050636 7.373489 8.331934 27 C 6.084174 9.113491 10.087299 8.707558 9.671479 28 C 6.769669 9.319732 9.961057 9.179271 10.147451 29 C 6.299601 8.512533 8.761828 8.431277 9.386574 30 C 4.982638 7.374570 7.552760 7.046340 8.000678 31 C 8.201104 10.567087 11.214904 10.607691 11.575567 32 H 7.357314 6.851140 5.439709 4.589391 3.644417 33 H 7.422561 7.292106 2.745964 4.936087 4.594108 34 H 3.026948 2.593212 4.474847 2.434870 2.788838 35 H 6.186124 2.682909 4.493112 6.019480 6.368912 36 H 3.735972 5.600770 3.074754 3.328688 4.060502 37 H 2.447358 6.567946 8.110726 5.294510 6.158328 38 H 4.436749 8.158653 9.399832 7.228356 8.158717 39 H 6.782928 9.924836 11.107560 9.500471 10.454158 40 H 7.123285 8.925405 8.891462 9.047900 9.983074 41 H 4.915620 6.880299 6.616036 6.597018 7.520515 42 H 5.281421 6.500101 2.262416 3.352328 3.520838 43 H 4.706002 6.982955 3.837465 2.603222 2.706320 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193101 6.625933 6.152851 0.000000 10 N 15.693236 14.242251 13.681125 7.618025 0.000000 11 C 1.354116 1.321324 2.090168 7.821928 15.424070 12 C 1.321297 2.200134 1.341604 7.202007 14.610193 13 C 3.610174 2.432207 1.452574 4.906295 12.358927 14 C 4.482947 2.876428 2.439956 3.780530 11.382288 15 C 4.941089 3.756637 3.294868 3.593201 10.951873 16 C 5.568350 4.251282 4.219055 4.002808 11.078275 17 C 6.191364 5.232364 5.174093 4.760169 11.242371 18 C 6.484431 5.913609 5.553480 4.992518 11.045521 19 C 5.723388 5.400800 4.775221 4.964893 11.291885 20 C 4.792387 4.295010 3.551285 4.490839 11.405513 21 C 5.790021 4.342188 3.767398 2.407425 9.951371 22 C 7.091816 5.398526 5.049789 1.301108 8.877114 23 C 9.195612 7.255021 7.183387 2.306094 7.771033 24 C 9.308320 7.569652 7.258447 1.376635 6.866956 25 C 10.636902 8.983216 8.586840 2.458322 5.391330 26 C 11.812971 10.040187 9.744030 3.736335 4.832209 27 C 13.047809 11.342778 10.980685 4.875519 3.509434 28 C 13.225626 11.695229 11.193595 5.074033 2.595330 29 C 12.193921 10.809536 10.208899 4.227095 3.511473 30 C 10.866859 9.436268 8.869489 2.843554 4.834429 31 C 14.585136 13.101855 12.564232 6.476292 1.159563 32 H 2.149398 2.100321 3.130810 8.575387 16.179219 33 H 2.148496 3.228267 2.129973 7.348361 14.530850 34 H 5.852483 4.212288 4.460736 4.126813 11.210414 35 H 7.532133 6.996724 6.633710 5.386138 10.714126 36 H 6.045073 4.890406 4.045899 2.564170 9.715897 37 H 10.054738 8.032467 8.076555 3.348605 7.733897 38 H 11.852887 9.950624 9.785843 4.090253 5.633898 39 H 13.957019 12.179293 11.879602 5.838729 3.489487 40 H 12.512883 11.286690 10.589099 4.860452 3.493012 41 H 10.091029 8.812223 8.149551 2.474331 5.652045 42 H 3.932233 3.306802 2.067198 4.960429 12.152044 43 H 4.154949 2.790072 2.084567 5.113602 12.451390 11 12 13 14 15 11 C 0.000000 12 C 2.090440 0.000000 13 C 3.480340 2.538729 0.000000 14 C 4.060815 3.615599 1.517732 0.000000 15 C 4.681844 4.131577 2.686966 1.564596 0.000000 16 C 5.077780 5.052500 3.896765 2.591144 1.482952 17 C 5.836091 5.771469 4.998259 3.828768 2.454960 18 C 6.425240 5.926034 5.313554 4.369467 2.813820 19 C 5.884763 5.003762 4.510200 3.881148 2.424732 20 C 4.917998 3.924878 3.181534 2.682993 1.472789 21 C 5.489364 4.801842 2.599159 1.471907 1.581488 22 C 6.617939 6.182808 3.884372 2.622852 2.681233 23 C 8.507584 8.410320 6.087609 4.796178 4.887158 24 C 8.803449 8.386696 6.042098 4.837582 4.724335 25 C 10.204020 9.658341 7.322125 6.191089 5.954647 26 C 11.289092 10.874189 8.488274 7.335761 7.193665 27 C 12.581451 12.067338 9.695428 8.585970 8.361978 28 C 12.893213 12.179295 9.887159 8.853070 8.485730 29 C 11.962899 11.113515 8.911880 7.937472 7.471531 30 C 10.598373 9.810197 7.585625 6.568569 6.140794 31 C 14.290366 13.516409 11.247591 10.248093 9.841697 32 H 1.080138 3.134246 4.462507 4.878382 5.454748 33 H 3.148374 1.079562 2.878858 4.062266 4.430161 34 H 5.124376 5.452068 4.160401 2.760528 2.221777 35 H 7.493476 6.979342 6.341505 5.358498 3.797325 36 H 5.965616 4.905600 2.759033 2.181996 2.211433 37 H 9.279682 9.333738 7.032243 5.738106 5.863476 38 H 11.218053 10.984443 8.576463 7.390471 7.388064 39 H 13.433161 13.002935 10.602659 9.479144 9.311350 40 H 12.390454 11.395973 9.304444 8.417435 7.853871 41 H 9.922477 9.004655 6.886826 5.943951 5.411299 42 H 4.143975 2.666196 1.086726 2.175073 2.895063 43 H 3.901603 3.177458 1.093324 2.121514 3.554846 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413311 1.452147 0.000000 19 C 2.761750 2.373265 1.346595 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640451 3.725291 4.037640 3.619210 2.644904 22 C 3.104471 4.126699 4.620560 4.559306 3.864349 23 C 4.749762 5.577283 6.283858 6.593611 6.128678 24 C 4.828637 5.531335 5.926234 6.116923 5.737517 25 C 6.068934 6.585955 6.784590 7.001909 6.783428 26 C 7.182688 7.699709 8.008555 8.321989 8.109929 27 C 8.373339 8.778820 8.951151 9.268212 9.157109 28 C 8.609092 8.897437 8.841004 9.080555 9.074413 29 C 7.713299 7.962144 7.756882 7.894342 7.917224 30 C 6.403901 6.757223 6.652864 6.765796 6.685300 31 C 9.967055 10.179547 10.037316 10.281524 10.348294 32 H 5.613235 6.302799 7.021039 6.631265 5.766122 33 H 5.521168 6.145559 6.051188 4.955965 3.929530 34 H 1.082010 2.111355 3.399435 3.843462 3.429402 35 H 3.304121 2.190795 1.088143 2.158567 3.326616 36 H 3.480137 4.377478 4.349932 3.676564 2.713123 37 H 5.576319 6.348227 7.142812 7.558705 7.137742 38 H 7.278320 7.885908 8.377565 8.742676 8.450996 39 H 9.257510 9.672667 9.916427 10.283727 10.164997 40 H 8.175823 8.322956 7.931117 7.993980 8.109400 41 H 5.812492 6.128353 5.869821 5.857819 5.795275 42 H 4.299121 5.240869 5.257942 4.248736 2.947539 43 H 4.684611 5.885933 6.293351 5.539527 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862025 3.587941 2.540542 1.475791 0.000000 26 C 6.092756 4.721744 3.032156 2.508934 1.400089 27 C 7.277180 5.973750 4.413338 3.780067 2.421859 28 C 7.448058 6.309129 5.212713 4.271646 2.796001 29 C 6.485983 5.518663 4.950501 3.764364 2.421356 30 C 5.126646 4.133746 3.767911 2.485200 1.399609 31 C 8.826252 7.727455 6.624511 5.707398 4.231768 32 H 6.316477 7.332818 9.050964 9.468568 10.898728 33 H 5.016046 6.466416 8.799974 8.614024 9.790192 34 H 2.971213 3.096401 4.332398 4.714772 6.047651 35 H 4.850407 5.234684 6.645149 6.196324 6.860809 36 H 1.085227 2.126332 4.476436 3.904939 4.939074 37 H 4.931834 3.482611 1.080050 2.210053 2.943449 38 H 6.288674 4.841540 2.741228 2.737983 2.161548 39 H 8.219740 6.866711 5.076363 4.654756 3.404988 40 H 6.946442 6.154467 5.889947 4.632262 3.404487 41 H 4.473654 3.736784 4.030947 2.675085 2.145756 42 H 2.759266 4.155369 6.491051 6.216736 7.364346 43 H 3.070928 4.102893 6.084195 6.130023 7.410158 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925190 13.244530 13.626107 12.746481 11.371693 33 H 11.060840 12.184963 12.180615 11.044741 9.796980 34 H 7.017654 8.281385 8.690402 7.937598 6.609374 35 H 8.038296 8.858796 8.655871 7.581798 6.610570 36 H 6.244441 7.311346 7.309754 6.235523 4.948750 37 H 2.926243 4.256597 5.285911 5.303281 4.303231 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405000 3.871143 40 H 3.870277 3.405054 2.154930 1.084134 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609007 9.726981 9.768391 8.695787 7.430423 43 H 8.481464 9.702573 9.978547 9.090942 7.778188 31 32 33 34 35 31 C 0.000000 32 H 15.036659 0.000000 33 H 13.469516 4.163365 0.000000 34 H 10.079723 5.524237 6.068529 0.000000 35 H 9.762734 8.060080 7.049492 4.189892 0.000000 36 H 8.627181 6.889805 4.887915 3.980462 5.092439 37 H 6.626445 9.743845 9.777981 5.032214 7.444364 38 H 4.584408 11.783614 11.266179 6.953055 8.479523 39 H 2.673774 14.058538 13.157738 9.085289 9.811712 40 H 2.675435 13.216641 11.232015 8.522303 7.679955 41 H 4.599264 10.741106 8.923793 6.170477 5.859730 42 H 11.075166 5.193273 2.573655 4.776636 6.230788 43 H 11.339715 4.807812 3.535399 4.762996 7.301816 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585200 2.284118 0.000000 39 H 8.302903 4.712432 2.456401 0.000000 40 H 6.564847 6.320949 4.954605 4.299223 0.000000 41 H 4.165123 4.771859 4.293353 4.954501 2.479074 42 H 2.498142 7.499390 8.825788 10.684632 8.971262 43 H 3.209690 6.966430 8.491364 10.557088 9.544187 41 42 43 41 H 0.000000 42 H 6.631353 0.000000 43 H 7.174272 1.778603 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): 0.3240868 0.0641933 0.0618321 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 2862.2128667005 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 = 2862.1787744847 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000044 0.000026 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2153. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1219 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2153. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2520 1762. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001275 -0.000000307 0.000000172 2 9 -0.000000198 -0.000001732 0.000000058 3 9 -0.000001106 0.000000861 -0.000000184 4 8 0.000000942 0.000000494 0.000000092 5 1 0.000001122 0.000000439 0.000000090 6 7 -0.000000284 0.000001479 0.000000013 7 7 0.000000910 0.000001031 -0.000000205 8 7 0.000000137 0.000001566 0.000000266 9 7 0.000000016 -0.000000016 -0.000000092 10 7 -0.000000869 -0.000001030 -0.000000097 11 6 0.000000571 0.000000736 -0.000000067 12 6 0.000000106 0.000001350 -0.000000010 13 6 0.000000169 0.000001389 -0.000000018 14 6 0.000000066 0.000000514 -0.000000051 15 6 0.000000082 0.000000129 -0.000000103 16 6 -0.000000133 -0.000000605 0.000000033 17 6 -0.000000559 -0.000001297 -0.000000003 18 6 -0.000001039 -0.000000876 -0.000000045 19 6 -0.000001430 -0.000000417 -0.000000073 20 6 -0.000001165 0.000000171 -0.000000059 21 6 0.000000035 0.000000397 0.000000027 22 6 0.000000353 0.000000227 0.000000037 23 6 0.000001153 -0.000000509 0.000000031 24 6 0.000000420 -0.000000364 0.000000088 25 6 0.000000229 -0.000000488 0.000000031 26 6 0.000000620 -0.000000696 0.000000036 27 6 0.000000372 -0.000000854 0.000000037 28 6 -0.000000359 -0.000000770 -0.000000063 29 6 -0.000000775 -0.000000543 -0.000000071 30 6 -0.000000462 -0.000000417 -0.000000003 31 6 -0.000000563 -0.000000931 0.000000104 32 1 0.000000920 0.000000832 0.000000003 33 1 -0.000000668 0.000001792 -0.000000066 34 1 0.000000534 -0.000000798 0.000000042 35 1 -0.000001536 -0.000001428 -0.000000078 36 1 -0.000000400 0.000000814 -0.000000022 37 1 0.000001508 -0.000000793 0.000000149 38 1 0.000001158 -0.000000814 0.000000109 39 1 0.000000681 -0.000001061 0.000000080 40 1 -0.000001306 -0.000000441 -0.000000081 41 1 -0.000000816 -0.000000197 -0.000000066 42 1 -0.000000306 0.000001505 -0.000000028 43 1 0.000000594 0.000001657 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001792 RMS 0.000000706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000065 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 22 26 76 118 DE= 4.55D-11 DEPred=-2.78D-11 R=-1.64D+00 Trust test=-1.64D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00211 0.00244 0.00330 0.00532 0.00928 Eigenvalues --- 0.01315 0.01553 0.01621 0.01695 0.01818 Eigenvalues --- 0.01914 0.01962 0.01998 0.02012 0.02104 Eigenvalues --- 0.02125 0.02153 0.02155 0.02177 0.02203 Eigenvalues --- 0.02209 0.02230 0.02252 0.02290 0.02381 Eigenvalues --- 0.02455 0.02528 0.02577 0.02615 0.02879 Eigenvalues --- 0.03180 0.03804 0.04308 0.04961 0.05473 Eigenvalues --- 0.05788 0.05989 0.06528 0.06912 0.07480 Eigenvalues --- 0.07511 0.08044 0.09277 0.10766 0.12236 Eigenvalues --- 0.13042 0.14909 0.15690 0.15814 0.15914 Eigenvalues --- 0.15981 0.15998 0.16006 0.16019 0.16153 Eigenvalues --- 0.16411 0.17377 0.18668 0.20234 0.21096 Eigenvalues --- 0.22001 0.22574 0.22859 0.23008 0.23854 Eigenvalues --- 0.24071 0.24489 0.24613 0.24908 0.25008 Eigenvalues --- 0.25888 0.25910 0.26049 0.26744 0.28085 Eigenvalues --- 0.29184 0.29981 0.30916 0.31300 0.32612 Eigenvalues --- 0.33207 0.33578 0.34384 0.34678 0.34911 Eigenvalues --- 0.35002 0.35199 0.35265 0.35331 0.35416 Eigenvalues --- 0.35429 0.35512 0.35618 0.35848 0.35967 Eigenvalues --- 0.36045 0.36441 0.36712 0.40070 0.42221 Eigenvalues --- 0.42527 0.43329 0.44569 0.45849 0.46549 Eigenvalues --- 0.46585 0.47857 0.48177 0.49225 0.50128 Eigenvalues --- 0.50754 0.50908 0.52152 0.52903 0.53906 Eigenvalues --- 0.54254 0.56957 0.57656 0.58615 0.60422 Eigenvalues --- 0.64557 0.68106 1.28500 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-6.42807124D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57553 0.42447 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29372 R2 3.24114 -0.00000 -0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 -0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 -0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 -0.00000 0.00000 0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 -0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 0.00000 2.86810 R19 2.05362 -0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 0.00000 -0.00000 -0.00000 -0.00000 2.95666 R22 2.78150 -0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80237 0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 -0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 -0.00000 -0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54470 -0.00000 -0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 0.00000 -0.00000 0.00000 0.00000 2.05629 R31 2.51805 -0.00000 -0.00000 -0.00000 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D92 -3.11945 -0.00000 -0.00000 0.00000 -0.00000 -3.11945 D93 3.13372 -0.00000 -0.00000 -0.00000 -0.00000 3.13372 D94 -0.00710 -0.00000 -0.00000 -0.00000 -0.00000 -0.00710 D95 -0.00717 -0.00000 -0.00000 -0.00000 -0.00000 -0.00717 D96 3.13519 0.00000 0.00000 -0.00000 0.00000 3.13519 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 -0.00000 -0.00000 0.00000 -0.00000 -3.13999 D99 3.12396 0.00000 0.00000 -0.00000 0.00000 3.12396 D100 -0.01127 0.00000 0.00000 -0.00000 0.00000 -0.01127 D101 -0.00155 -0.00000 -0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 -0.00000 -0.00000 -0.00000 -3.13956 D103 3.13370 0.00000 0.00000 -0.00000 0.00000 3.13370 D104 -0.00430 -0.00000 -0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 0.00000 0.00000 -0.00000 0.00000 0.00342 D106 -3.13986 -0.00000 -0.00000 -0.00000 -0.00000 -3.13986 D107 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D108 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 -0.00000 -0.00000 0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 -0.00000 0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.548727D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675938 5.266866 7.282232 2 9 0 -1.112105 8.030617 3.892189 3 9 0 3.895931 9.709998 3.958769 4 8 0 3.114746 5.646232 4.846708 5 1 0 3.306541 5.419899 3.914990 6 7 0 5.274104 7.430741 0.934999 7 7 0 4.410503 6.014520 2.459433 8 7 0 4.980443 7.078950 3.073793 9 7 0 2.050512 7.512679 8.466843 10 7 0 -0.484140 9.387370 15.401927 11 6 0 4.610244 6.276182 1.179771 12 6 0 5.484044 7.909614 2.148437 13 6 0 4.949455 7.185146 4.522149 14 6 0 3.544677 6.939808 5.041686 15 6 0 2.434311 8.036712 4.932845 16 6 0 1.071790 7.565206 4.585904 17 6 0 0.122051 8.444062 4.215662 18 6 0 0.362447 9.864353 4.399281 19 6 0 1.650034 10.255206 4.347599 20 6 0 2.671531 9.404775 4.441684 21 6 0 3.085491 7.562561 6.293820 22 6 0 2.306298 6.890296 7.353247 23 6 0 1.026381 5.483217 8.854800 24 6 0 1.324872 6.728197 9.334690 25 6 0 0.937751 7.281967 10.646724 26 6 0 0.400414 6.469920 11.652754 27 6 0 0.030992 7.006640 12.875488 28 6 0 0.201126 8.375246 13.112439 29 6 0 0.743909 9.195428 12.117798 30 6 0 1.107990 8.648380 10.897405 31 6 0 -0.177897 8.935543 14.378866 32 1 0 4.264344 5.609173 0.403787 33 1 0 5.980241 8.834819 2.399913 34 1 0 0.846361 6.508846 4.649409 35 1 0 -0.458756 10.489146 4.744698 36 1 0 3.720697 8.340016 6.705881 37 1 0 0.459358 4.694686 9.327251 38 1 0 0.277618 5.404638 11.490612 39 1 0 -0.382998 6.371200 13.650068 40 1 0 0.876364 10.255203 12.304020 41 1 0 1.529267 9.276673 10.121818 42 1 0 5.323222 8.167798 4.797226 43 1 0 5.598899 6.417465 4.951389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186896 0.000000 3 F 5.976220 5.282536 0.000000 4 O 2.854096 4.945975 4.232361 0.000000 5 H 3.744410 5.132329 4.330618 0.977809 0.000000 6 N 7.610290 7.063179 4.029585 4.811316 4.098187 7 N 5.594303 6.051168 4.021113 2.741114 1.921186 8 N 5.649280 6.220497 2.980229 2.945629 2.502401 9 N 2.566571 5.585504 5.343830 4.209702 5.164949 10 N 9.358095 11.606428 12.257038 11.762684 12.730271 11 C 6.846087 6.571190 4.474837 4.009960 3.148696 12 C 6.916765 6.823818 3.006790 4.244660 3.749788 13 C 4.691884 6.152575 2.793240 2.416558 2.486746 14 C 3.363178 4.919027 2.995003 1.377024 1.906902 15 C 3.710363 3.695953 2.425911 2.486927 2.940157 16 C 3.594099 2.338214 3.601279 2.814986 3.169634 17 C 4.681132 1.341161 3.988830 4.145153 4.401925 18 C 5.583328 2.407081 3.564181 5.056469 5.353074 19 C 5.787597 3.575697 2.343607 4.861803 5.129460 20 C 5.116856 4.062777 1.351119 3.806196 4.069383 21 C 2.869497 4.858674 3.274258 2.401521 3.209158 22 C 1.742964 4.996472 4.690431 2.912735 3.870939 23 C 1.715139 5.974100 7.076094 4.522460 5.441034 24 C 2.543879 6.103767 6.663484 4.951392 5.917077 25 C 3.990660 7.098318 7.705512 6.407428 7.375277 26 C 4.709115 8.059147 9.050644 7.373488 8.331933 27 C 6.084174 9.113443 10.087308 8.707557 9.671478 28 C 6.769669 9.319675 9.961066 9.179271 10.147450 29 C 6.299601 8.512474 8.761837 8.431276 9.386574 30 C 4.982638 7.374517 7.552769 7.046339 8.000677 31 C 8.201104 10.567025 11.214913 10.607690 11.575567 32 H 7.357312 6.851172 5.439706 4.589390 3.644415 33 H 7.422557 7.292119 2.745964 4.936087 4.594106 34 H 3.026958 2.593213 4.474845 2.434872 2.788846 35 H 6.186131 2.682910 4.493112 6.019480 6.368921 36 H 3.735970 5.600764 3.074766 3.328689 4.060502 37 H 2.447358 6.567939 8.110733 5.294506 6.158324 38 H 4.436749 8.158623 9.399840 7.228356 8.158717 39 H 6.782927 9.924789 11.107569 9.500470 10.454157 40 H 7.123285 8.925340 8.891471 9.047899 9.983073 41 H 4.915620 6.880245 6.616045 6.597017 7.520514 42 H 5.281415 6.500103 2.262421 3.352329 3.520837 43 H 4.705988 6.982960 3.837469 2.603223 2.706319 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193102 6.625935 6.152853 0.000000 10 N 15.693239 14.242254 13.681131 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821929 15.424071 12 C 1.321297 2.200134 1.341604 7.202010 14.610201 13 C 3.610174 2.432207 1.452574 4.906298 12.358937 14 C 4.482946 2.876429 2.439957 3.780530 11.382290 15 C 4.941093 3.756642 3.294871 3.593195 10.951863 16 C 5.568360 4.251295 4.219063 4.002791 11.078247 17 C 6.191383 5.232383 5.174106 4.760144 11.242323 18 C 6.484450 5.913626 5.553492 4.992493 11.045471 19 C 5.723402 5.400813 4.775229 4.964877 11.291855 20 C 4.792393 4.295017 3.551290 4.490834 11.405502 21 C 5.790023 4.342190 3.767399 2.407426 9.951372 22 C 7.091816 5.398526 5.049789 1.301108 8.877115 23 C 9.195610 7.255018 7.183384 2.306094 7.771033 24 C 9.308320 7.569651 7.258448 1.376635 6.866956 25 C 10.636903 8.983216 8.586843 2.458322 5.391330 26 C 11.812972 10.040187 9.744032 3.736335 4.832209 27 C 13.047810 11.342778 10.980688 4.875519 3.509434 28 C 13.225628 11.695231 11.193600 5.074033 2.595330 29 C 12.193924 10.809538 10.208905 4.227095 3.511473 30 C 10.866862 9.436270 8.869493 2.843554 4.834429 31 C 14.585139 13.101858 12.564238 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575387 16.179218 33 H 2.148496 3.228266 2.129973 7.348365 14.530860 34 H 5.852490 4.212299 4.460742 4.126798 11.210387 35 H 7.532153 6.996742 6.633721 5.386106 10.714060 36 H 6.045075 4.890408 4.045901 2.564174 9.715905 37 H 10.054734 8.032462 8.076551 3.348605 7.733896 38 H 11.852887 9.950623 9.785843 4.090253 5.633898 39 H 13.957020 12.179293 11.879604 5.838730 3.489487 40 H 12.512887 11.286693 10.589105 4.860452 3.493012 41 H 10.091031 8.812225 8.149556 2.474331 5.652045 42 H 3.932234 3.306802 2.067198 4.960433 12.152057 43 H 4.154950 2.790071 2.084566 5.113605 12.451403 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060815 3.615599 1.517732 0.000000 15 C 4.681850 4.131580 2.686966 1.564595 0.000000 16 C 5.077793 5.052509 3.896767 2.591145 1.482953 17 C 5.836113 5.771483 4.998263 3.828768 2.454961 18 C 6.425262 5.926049 5.313556 4.369466 2.813820 19 C 5.884778 5.003773 4.510201 3.881146 2.424731 20 C 4.918006 3.924884 3.181534 2.682993 1.472790 21 C 5.489366 4.801843 2.599158 1.471908 1.581489 22 C 6.617939 6.182809 3.884370 2.622851 2.681232 23 C 8.507581 8.410318 6.087605 4.796176 4.887159 24 C 8.803448 8.386697 6.042099 4.837582 4.724331 25 C 10.204020 9.658344 7.322129 6.191090 5.954641 26 C 11.289091 10.874192 8.488278 7.335762 7.193660 27 C 12.581451 12.067342 9.695433 8.585971 8.361971 28 C 12.893214 12.179301 9.887166 8.853071 8.485722 29 C 11.962901 11.113521 8.911888 7.937474 7.471522 30 C 10.598374 9.810202 7.585631 6.568570 6.140785 31 C 14.290367 13.516415 11.247599 10.248094 9.841688 32 H 1.080138 3.134247 4.462508 4.878383 5.454754 33 H 3.148375 1.079562 2.878858 4.062266 4.430163 34 H 5.124386 5.452074 4.160403 2.760529 2.221777 35 H 7.493500 6.979357 6.341505 5.358497 3.797324 36 H 5.965618 4.905602 2.759032 2.181997 2.211434 37 H 9.279678 9.333735 7.032238 5.738104 5.863479 38 H 11.218052 10.984444 8.576465 7.390472 7.388061 39 H 13.433160 13.002938 10.602663 9.479145 9.311344 40 H 12.390456 11.395981 9.304453 8.417437 7.853861 41 H 9.922478 9.004661 6.886833 5.943952 5.411289 42 H 4.143976 2.666197 1.086726 2.175073 2.895062 43 H 3.901603 3.177458 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442128 2.733845 2.354757 1.332495 0.000000 21 C 2.640449 3.725286 4.037634 3.619206 2.644905 22 C 3.104465 4.126690 4.620550 4.559301 3.864350 23 C 4.749759 5.577276 6.283853 6.593609 6.128680 24 C 4.828624 5.531313 5.926213 6.116911 5.737514 25 C 6.068915 6.585924 6.784559 7.001891 6.783423 26 C 7.182671 7.699679 8.008526 8.321973 8.109925 27 C 8.373318 8.778784 8.951115 9.268191 9.157103 28 C 8.609066 8.897395 8.840961 9.080529 9.074405 29 C 7.713272 7.962099 7.756834 7.894314 7.917214 30 C 6.403876 6.757182 6.652822 6.765771 6.685292 31 C 9.967028 10.179501 10.037269 10.281495 10.348285 32 H 5.613250 6.302824 7.021064 6.631282 5.766131 33 H 5.521174 6.145570 6.051199 4.955973 3.929534 34 H 1.082010 2.111355 3.399435 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377473 4.349925 3.676560 2.713125 37 H 5.576319 6.348223 7.142810 7.558705 7.137746 38 H 7.278307 7.885886 8.377543 8.742664 8.450994 39 H 9.257490 9.672634 9.916393 10.283708 10.164992 40 H 8.175793 8.322906 7.931064 7.993948 8.109389 41 H 5.812465 6.128309 5.869775 5.857791 5.795265 42 H 4.299122 5.240870 5.257941 4.248734 2.947538 43 H 4.684613 5.885937 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092756 4.721744 3.032155 2.508934 1.400089 27 C 7.277181 5.973750 4.413338 3.780066 2.421859 28 C 7.448059 6.309130 5.212712 4.271646 2.796001 29 C 6.485984 5.518663 4.950501 3.764364 2.421356 30 C 5.126647 4.133746 3.767911 2.485200 1.399609 31 C 8.826253 7.727456 6.624511 5.707398 4.231768 32 H 6.316479 7.332818 9.050961 9.468567 10.898726 33 H 5.016047 6.466417 8.799973 8.614027 9.790197 34 H 2.971212 3.096395 4.332394 4.714759 6.047633 35 H 4.850399 5.234671 6.645141 6.196297 6.860768 36 H 1.085227 2.126333 4.476436 3.904942 4.939079 37 H 4.931834 3.482612 1.080050 2.210053 2.943449 38 H 6.288675 4.841540 2.741228 2.737983 2.161548 39 H 8.219741 6.866711 5.076363 4.654755 3.404988 40 H 6.946443 6.154467 5.889947 4.632262 3.404487 41 H 4.473655 3.736784 4.030947 2.675085 2.145756 42 H 2.759266 4.155368 6.491049 6.216738 7.364352 43 H 3.070925 4.102890 6.084188 6.130023 7.410162 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925188 13.244528 13.626105 12.746480 11.371692 33 H 11.060845 12.184969 12.180624 11.044751 9.796987 34 H 7.017637 8.281365 8.690377 7.937572 6.609350 35 H 8.038258 8.858750 8.655813 7.581736 6.610516 36 H 6.244445 7.311351 7.309761 6.235531 4.948757 37 H 2.926241 4.256596 5.285910 5.303281 4.303231 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871143 40 H 3.870277 3.405054 2.154931 1.084135 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609012 9.726988 9.768401 8.695798 7.430432 43 H 8.481467 9.702579 9.978556 9.090953 7.778197 31 32 33 34 35 31 C 0.000000 32 H 15.036658 0.000000 33 H 13.469526 4.163366 0.000000 34 H 10.079697 5.524249 6.068534 0.000000 35 H 9.762671 8.060108 7.049503 4.189892 0.000000 36 H 8.627188 6.889808 4.887917 3.980461 5.092429 37 H 6.626444 9.743841 9.777979 5.032212 7.444360 38 H 4.584408 11.783612 11.266182 6.953043 8.479495 39 H 2.673774 14.058536 13.157744 9.085270 9.811668 40 H 2.675435 13.216640 11.232026 8.522275 7.679884 41 H 4.599264 10.741105 8.923801 6.170453 5.859671 42 H 11.075178 5.193274 2.573655 4.776636 6.230785 43 H 11.339726 4.807812 3.535400 4.762999 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585202 2.284117 0.000000 39 H 8.302907 4.712430 2.456401 0.000000 40 H 6.564856 6.320949 4.954605 4.299223 0.000000 41 H 4.165131 4.771860 4.293353 4.954501 2.479074 42 H 2.498141 7.499387 8.825791 10.684639 8.971274 43 H 3.209686 6.966421 8.491365 10.557094 9.544200 41 42 43 41 H 0.000000 42 H 6.631363 0.000000 43 H 7.174281 1.778603 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): 0.3240874 0.0641934 0.0618321 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 2862.2131698458 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 = 2862.1790776272 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000010 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2082 300. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1800 1307. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001145 -0.000000230 0.000000035 2 9 -0.000000294 -0.000001804 -0.000000022 3 9 -0.000001053 0.000000838 -0.000000082 4 8 0.000001024 0.000000374 0.000000055 5 1 0.000001077 0.000000503 0.000000132 6 7 0.000000014 0.000001434 -0.000000000 7 7 0.000000687 0.000000901 0.000000037 8 7 0.000000193 0.000001364 -0.000000047 9 7 0.000000157 -0.000000024 0.000000041 10 7 -0.000000811 -0.000001019 0.000000070 11 6 0.000000694 0.000001076 0.000000065 12 6 -0.000000170 0.000001482 -0.000000177 13 6 0.000000229 0.000001339 -0.000000005 14 6 0.000000179 0.000000524 0.000000005 15 6 -0.000000353 0.000000150 -0.000000039 16 6 0.000000016 -0.000000658 0.000000080 17 6 -0.000000331 -0.000001163 0.000000014 18 6 -0.000001339 -0.000001087 -0.000000098 19 6 -0.000001394 -0.000000167 -0.000000154 20 6 -0.000000963 -0.000000042 0.000000044 21 6 0.000000029 0.000000424 -0.000000016 22 6 0.000000329 0.000000103 0.000000033 23 6 0.000001072 -0.000000526 0.000000059 24 6 0.000000478 -0.000000312 0.000000044 25 6 0.000000191 -0.000000482 0.000000007 26 6 0.000000582 -0.000000747 0.000000086 27 6 0.000000352 -0.000000758 0.000000100 28 6 -0.000000354 -0.000000735 0.000000095 29 6 -0.000000777 -0.000000574 0.000000061 30 6 -0.000000486 -0.000000350 0.000000009 31 6 -0.000000524 -0.000001030 -0.000000354 32 1 0.000000945 0.000000839 0.000000088 33 1 -0.000000711 0.000001749 -0.000000084 34 1 0.000000545 -0.000000658 0.000000053 35 1 -0.000001494 -0.000001439 -0.000000125 36 1 -0.000000384 0.000000781 -0.000000050 37 1 0.000001497 -0.000000764 0.000000115 38 1 0.000001147 -0.000000776 0.000000094 39 1 0.000000711 -0.000001039 0.000000033 40 1 -0.000001276 -0.000000506 -0.000000098 41 1 -0.000000829 -0.000000215 -0.000000048 42 1 -0.000000323 0.000001531 -0.000000058 43 1 0.000000575 0.000001692 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001804 RMS 0.000000699 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 0.000000065 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 26 76 119 DE= -1.41D-11 DEPred=-1.55D-11 R= 9.10D-01 Trust test= 9.10D-01 RLast= 5.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00212 0.00289 0.00375 0.00639 0.00968 Eigenvalues --- 0.01322 0.01553 0.01624 0.01688 0.01817 Eigenvalues --- 0.01923 0.01959 0.02007 0.02023 0.02105 Eigenvalues --- 0.02127 0.02153 0.02155 0.02177 0.02202 Eigenvalues --- 0.02209 0.02231 0.02265 0.02292 0.02383 Eigenvalues --- 0.02456 0.02526 0.02577 0.02617 0.02865 Eigenvalues --- 0.03216 0.03783 0.04335 0.04952 0.05467 Eigenvalues --- 0.05769 0.05922 0.06545 0.06905 0.07310 Eigenvalues --- 0.07531 0.08041 0.09276 0.10815 0.12261 Eigenvalues --- 0.12990 0.14766 0.15684 0.15817 0.15913 Eigenvalues --- 0.15982 0.15998 0.16006 0.16019 0.16155 Eigenvalues --- 0.16398 0.17393 0.18506 0.20114 0.21128 Eigenvalues --- 0.22001 0.22551 0.22849 0.23009 0.23854 Eigenvalues --- 0.24037 0.24466 0.24613 0.24906 0.25009 Eigenvalues --- 0.25816 0.25888 0.26051 0.26796 0.28077 Eigenvalues --- 0.29189 0.29968 0.30965 0.31286 0.32623 Eigenvalues --- 0.33191 0.33589 0.34385 0.34667 0.34896 Eigenvalues --- 0.35003 0.35190 0.35266 0.35331 0.35416 Eigenvalues --- 0.35429 0.35512 0.35620 0.35848 0.35946 Eigenvalues --- 0.36038 0.36413 0.36714 0.40115 0.42211 Eigenvalues --- 0.42508 0.42835 0.44612 0.45850 0.46486 Eigenvalues --- 0.46581 0.47764 0.48159 0.49256 0.50056 Eigenvalues --- 0.50793 0.50948 0.52160 0.52900 0.53778 Eigenvalues --- 0.54227 0.56954 0.57640 0.58616 0.60362 Eigenvalues --- 0.64557 0.67771 1.28503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-9.20689314D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12030141D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 0.00000 0.00000 3.29372 R2 3.24114 0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 -0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 -0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 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2.58372 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 -0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 -0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 -0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86620 -0.00000 0.00000 -0.00000 -0.00000 1.86619 A3 1.79354 -0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 -0.00000 0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 -0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12358 A12 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 -0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 -0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90441 -0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 -0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 0.00000 0.00000 0.00000 0.00000 2.01215 A23 2.00480 0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11733 -0.00000 0.00000 -0.00000 -0.00000 2.11732 A25 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D59 -0.21402 -0.00000 0.00000 -0.00001 -0.00001 -0.21402 D60 -2.55878 -0.00000 0.00000 -0.00001 -0.00001 -2.55879 D61 2.28536 -0.00000 0.00000 0.00000 0.00000 2.28536 D62 -0.05940 -0.00000 0.00000 0.00000 0.00000 -0.05940 D63 3.13514 -0.00000 0.00000 -0.00000 -0.00000 3.13514 D64 -0.20060 -0.00000 0.00000 -0.00000 -0.00000 -0.20061 D65 -0.02372 -0.00000 0.00000 0.00000 0.00000 -0.02372 D66 2.92372 0.00000 0.00000 0.00000 0.00000 2.92372 D67 -2.82753 -0.00000 0.00000 -0.00000 -0.00000 -2.82753 D68 0.50822 0.00000 0.00000 -0.00000 -0.00000 0.50822 D69 0.50432 -0.00000 0.00000 -0.00000 -0.00000 0.50432 D70 -2.44311 -0.00000 0.00000 -0.00000 -0.00000 -2.44312 D71 -0.26954 0.00000 0.00000 0.00000 0.00000 -0.26953 D72 2.66466 0.00000 0.00000 0.00000 0.00000 2.66466 D73 2.75024 -0.00000 0.00000 0.00001 0.00001 2.75025 D74 -0.25929 -0.00000 0.00000 0.00000 0.00000 -0.25929 D75 -0.08368 -0.00000 0.00000 -0.00002 -0.00002 -0.08370 D76 3.04323 -0.00000 0.00000 -0.00002 -0.00002 3.04321 D77 1.24514 -0.00000 0.00000 -0.00002 -0.00002 1.24512 D78 -1.91114 -0.00000 0.00000 -0.00002 -0.00002 -1.91116 D79 -2.69730 -0.00000 0.00000 -0.00002 -0.00002 -2.69732 D80 0.42961 -0.00000 0.00000 -0.00002 -0.00002 0.42959 D81 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D82 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D83 -3.12008 -0.00000 0.00000 -0.00000 -0.00000 -3.12008 D84 0.01057 0.00000 0.00000 0.00000 0.00000 0.01057 D85 -2.95255 -0.00000 0.00000 -0.00002 -0.00002 -2.95257 D86 0.18977 -0.00000 0.00000 -0.00002 -0.00002 0.18975 D87 0.20044 -0.00000 0.00000 -0.00002 -0.00002 0.20042 D88 -2.94043 -0.00000 0.00000 -0.00002 -0.00002 -2.94045 D89 -3.13180 -0.00000 0.00000 -0.00000 -0.00000 -3.13180 D90 0.02286 -0.00000 0.00000 -0.00000 -0.00000 0.02285 D91 0.00907 -0.00000 0.00000 -0.00000 -0.00000 0.00907 D92 -3.11945 0.00000 0.00000 -0.00000 -0.00000 -3.11946 D93 3.13372 0.00000 0.00000 0.00000 0.00000 3.13372 D94 -0.00710 0.00000 0.00000 0.00000 0.00000 -0.00710 D95 -0.00717 0.00000 0.00000 0.00000 0.00000 -0.00717 D96 3.13519 -0.00000 0.00000 0.00000 0.00000 3.13519 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 0.00000 0.00000 3.12396 D100 -0.01127 -0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13370 -0.00000 0.00000 0.00000 0.00000 3.13370 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 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 0.000034 0.000004 NO Predicted change in Energy=-2.446136D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675905 5.266880 7.282225 2 9 0 -1.112100 8.030575 3.892120 3 9 0 3.895922 9.710005 3.958783 4 8 0 3.114751 5.646234 4.846719 5 1 0 3.306547 5.419900 3.915002 6 7 0 5.274124 7.430748 0.935015 7 7 0 4.410510 6.014531 2.459445 8 7 0 4.980447 7.078962 3.073807 9 7 0 2.050500 7.512685 8.466845 10 7 0 -0.484081 9.387354 15.401960 11 6 0 4.610261 6.276190 1.179784 12 6 0 5.484055 7.909624 2.148453 13 6 0 4.949451 7.185159 4.522163 14 6 0 3.544671 6.939813 5.041693 15 6 0 2.434298 8.036711 4.932837 16 6 0 1.071786 7.565191 4.585881 17 6 0 0.122047 8.444035 4.215611 18 6 0 0.362427 9.864330 4.399218 19 6 0 1.650012 10.255195 4.347557 20 6 0 2.671514 9.404773 4.441671 21 6 0 3.085470 7.562570 6.293819 22 6 0 2.306277 6.890305 7.353246 23 6 0 1.026354 5.483229 8.854795 24 6 0 1.324857 6.728204 9.334692 25 6 0 0.937748 7.281970 10.646731 26 6 0 0.400385 6.469926 11.652750 27 6 0 0.030979 7.006642 12.875491 28 6 0 0.201154 8.375240 13.112459 29 6 0 0.743962 9.195418 12.117829 30 6 0 1.108027 8.648375 10.897429 31 6 0 -0.177852 8.935532 14.378893 32 1 0 4.264367 5.609179 0.403799 33 1 0 5.980250 8.834828 2.399931 34 1 0 0.846364 6.508831 4.649393 35 1 0 -0.458789 10.489120 4.744610 36 1 0 3.720669 8.340031 6.705881 37 1 0 0.459328 4.694700 9.327245 38 1 0 0.277557 5.404650 11.490595 39 1 0 -0.383031 6.371205 13.650062 40 1 0 0.876449 10.255187 12.304064 41 1 0 1.529323 9.276665 10.121850 42 1 0 5.323211 8.167813 4.797241 43 1 0 5.598896 6.417482 4.951407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186886 0.000000 3 F 5.976212 5.282538 0.000000 4 O 2.854098 4.945968 4.232363 0.000000 5 H 3.744409 5.132308 4.330621 0.977808 0.000000 6 N 7.610295 7.063152 4.029593 4.811321 4.098193 7 N 5.594306 6.051133 4.021112 2.741115 1.921189 8 N 5.649285 6.220476 2.980229 2.945632 2.502405 9 N 2.566571 5.585549 5.343821 4.209701 5.164947 10 N 9.358095 11.606535 12.257032 11.762682 12.730270 11 C 6.846089 6.571153 4.474841 4.009963 3.148701 12 C 6.916770 6.823801 3.006798 4.244664 3.749794 13 C 4.691891 6.152566 2.793236 2.416558 2.486748 14 C 3.363180 4.919024 2.995001 1.377024 1.906901 15 C 3.710357 3.695952 2.425910 2.486928 2.940154 16 C 3.594088 2.338214 3.601281 2.814984 3.169623 17 C 4.681123 1.341161 3.988832 4.145150 4.401909 18 C 5.583324 2.407080 3.564181 5.056468 5.353061 19 C 5.787593 3.575698 2.343607 4.861805 5.129453 20 C 5.116848 4.062777 1.351120 3.806197 4.069380 21 C 2.869497 4.858681 3.274249 2.401520 3.209155 22 C 1.742964 4.996490 4.690422 2.912734 3.870937 23 C 1.715139 5.974119 7.076086 4.522460 5.441034 24 C 2.543880 6.103811 6.663476 4.951392 5.917076 25 C 3.990660 7.098384 7.705505 6.407427 7.375276 26 C 4.709115 8.059194 9.050637 7.373487 8.331932 27 C 6.084174 9.113507 10.087301 8.707556 9.671477 28 C 6.769670 9.319768 9.961059 9.179269 10.147449 29 C 6.299603 8.512585 8.761831 8.431274 9.386573 30 C 4.982639 7.374618 7.552763 7.046338 8.000677 31 C 8.201105 10.567126 11.214907 10.607688 11.575565 32 H 7.357312 6.851126 5.439709 4.589392 3.644419 33 H 7.422562 7.292110 2.745974 4.936090 4.594111 34 H 3.026944 2.593211 4.474848 2.434870 2.788835 35 H 6.186129 2.682908 4.493112 6.019481 6.368908 36 H 3.735972 5.600774 3.074751 3.328688 4.060501 37 H 2.447357 6.567955 8.110725 5.294507 6.158324 38 H 4.436749 8.158643 9.399832 7.228356 8.158715 39 H 6.782927 9.924841 11.107561 9.500469 10.454156 40 H 7.123286 8.925470 8.891466 9.047897 9.983073 41 H 4.915622 6.880362 6.616039 6.597016 7.520514 42 H 5.281420 6.500100 2.262415 3.352328 3.520838 43 H 4.706001 6.982952 3.837464 2.603221 2.706320 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354725 0.000000 9 N 8.193103 6.625932 6.152850 0.000000 10 N 15.693239 14.242249 13.681122 7.618025 0.000000 11 C 1.354116 1.321324 2.090168 7.821928 15.424071 12 C 1.321297 2.200134 1.341604 7.202009 14.610194 13 C 3.610174 2.432207 1.452574 4.906293 12.358921 14 C 4.482949 2.876427 2.439957 3.780529 11.382286 15 C 4.941092 3.756634 3.294868 3.593204 10.951881 16 C 5.568352 4.251277 4.219054 4.002814 11.078292 17 C 6.191362 5.232354 5.174089 4.760183 11.242404 18 C 6.484426 5.913599 5.553476 4.992536 11.045561 19 C 5.723385 5.400793 4.775217 4.964906 11.291914 20 C 4.792389 4.295005 3.551284 4.490844 11.405525 21 C 5.790023 4.342186 3.767398 2.407425 9.951370 22 C 7.091818 5.398524 5.049789 1.301108 8.877114 23 C 9.195613 7.255019 7.183386 2.306094 7.771034 24 C 9.308322 7.569650 7.258446 1.376635 6.866956 25 C 10.636904 8.983214 8.586839 2.458322 5.391330 26 C 11.812974 10.040187 9.744032 3.736337 4.832209 27 C 13.047812 11.342777 10.980686 4.875520 3.509434 28 C 13.225628 11.695227 11.193592 5.074033 2.595330 29 C 12.193923 10.809533 10.208894 4.227093 3.511474 30 C 10.866861 9.436265 8.869484 2.843551 4.834429 31 C 14.585138 13.101853 12.564229 6.476291 1.159563 32 H 2.149398 2.100321 3.130810 8.575386 16.179221 33 H 2.148496 3.228266 2.129973 7.348363 14.530850 34 H 5.852486 4.212285 4.460735 4.126816 11.210427 35 H 7.532128 6.996714 6.633706 5.386161 10.714179 36 H 6.045074 4.890404 4.045899 2.564169 9.715894 37 H 10.054738 8.032464 8.076553 3.348605 7.733899 38 H 11.852892 9.950625 9.785848 4.090257 5.633897 39 H 13.957022 12.179293 11.879604 5.838731 3.489486 40 H 12.512885 11.286686 10.589091 4.860449 3.493012 41 H 10.091030 8.812220 8.149544 2.474327 5.652045 42 H 3.932234 3.306802 2.067199 4.960426 12.152036 43 H 4.154948 2.790073 2.084567 5.113598 12.451377 11 12 13 14 15 11 C 0.000000 12 C 2.090440 0.000000 13 C 3.480340 2.538729 0.000000 14 C 4.060815 3.615602 1.517732 0.000000 15 C 4.681844 4.131581 2.686967 1.564597 0.000000 16 C 5.077778 5.052505 3.896764 2.591143 1.482952 17 C 5.836083 5.771470 4.998257 3.828767 2.454961 18 C 6.425231 5.926035 5.313554 4.369468 2.813821 19 C 5.884756 5.003764 4.510201 3.881149 2.424733 20 C 4.917996 3.924883 3.181534 2.682993 1.472789 21 C 5.489364 4.801844 2.599159 1.471907 1.581489 22 C 6.617939 6.182811 3.884371 2.622851 2.681233 23 C 8.507583 8.410321 6.087607 4.796176 4.887159 24 C 8.803449 8.386698 6.042096 4.837581 4.724338 25 C 10.204021 9.658343 7.322122 6.191088 5.954652 26 C 11.289093 10.874194 8.488276 7.335762 7.193667 27 C 12.581452 12.067342 9.695428 8.585970 8.361981 28 C 12.893214 12.179296 9.887154 8.853069 8.485737 29 C 11.962901 11.113514 8.911870 7.937470 7.471542 30 C 10.598374 9.810196 7.585615 6.568566 6.140804 31 C 14.290367 13.516409 11.247585 10.248091 9.841705 32 H 1.080138 3.134246 4.462507 4.878381 5.454746 33 H 3.148374 1.079562 2.878858 4.062269 4.430167 34 H 5.124376 5.452073 4.160400 2.760527 2.221777 35 H 7.493466 6.979343 6.341506 5.358501 3.797327 36 H 5.965615 4.905602 2.759032 2.181996 2.211433 37 H 9.279681 9.333738 7.032241 5.738104 5.863477 38 H 11.218054 10.984450 8.576471 7.390474 7.388062 39 H 13.433162 13.002939 10.602661 9.479144 9.311351 40 H 12.390455 11.395970 9.304429 8.417431 7.853885 41 H 9.922479 9.004652 6.886811 5.943947 5.411314 42 H 4.143975 2.666198 1.086726 2.175073 2.895064 43 H 3.901603 3.177456 1.093324 2.121514 3.554846 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413311 1.452147 0.000000 19 C 2.761750 2.373265 1.346595 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640451 3.725293 4.037645 3.619214 2.644905 22 C 3.104472 4.126705 4.620569 4.559313 3.864351 23 C 4.749764 5.577291 6.283869 6.593618 6.128679 24 C 4.828643 5.531349 5.926252 6.116936 5.737521 25 C 6.068944 6.585975 6.784615 7.001927 6.783436 26 C 7.182689 7.699716 8.008567 8.321999 8.109932 27 C 8.373344 8.778833 8.951170 9.268226 9.157115 28 C 8.609106 8.897466 8.841039 9.080579 9.074424 29 C 7.713322 7.962186 7.756930 7.894376 7.917239 30 C 6.403924 6.757263 6.652910 6.765829 6.685315 31 C 9.967071 10.179578 10.037354 10.281550 10.348306 32 H 5.613231 6.302788 7.021026 6.631255 5.766118 33 H 5.521175 6.145564 6.051194 4.955972 3.929539 34 H 1.082010 2.111354 3.399434 3.843462 3.429402 35 H 3.304121 2.190795 1.088143 2.158567 3.326617 36 H 3.480137 4.377482 4.349939 3.676570 2.713125 37 H 5.576321 6.348234 7.142823 7.558712 7.137744 38 H 7.278311 7.885902 8.377564 8.742678 8.450996 39 H 9.257509 9.672673 9.916438 10.283736 10.165000 40 H 8.175853 8.323008 7.931178 7.994022 8.109419 41 H 5.812524 6.128406 5.869882 5.857862 5.795295 42 H 4.299121 5.240869 5.257943 4.248738 2.947541 43 H 4.684610 5.885932 6.293352 5.539528 4.213467 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092758 4.721746 3.032155 2.508934 1.400089 27 C 7.277182 5.973751 4.413338 3.780067 2.421860 28 C 7.448058 6.309129 5.212714 4.271646 2.796001 29 C 6.485981 5.518661 4.950503 3.764364 2.421356 30 C 5.126644 4.133745 3.767913 2.485200 1.399609 31 C 8.826251 7.727455 6.624512 5.707398 4.231768 32 H 6.316476 7.332817 9.050962 9.468568 10.898728 33 H 5.016049 6.466419 8.799975 8.614026 9.790194 34 H 2.971212 3.096400 4.332397 4.714775 6.047658 35 H 4.850414 5.234696 6.645164 6.196348 6.860842 36 H 1.085227 2.126332 4.476436 3.904939 4.939073 37 H 4.931833 3.482611 1.080049 2.210053 2.943450 38 H 6.288679 4.841543 2.741225 2.737983 2.161548 39 H 8.219742 6.866712 5.076362 4.654756 3.404988 40 H 6.946439 6.154465 5.889950 4.632262 3.404487 41 H 4.473650 3.736782 4.030950 2.675085 2.145756 42 H 2.759266 4.155367 6.491049 6.216733 7.364342 43 H 3.070928 4.102892 6.084193 6.130019 7.410152 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722436 32 H 11.925189 13.244529 13.626108 12.746484 11.371695 33 H 11.060846 12.184967 12.180617 11.044740 9.796978 34 H 7.017651 8.281386 8.690412 7.937617 6.609393 35 H 8.038314 8.858822 8.655917 7.581861 6.610630 36 H 6.244445 7.311348 7.309751 6.235515 4.948742 37 H 2.926239 4.256596 5.285913 5.303285 4.303235 38 H 1.084525 2.131927 3.385363 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405001 3.871143 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609009 9.726981 9.768385 8.695775 7.430411 43 H 8.481465 9.702572 9.978537 9.090925 7.778172 31 32 33 34 35 31 C 0.000000 32 H 15.036661 0.000000 33 H 13.469516 4.163365 0.000000 34 H 10.079735 5.524236 6.068536 0.000000 35 H 9.762784 8.060066 7.049498 4.189891 0.000000 36 H 8.627177 6.889804 4.887917 3.980460 5.092449 37 H 6.626447 9.743843 9.777982 5.032213 7.444379 38 H 4.584407 11.783613 11.266189 6.953043 8.479525 39 H 2.673774 14.058537 13.157744 9.085285 9.811729 40 H 2.675435 13.216644 11.232010 8.522328 7.680034 41 H 4.599264 10.741109 8.923789 6.170505 5.859807 42 H 11.075158 5.193273 2.573656 4.776635 6.230791 43 H 11.339703 4.807812 3.535396 4.762995 7.301818 36 37 38 39 40 36 H 0.000000 37 H 5.549444 0.000000 38 H 6.585209 2.284109 0.000000 39 H 8.302908 4.712429 2.456400 0.000000 40 H 6.564835 6.320954 4.954605 4.299223 0.000000 41 H 4.165108 4.771865 4.293353 4.954500 2.479074 42 H 2.498141 7.499388 8.825797 10.684636 8.971244 43 H 3.209690 6.966426 8.491375 10.557092 9.544163 41 42 43 41 H 0.000000 42 H 6.631335 0.000000 43 H 7.174248 1.778603 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): 0.3240862 0.0641932 0.0618320 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 2862.2123278286 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 = 2862.1782356306 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000003 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1343. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1219 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1343. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1800 1307. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001175 -0.000000183 0.000000157 2 9 -0.000000291 -0.000001792 0.000000050 3 9 -0.000001180 0.000000735 -0.000000121 4 8 0.000000841 0.000000639 0.000000181 5 1 0.000001159 0.000000329 -0.000000191 6 7 -0.000000048 0.000001195 0.000000059 7 7 0.000000919 0.000001045 -0.000000050 8 7 0.000000224 0.000001265 0.000000168 9 7 -0.000000016 -0.000000078 -0.000000047 10 7 -0.000000812 -0.000001032 -0.000000153 11 6 0.000000376 0.000000925 -0.000000120 12 6 -0.000000193 0.000001645 0.000000203 13 6 0.000000003 0.000001355 0.000000008 14 6 0.000000553 0.000000813 -0.000000152 15 6 -0.000000160 -0.000000098 0.000000080 16 6 -0.000000120 -0.000000674 -0.000000082 17 6 -0.000000503 -0.000001030 -0.000000026 18 6 -0.000000936 -0.000000983 -0.000000032 19 6 -0.000001488 -0.000000627 0.000000025 20 6 -0.000000917 0.000000463 -0.000000293 21 6 -0.000000063 0.000000429 0.000000093 22 6 0.000000471 0.000000103 0.000000018 23 6 0.000001185 -0.000000449 0.000000108 24 6 0.000000400 -0.000000347 0.000000046 25 6 0.000000230 -0.000000479 0.000000057 26 6 0.000000672 -0.000000624 0.000000061 27 6 0.000000439 -0.000000726 -0.000000018 28 6 -0.000000322 -0.000000709 -0.000000031 29 6 -0.000000846 -0.000000703 0.000000020 30 6 -0.000000533 -0.000000454 -0.000000054 31 6 -0.000000648 -0.000000965 0.000000123 32 1 0.000000942 0.000000790 -0.000000057 33 1 -0.000000640 0.000001894 -0.000000106 34 1 0.000000504 -0.000000933 0.000000073 35 1 -0.000001538 -0.000001367 -0.000000051 36 1 -0.000000370 0.000000862 -0.000000043 37 1 0.000001478 -0.000000848 0.000000165 38 1 0.000001179 -0.000000886 0.000000084 39 1 0.000000687 -0.000001079 0.000000119 40 1 -0.000001327 -0.000000401 -0.000000087 41 1 -0.000000808 -0.000000178 -0.000000123 42 1 -0.000000311 0.000001550 -0.000000053 43 1 0.000000631 0.000001608 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001894 RMS 0.000000708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000076 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 26 76 120 DE= -3.18D-12 DEPred=-2.45D-11 R= 1.30D-01 Trust test= 1.30D-01 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00228 0.00289 0.00380 0.00607 0.00948 Eigenvalues --- 0.01319 0.01553 0.01613 0.01692 0.01817 Eigenvalues --- 0.01908 0.01963 0.02001 0.02020 0.02105 Eigenvalues --- 0.02127 0.02152 0.02155 0.02177 0.02203 Eigenvalues --- 0.02210 0.02232 0.02259 0.02295 0.02381 Eigenvalues --- 0.02435 0.02528 0.02578 0.02617 0.02826 Eigenvalues --- 0.03204 0.03837 0.04231 0.04997 0.05492 Eigenvalues --- 0.05782 0.05911 0.06530 0.06905 0.07403 Eigenvalues --- 0.07534 0.08049 0.09274 0.10814 0.12256 Eigenvalues --- 0.13012 0.14878 0.15687 0.15816 0.15917 Eigenvalues --- 0.15982 0.15998 0.16006 0.16020 0.16153 Eigenvalues --- 0.16424 0.17381 0.18483 0.20185 0.21118 Eigenvalues --- 0.22003 0.22563 0.22877 0.23022 0.23859 Eigenvalues --- 0.24035 0.24454 0.24603 0.24902 0.25009 Eigenvalues --- 0.25839 0.25900 0.26060 0.26774 0.28109 Eigenvalues --- 0.29240 0.29983 0.30953 0.31324 0.32497 Eigenvalues --- 0.33195 0.33659 0.34392 0.34668 0.34874 Eigenvalues --- 0.35000 0.35208 0.35262 0.35327 0.35416 Eigenvalues --- 0.35428 0.35511 0.35619 0.35852 0.35982 Eigenvalues --- 0.36042 0.36396 0.36771 0.40106 0.42253 Eigenvalues --- 0.42529 0.43149 0.44603 0.45850 0.46429 Eigenvalues --- 0.46598 0.47838 0.48179 0.49219 0.50257 Eigenvalues --- 0.50796 0.50928 0.52171 0.52905 0.53847 Eigenvalues --- 0.54247 0.56954 0.57715 0.58620 0.60279 Eigenvalues --- 0.64556 0.67651 1.28509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-9.15414694D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.28449027D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 0.00000 0.00000 3.29373 R2 3.24114 -0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05361 0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 -0.00000 0.00000 -0.00001 -0.00001 2.95665 R22 2.78150 0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80237 0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 -0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 0.00000 0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54470 -0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 -0.00000 0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 0.00000 0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 -0.00000 0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 -0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 0.00000 0.00000 0.00000 0.00000 1.55291 A2 1.86619 0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 0.00000 0.00000 0.00000 0.00000 1.79262 A5 1.90881 -0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 -0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 0.00000 0.00000 -0.00000 -0.00000 2.15754 A11 2.12358 0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 -0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90441 0.00000 0.00000 -0.00000 -0.00000 1.90440 A18 1.95828 0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A20 1.90840 -0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 -0.00000 0.00000 0.00000 0.00000 1.97400 A22 2.01215 -0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 0.00000 0.00000 -0.00000 -0.00000 2.00480 A24 2.11732 0.00000 0.00000 0.00000 0.00000 2.11733 A25 2.10779 0.00000 0.00000 -0.00000 -0.00000 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3.13519 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 -0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12396 0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 0.00000 0.00000 -0.00000 -0.00000 -0.01127 D101 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13370 0.00000 0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.718692D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675940 5.266867 7.282231 2 9 0 -1.112111 8.030624 3.892195 3 9 0 3.895926 9.709999 3.958756 4 8 0 3.114742 5.646236 4.846707 5 1 0 3.306544 5.419898 3.914991 6 7 0 5.274110 7.430733 0.935001 7 7 0 4.410510 6.014514 2.459436 8 7 0 4.980447 7.078947 3.073795 9 7 0 2.050507 7.512682 8.466840 10 7 0 -0.484136 9.387365 15.401929 11 6 0 4.610252 6.276173 1.179774 12 6 0 5.484048 7.909610 2.148438 13 6 0 4.949453 7.185148 4.522150 14 6 0 3.544674 6.939811 5.041684 15 6 0 2.434309 8.036714 4.932841 16 6 0 1.071786 7.565209 4.585902 17 6 0 0.122047 8.444067 4.215664 18 6 0 0.362445 9.864358 4.399285 19 6 0 1.650032 10.255209 4.347599 20 6 0 2.671529 9.404777 4.441678 21 6 0 3.085487 7.562565 6.293817 22 6 0 2.306295 6.890300 7.353245 23 6 0 1.026384 5.483217 8.854799 24 6 0 1.324871 6.728198 9.334689 25 6 0 0.937750 7.281968 10.646723 26 6 0 0.400415 6.469919 11.652753 27 6 0 0.030995 7.006638 12.875488 28 6 0 0.201127 8.375244 13.112440 29 6 0 0.743908 9.195426 12.117799 30 6 0 1.107988 8.648380 10.897405 31 6 0 -0.177894 8.935538 14.378868 32 1 0 4.264356 5.609161 0.403790 33 1 0 5.980243 8.834816 2.399912 34 1 0 0.846357 6.508850 4.649405 35 1 0 -0.458757 10.489152 4.744705 36 1 0 3.720692 8.340021 6.705879 37 1 0 0.459364 4.694685 9.327252 38 1 0 0.277619 5.404637 11.490610 39 1 0 -0.382994 6.371197 13.650067 40 1 0 0.876362 10.255202 12.304022 41 1 0 1.529263 9.276674 10.121818 42 1 0 5.323219 8.167800 4.797226 43 1 0 5.598895 6.417468 4.951395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186899 0.000000 3 F 5.976224 5.282534 0.000000 4 O 2.854094 4.945977 4.232361 0.000000 5 H 3.744408 5.132341 4.330619 0.977809 0.000000 6 N 7.610287 7.063192 4.029583 4.811314 4.098185 7 N 5.594301 6.051185 4.021115 2.741114 1.921185 8 N 5.649277 6.220508 2.980231 2.945629 2.502400 9 N 2.566571 5.585499 5.343837 4.209701 5.164950 10 N 9.358094 11.606424 12.257049 11.762682 12.730271 11 C 6.846084 6.571207 4.474837 4.009958 3.148694 12 C 6.916763 6.823829 3.006790 4.244658 3.749787 13 C 4.691880 6.152579 2.793243 2.416558 2.486745 14 C 3.363177 4.919028 2.995005 1.377024 1.906903 15 C 3.710365 3.695954 2.425912 2.486925 2.940160 16 C 3.594102 2.338214 3.601278 2.814987 3.169641 17 C 4.681134 1.341161 3.988829 4.145154 4.401935 18 C 5.583330 2.407081 3.564180 5.056469 5.353082 19 C 5.787598 3.575696 2.343607 4.861802 5.129466 20 C 5.116858 4.062777 1.351119 3.806195 4.069387 21 C 2.869497 4.858672 3.274263 2.401521 3.209159 22 C 1.742964 4.996469 4.690436 2.912734 3.870939 23 C 1.715139 5.974100 7.076100 4.522457 5.441033 24 C 2.543879 6.103764 6.663492 4.951391 5.917077 25 C 3.990660 7.098314 7.705521 6.407426 7.375277 26 C 4.709115 8.059143 9.050653 7.373486 8.331932 27 C 6.084174 9.113440 10.087317 8.707556 9.671477 28 C 6.769669 9.319671 9.961076 9.179269 10.147450 29 C 6.299602 8.512469 8.761849 8.431275 9.386574 30 C 4.982638 7.374512 7.552780 7.046338 8.000678 31 C 8.201104 10.567021 11.214924 10.607689 11.575567 32 H 7.357310 6.851193 5.439705 4.589389 3.644414 33 H 7.422555 7.292127 2.745963 4.936086 4.594105 34 H 3.026962 2.593214 4.474844 2.434872 2.788853 35 H 6.186131 2.682910 4.493112 6.019480 6.368929 36 H 3.735969 5.600761 3.074773 3.328690 4.060504 37 H 2.447358 6.567942 8.110739 5.294504 6.158322 38 H 4.436749 8.158620 9.399847 7.228354 8.158715 39 H 6.782927 9.924786 11.107578 9.500468 10.454156 40 H 7.123285 8.925335 8.891483 9.047898 9.983075 41 H 4.915620 6.880240 6.616056 6.597016 7.520515 42 H 5.281412 6.500106 2.262427 3.352329 3.520836 43 H 4.705981 6.982964 3.837473 2.603224 2.706317 6 7 8 9 10 6 N 0.000000 7 N 2.252861 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193102 6.625936 6.152853 0.000000 10 N 15.693241 14.242255 13.681131 7.618026 0.000000 11 C 1.354116 1.321324 2.090170 7.821930 15.424073 12 C 1.321297 2.200134 1.341604 7.202011 14.610202 13 C 3.610174 2.432207 1.452574 4.906296 12.358934 14 C 4.482945 2.876430 2.439957 3.780530 11.382289 15 C 4.941094 3.756647 3.294873 3.593197 10.951867 16 C 5.568365 4.251305 4.219069 4.002791 11.078248 17 C 6.191394 5.232398 5.174115 4.760140 11.242321 18 C 6.484462 5.913640 5.553501 4.992488 11.045470 19 C 5.723411 5.400823 4.775236 4.964875 11.291858 20 C 4.792397 4.295023 3.551294 4.490837 11.405508 21 C 5.790023 4.342192 3.767400 2.407426 9.951372 22 C 7.091816 5.398526 5.049789 1.301108 8.877114 23 C 9.195607 7.255016 7.183382 2.306094 7.771033 24 C 9.308319 7.569651 7.258447 1.376635 6.866956 25 C 10.636903 8.983216 8.586842 2.458323 5.391330 26 C 11.812971 10.040186 9.744030 3.736335 4.832209 27 C 13.047810 11.342778 10.980687 4.875519 3.509434 28 C 13.225629 11.695232 11.193599 5.074034 2.595330 29 C 12.193927 10.809540 10.208906 4.227095 3.511473 30 C 10.866864 9.436272 8.869494 2.843554 4.834428 31 C 14.585141 13.101858 12.564238 6.476292 1.159563 32 H 2.149399 2.100322 3.130812 8.575389 16.179220 33 H 2.148496 3.228267 2.129973 7.348366 14.530862 34 H 5.852492 4.212306 4.460746 4.126798 11.210390 35 H 7.532166 6.996756 6.633730 5.386099 10.714056 36 H 6.045076 4.890410 4.045901 2.564175 9.715905 37 H 10.054731 8.032459 8.076547 3.348605 7.733896 38 H 11.852885 9.950621 9.785841 4.090254 5.633898 39 H 13.957018 12.179292 11.879602 5.838730 3.489487 40 H 12.512891 11.286696 10.589107 4.860452 3.493011 41 H 10.091034 8.812228 8.149558 2.474331 5.652044 42 H 3.932234 3.306803 2.067199 4.960432 12.152055 43 H 4.154950 2.790070 2.084566 5.113600 12.451395 11 12 13 14 15 11 C 0.000000 12 C 2.090442 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615599 1.517732 0.000000 15 C 4.681853 4.131581 2.686965 1.564594 0.000000 16 C 5.077801 5.052514 3.896770 2.591145 1.482954 17 C 5.836128 5.771493 4.998266 3.828769 2.454961 18 C 6.425277 5.926058 5.313559 4.369466 2.813820 19 C 5.884790 5.003781 4.510202 3.881145 2.424730 20 C 4.918011 3.924888 3.181536 2.682992 1.472790 21 C 5.489368 4.801844 2.599157 1.471908 1.581489 22 C 6.617939 6.182809 3.884368 2.622851 2.681233 23 C 8.507579 8.410317 6.087601 4.796175 4.887162 24 C 8.803448 8.386697 6.042096 4.837582 4.724334 25 C 10.204020 9.658344 7.322126 6.191090 5.954644 26 C 11.289090 10.874192 8.488274 7.335762 7.193663 27 C 12.581451 12.067342 9.695429 8.585971 8.361975 28 C 12.893215 12.179302 9.887163 8.853071 8.485726 29 C 11.962904 11.113524 8.911886 7.937474 7.471526 30 C 10.598376 9.810204 7.585629 6.568570 6.140789 31 C 14.290369 13.516417 11.247597 10.248094 9.841692 32 H 1.080138 3.134248 4.462509 4.878384 5.454758 33 H 3.148375 1.079563 2.878859 4.062265 4.430163 34 H 5.124391 5.452077 4.160405 2.760529 2.221778 35 H 7.493516 6.979367 6.341507 5.358495 3.797324 36 H 5.965620 4.905603 2.759032 2.181998 2.211434 37 H 9.279675 9.333733 7.032234 5.738103 5.863482 38 H 11.218050 10.984443 8.576461 7.390471 7.388064 39 H 13.433159 13.002937 10.602659 9.479144 9.311347 40 H 12.390460 11.395984 9.304452 8.417438 7.853865 41 H 9.922482 9.004664 6.886832 5.943952 5.411293 42 H 4.143977 2.666197 1.086726 2.175073 2.895061 43 H 3.901603 3.177459 1.093325 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761748 2.373264 1.346594 0.000000 20 C 2.442128 2.733845 2.354757 1.332494 0.000000 21 C 2.640449 3.725284 4.037631 3.619203 2.644906 22 C 3.104465 4.126687 4.620547 4.559298 3.864351 23 C 4.749761 5.577277 6.283853 6.593610 6.128684 24 C 4.828625 5.531311 5.926211 6.116911 5.737518 25 C 6.068916 6.585922 6.784556 7.001891 6.783428 26 C 7.182672 7.699678 8.008524 8.321973 8.109929 27 C 8.373320 8.778783 8.951114 9.268192 9.157108 28 C 8.609068 8.897393 8.840959 9.080531 9.074411 29 C 7.713273 7.962097 7.756833 7.894315 7.917221 30 C 6.403877 6.757180 6.652819 6.765772 6.685297 31 C 9.967029 10.179499 10.037268 10.281498 10.348291 32 H 5.613260 6.302841 7.021081 6.631295 5.766137 33 H 5.521177 6.145576 6.051206 4.955979 3.929536 34 H 1.082010 2.111356 3.399436 3.843460 3.429402 35 H 3.304122 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377470 4.349920 3.676556 2.713126 37 H 5.576322 6.348226 7.142813 7.558708 7.137750 38 H 7.278309 7.885885 8.377542 8.742665 8.450998 39 H 9.257491 9.672632 9.916392 10.283709 10.164996 40 H 8.175795 8.322904 7.931062 7.993950 8.109395 41 H 5.812466 6.128307 5.869772 5.857791 5.795271 42 H 4.299123 5.240872 5.257941 4.248735 2.947539 43 H 4.684615 5.885939 6.293353 5.539526 4.213467 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092756 4.721744 3.032155 2.508934 1.400089 27 C 7.277181 5.973750 4.413338 3.780066 2.421859 28 C 7.448060 6.309130 5.212713 4.271646 2.796001 29 C 6.485984 5.518663 4.950501 3.764364 2.421355 30 C 5.126648 4.133746 3.767911 2.485200 1.399609 31 C 8.826253 7.727456 6.624511 5.707398 4.231768 32 H 6.316481 7.332819 9.050959 9.468567 10.898728 33 H 5.016048 6.466417 8.799971 8.614027 9.790198 34 H 2.971213 3.096396 4.332397 4.714761 6.047635 35 H 4.850394 5.234665 6.645140 6.196293 6.860764 36 H 1.085227 2.126333 4.476436 3.904942 4.939079 37 H 4.931834 3.482612 1.080050 2.210053 2.943449 38 H 6.288675 4.841541 2.741227 2.737983 2.161548 39 H 8.219741 6.866711 5.076363 4.654755 3.404988 40 H 6.946444 6.154467 5.889947 4.632262 3.404487 41 H 4.473655 3.736784 4.030948 2.675085 2.145756 42 H 2.759265 4.155367 6.491046 6.216736 7.364350 43 H 3.070923 4.102886 6.084180 6.130017 7.410156 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925188 13.244528 13.626108 12.746484 11.371695 33 H 11.060845 12.184969 12.180626 11.044753 9.796990 34 H 7.017639 8.281367 8.690380 7.937575 6.609353 35 H 8.038254 8.858746 8.655810 7.581731 6.610510 36 H 6.244445 7.311351 7.309761 6.235531 4.948757 37 H 2.926241 4.256596 5.285911 5.303281 4.303232 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155561 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084135 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609010 9.726986 9.768400 8.695798 7.430431 43 H 8.481460 9.702571 9.978549 9.090947 7.778191 31 32 33 34 35 31 C 0.000000 32 H 15.036660 0.000000 33 H 13.469528 4.163366 0.000000 34 H 10.079700 5.524256 6.068535 0.000000 35 H 9.762668 8.060127 7.049510 4.189894 0.000000 36 H 8.627188 6.889810 4.887918 3.980461 5.092421 37 H 6.626444 9.743839 9.777977 5.032217 7.444362 38 H 4.584407 11.783611 11.266182 6.953045 8.479492 39 H 2.673773 14.058536 13.157743 9.085272 9.811665 40 H 2.675435 13.216645 11.232029 8.522277 7.679879 41 H 4.599264 10.741110 8.923804 6.170455 5.859664 42 H 11.075176 5.193275 2.573656 4.776637 6.230785 43 H 11.339719 4.807813 3.535402 4.763000 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585202 2.284116 0.000000 39 H 8.302907 4.712430 2.456401 0.000000 40 H 6.564856 6.320949 4.954605 4.299222 0.000000 41 H 4.165131 4.771860 4.293353 4.954500 2.479075 42 H 2.498141 7.499384 8.825789 10.684636 8.971274 43 H 3.209684 6.966412 8.491357 10.557085 9.544194 41 42 43 41 H 0.000000 42 H 6.631363 0.000000 43 H 7.174276 1.778603 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): 0.3240870 0.0641934 0.0618320 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 2862.2128687592 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 = 2862.1787765510 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000008 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2857 1711. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2652. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 3231 3108. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001181 -0.000000288 -0.000000010 2 9 -0.000000253 -0.000001800 0.000000028 3 9 -0.000001060 0.000000685 -0.000000113 4 8 0.000001096 0.000000156 -0.000000017 5 1 0.000000993 0.000000677 0.000000249 6 7 0.000000341 0.000001447 -0.000000146 7 7 0.000000466 0.000000888 0.000000410 8 7 0.000000235 0.000000977 -0.000000563 9 7 0.000000032 0.000000159 0.000000182 10 7 -0.000000850 -0.000001045 0.000000082 11 6 0.000000838 0.000001436 0.000000291 12 6 -0.000000523 0.000001623 -0.000000242 13 6 0.000000348 0.000001270 -0.000000055 14 6 0.000000332 0.000000499 0.000000043 15 6 -0.000000594 0.000000194 0.000000011 16 6 0.000000210 -0.000000771 0.000000019 17 6 -0.000000453 -0.000001029 -0.000000003 18 6 -0.000001580 -0.000001214 -0.000000053 19 6 -0.000001307 0.000000019 -0.000000199 20 6 -0.000000781 -0.000000076 0.000000113 21 6 0.000000041 0.000000468 -0.000000181 22 6 0.000000258 -0.000000066 0.000000052 23 6 0.000001013 -0.000000579 0.000000176 24 6 0.000000576 -0.000000327 -0.000000029 25 6 0.000000171 -0.000000512 -0.000000020 26 6 0.000000606 -0.000000873 0.000000096 27 6 0.000000278 -0.000001153 0.000000038 28 6 -0.000000343 -0.000000775 0.000000078 29 6 -0.000000649 -0.000000336 -0.000000161 30 6 -0.000000471 -0.000000282 -0.000000049 31 6 -0.000000587 -0.000000813 -0.000000131 32 1 0.000000949 0.000000871 0.000000201 33 1 -0.000000738 0.000001677 -0.000000127 34 1 0.000000548 -0.000000555 0.000000077 35 1 -0.000001445 -0.000001497 -0.000000088 36 1 -0.000000335 0.000000717 -0.000000066 37 1 0.000001557 -0.000000687 0.000000052 38 1 0.000001166 -0.000000662 0.000000116 39 1 0.000000701 -0.000001018 0.000000037 40 1 -0.000001285 -0.000000501 -0.000000089 41 1 -0.000000851 -0.000000246 0.000000036 42 1 -0.000000335 0.000001554 -0.000000097 43 1 0.000000502 0.000001791 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001800 RMS 0.000000712 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 0.000000098 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 26 76 121 DE= -1.50D-11 DEPred=-2.72D-11 R= 5.52D-01 Trust test= 5.52D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00223 0.00264 0.00385 0.00635 0.00958 Eigenvalues --- 0.01318 0.01552 0.01632 0.01693 0.01818 Eigenvalues --- 0.01925 0.01964 0.02007 0.02019 0.02105 Eigenvalues --- 0.02126 0.02154 0.02155 0.02177 0.02203 Eigenvalues --- 0.02210 0.02231 0.02261 0.02300 0.02383 Eigenvalues --- 0.02461 0.02530 0.02580 0.02617 0.02887 Eigenvalues --- 0.03198 0.03851 0.04401 0.04976 0.05495 Eigenvalues --- 0.05786 0.05991 0.06540 0.06913 0.07434 Eigenvalues --- 0.07528 0.08043 0.09279 0.10804 0.12276 Eigenvalues --- 0.13034 0.14918 0.15688 0.15815 0.15915 Eigenvalues --- 0.15982 0.15998 0.16006 0.16020 0.16152 Eigenvalues --- 0.16421 0.17378 0.18709 0.20216 0.21112 Eigenvalues --- 0.22003 0.22577 0.22876 0.23022 0.23859 Eigenvalues --- 0.24066 0.24486 0.24613 0.24907 0.25009 Eigenvalues --- 0.25838 0.25896 0.26054 0.26806 0.28103 Eigenvalues --- 0.29221 0.29973 0.30934 0.31313 0.32707 Eigenvalues --- 0.33201 0.33739 0.34385 0.34681 0.34915 Eigenvalues --- 0.35008 0.35203 0.35274 0.35330 0.35418 Eigenvalues --- 0.35430 0.35512 0.35619 0.35851 0.35971 Eigenvalues --- 0.36043 0.36440 0.36770 0.40107 0.42230 Eigenvalues --- 0.42528 0.43242 0.44611 0.45851 0.46562 Eigenvalues --- 0.46585 0.47912 0.48195 0.49218 0.50179 Eigenvalues --- 0.50776 0.50975 0.52170 0.52910 0.53921 Eigenvalues --- 0.54244 0.56963 0.57699 0.58605 0.60447 Eigenvalues --- 0.64565 0.68283 1.28511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-8.87613054D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.23453859D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 -0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 -0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95665 0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 -0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 -0.00000 0.00000 -0.00000 -0.00000 2.80237 R24 2.78317 -0.00000 0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 -0.00000 0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 -0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 -0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54469 R30 2.05629 -0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 0.00000 0.00000 0.00000 0.00000 2.79109 R33 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 -0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86620 -0.00000 0.00000 -0.00000 -0.00000 1.86620 A3 1.79354 -0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79262 -0.00000 0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 -0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 -0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12358 A12 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 -0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 -0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90440 0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 0.00000 0.00000 0.00000 0.00000 1.97400 A22 2.01215 0.00000 0.00000 0.00000 0.00000 2.01216 A23 2.00480 -0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11733 -0.00000 0.00000 -0.00000 -0.00000 2.11732 A25 2.10779 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0.00000 0.00000 2.10103 A63 2.07403 -0.00000 0.00000 -0.00000 -0.00000 2.07403 A64 2.08966 -0.00000 0.00000 -0.00000 -0.00000 2.08966 A65 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A66 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A67 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A68 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A69 2.09535 -0.00000 0.00000 -0.00000 -0.00000 2.09535 A70 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A71 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A72 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A73 2.10722 0.00000 0.00000 0.00000 0.00000 2.10722 A74 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A75 2.09852 -0.00000 0.00000 -0.00000 -0.00000 2.09852 A76 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14095 A77 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 D1 0.00886 0.00000 0.00000 0.00000 0.00000 0.00886 D2 3.13651 0.00000 0.00000 0.00000 0.00000 3.13651 D3 -0.00978 -0.00000 0.00000 -0.00000 -0.00000 -0.00978 D4 3.12066 -0.00000 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2.45221 0.00000 0.00000 -0.00000 -0.00000 2.45221 D42 -0.09573 0.00000 0.00000 0.00000 0.00000 -0.09573 D43 0.07595 -0.00000 0.00000 -0.00000 -0.00000 0.07595 D44 2.66618 -0.00000 0.00000 -0.00000 -0.00000 2.66617 D45 -2.38827 -0.00000 0.00000 -0.00001 -0.00001 -2.38828 D46 0.20195 -0.00000 0.00000 -0.00000 -0.00000 0.20195 D47 -2.91368 0.00000 0.00000 0.00001 0.00001 -2.91367 D48 0.24498 0.00000 0.00000 0.00001 0.00001 0.24498 D49 -0.29316 -0.00000 0.00000 0.00000 0.00000 -0.29316 D50 2.86549 -0.00000 0.00000 0.00000 0.00000 2.86550 D51 2.25700 0.00000 0.00000 0.00001 0.00001 2.25701 D52 -0.86753 0.00000 0.00000 0.00001 0.00001 -0.86752 D53 0.09158 0.00000 0.00000 -0.00001 -0.00001 0.09157 D54 3.10550 -0.00000 0.00000 -0.00001 -0.00001 3.10549 D55 -2.48192 0.00000 0.00000 -0.00000 -0.00000 -2.48193 D56 0.53199 -0.00000 0.00000 -0.00000 -0.00000 0.53199 D57 1.25762 -0.00000 0.00000 -0.00001 -0.00001 1.25761 D58 -2.01165 -0.00000 0.00000 -0.00001 -0.00001 -2.01166 D59 -0.21401 -0.00000 0.00000 -0.00001 -0.00001 -0.21402 D60 -2.55878 -0.00000 0.00000 -0.00000 -0.00000 -2.55878 D61 2.28536 -0.00000 0.00000 -0.00000 -0.00000 2.28536 D62 -0.05941 0.00000 0.00000 0.00000 0.00000 -0.05940 D63 3.13514 -0.00000 0.00000 -0.00000 -0.00000 3.13514 D64 -0.20060 -0.00000 0.00000 -0.00000 -0.00000 -0.20060 D65 -0.02372 -0.00000 0.00000 -0.00000 -0.00000 -0.02372 D66 2.92372 -0.00000 0.00000 -0.00000 -0.00000 2.92372 D67 -2.82753 -0.00000 0.00000 -0.00000 -0.00000 -2.82753 D68 0.50822 -0.00000 0.00000 -0.00000 -0.00000 0.50822 D69 0.50432 -0.00000 0.00000 -0.00000 -0.00000 0.50432 D70 -2.44311 0.00000 0.00000 -0.00000 -0.00000 -2.44312 D71 -0.26954 -0.00000 0.00000 0.00000 0.00000 -0.26954 D72 2.66466 -0.00000 0.00000 0.00000 0.00000 2.66466 D73 2.75024 -0.00000 0.00000 0.00000 0.00000 2.75024 D74 -0.25929 0.00000 0.00000 0.00000 0.00000 -0.25929 D75 -0.08368 -0.00000 0.00000 -0.00000 -0.00000 -0.08368 D76 3.04323 -0.00000 0.00000 0.00000 0.00000 3.04323 D77 1.24514 -0.00000 0.00000 0.00000 0.00000 1.24514 D78 -1.91114 0.00000 0.00000 0.00000 0.00000 -1.91113 D79 -2.69730 -0.00000 0.00000 -0.00000 -0.00000 -2.69730 D80 0.42961 -0.00000 0.00000 0.00000 0.00000 0.42961 D81 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D82 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D83 -3.12008 0.00000 0.00000 -0.00000 -0.00000 -3.12008 D84 0.01057 -0.00000 0.00000 -0.00000 -0.00000 0.01057 D85 -2.95255 -0.00000 0.00000 -0.00003 -0.00003 -2.95257 D86 0.18977 -0.00000 0.00000 -0.00002 -0.00002 0.18974 D87 0.20044 -0.00000 0.00000 -0.00002 -0.00002 0.20041 D88 -2.94043 -0.00000 0.00000 -0.00002 -0.00002 -2.94045 D89 -3.13180 0.00000 0.00000 -0.00000 -0.00000 -3.13180 D90 0.02286 -0.00000 0.00000 -0.00000 -0.00000 0.02285 D91 0.00907 0.00000 0.00000 -0.00000 -0.00000 0.00907 D92 -3.11946 -0.00000 0.00000 -0.00000 -0.00000 -3.11946 D93 3.13372 0.00000 0.00000 0.00000 0.00000 3.13372 D94 -0.00710 -0.00000 0.00000 0.00000 0.00000 -0.00710 D95 -0.00717 0.00000 0.00000 0.00000 0.00000 -0.00717 D96 3.13519 -0.00000 0.00000 0.00000 0.00000 3.13519 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D100 -0.01127 0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13370 0.00000 0.00000 0.00000 0.00000 3.13371 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.280267D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675947 5.266864 7.282234 2 9 0 -1.112109 8.030602 3.892196 3 9 0 3.895921 9.710001 3.958764 4 8 0 3.114752 5.646233 4.846709 5 1 0 3.306546 5.419899 3.914992 6 7 0 5.274106 7.430742 0.934997 7 7 0 4.410507 6.014522 2.459433 8 7 0 4.980443 7.078955 3.073791 9 7 0 2.050513 7.512680 8.466843 10 7 0 -0.484139 9.387371 15.401926 11 6 0 4.610249 6.276181 1.179771 12 6 0 5.484042 7.909619 2.148434 13 6 0 4.949454 7.185154 4.522147 14 6 0 3.544678 6.939810 5.041686 15 6 0 2.434308 8.036711 4.932846 16 6 0 1.071788 7.565200 4.585908 17 6 0 0.122046 8.444052 4.215665 18 6 0 0.362438 9.864345 4.399280 19 6 0 1.650023 10.255203 4.347596 20 6 0 2.671523 9.404774 4.441682 21 6 0 3.085491 7.562562 6.293819 22 6 0 2.306301 6.890297 7.353248 23 6 0 1.026388 5.483216 8.854801 24 6 0 1.324875 6.728197 9.334691 25 6 0 0.937752 7.281968 10.646724 26 6 0 0.400387 6.469926 11.652744 27 6 0 0.030966 7.006647 12.875477 28 6 0 0.201127 8.375248 13.112439 29 6 0 0.743937 9.195423 12.117808 30 6 0 1.108018 8.648375 10.897415 31 6 0 -0.177895 8.935545 14.378865 32 1 0 4.264353 5.609169 0.403788 33 1 0 5.980236 8.834826 2.399908 34 1 0 0.846362 6.508841 4.649416 35 1 0 -0.458768 10.489136 4.744695 36 1 0 3.720696 8.340019 6.705880 37 1 0 0.459369 4.694683 9.327253 38 1 0 0.277568 5.404648 11.490594 39 1 0 -0.383046 6.371211 13.650049 40 1 0 0.876413 10.255195 12.304037 41 1 0 1.529314 9.276664 10.121835 42 1 0 5.323217 8.167808 4.797223 43 1 0 5.598902 6.417476 4.951388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186894 0.000000 3 F 5.976220 5.282535 0.000000 4 O 2.854096 4.945975 4.232361 0.000000 5 H 3.744409 5.132330 4.330618 0.977809 0.000000 6 N 7.610291 7.063186 4.029588 4.811318 4.098188 7 N 5.594303 6.051172 4.021114 2.741114 1.921186 8 N 5.649280 6.220500 2.980229 2.945630 2.502402 9 N 2.566571 5.585500 5.343830 4.209702 5.164949 10 N 9.358095 11.606423 12.257038 11.762684 12.730271 11 C 6.846087 6.571197 4.474839 4.009961 3.148697 12 C 6.916766 6.823823 3.006792 4.244661 3.749789 13 C 4.691884 6.152575 2.793239 2.416558 2.486746 14 C 3.363177 4.919027 2.995004 1.377023 1.906901 15 C 3.710363 3.695953 2.425911 2.486928 2.940158 16 C 3.594097 2.338214 3.601278 2.814987 3.169635 17 C 4.681130 1.341161 3.988829 4.145154 4.401926 18 C 5.583329 2.407080 3.564180 5.056471 5.353075 19 C 5.787599 3.575697 2.343607 4.861805 5.129462 20 C 5.116855 4.062777 1.351120 3.806197 4.069384 21 C 2.869497 4.858674 3.274259 2.401521 3.209157 22 C 1.742964 4.996470 4.690431 2.912735 3.870938 23 C 1.715139 5.974094 7.076094 4.522459 5.441033 24 C 2.543880 6.103761 6.663484 4.951392 5.917077 25 C 3.990660 7.098312 7.705512 6.407428 7.375277 26 C 4.709115 8.059122 9.050645 7.373490 8.331934 27 C 6.084174 9.113421 10.087308 8.707559 9.671479 28 C 6.769670 9.319670 9.961065 9.179271 10.147450 29 C 6.299603 8.512485 8.761837 8.431274 9.386572 30 C 4.982639 7.374530 7.552769 7.046338 8.000676 31 C 8.201105 10.567019 11.214912 10.607690 11.575566 32 H 7.357312 6.851181 5.439707 4.589390 3.644416 33 H 7.422558 7.292123 2.745967 4.936087 4.594107 34 H 3.026954 2.593213 4.474844 2.434873 2.788849 35 H 6.186133 2.682908 4.493112 6.019482 6.368922 36 H 3.735970 5.600765 3.074768 3.328688 4.060502 37 H 2.447357 6.567934 8.110733 5.294505 6.158323 38 H 4.436749 8.158584 9.399841 7.228360 8.158719 39 H 6.782927 9.924757 11.107569 9.500472 10.454158 40 H 7.123286 8.925363 8.891470 9.047896 9.983071 41 H 4.915621 6.880276 6.616045 6.597014 7.520511 42 H 5.281414 6.500102 2.262420 3.352329 3.520837 43 H 4.705988 6.982960 3.837468 2.603224 2.706320 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354725 0.000000 9 N 8.193104 6.625935 6.152854 0.000000 10 N 15.693241 14.242254 13.681131 7.618025 0.000000 11 C 1.354116 1.321324 2.090168 7.821930 15.424072 12 C 1.321297 2.200134 1.341604 7.202012 14.610202 13 C 3.610174 2.432207 1.452574 4.906298 12.358936 14 C 4.482948 2.876429 2.439957 3.780530 11.382289 15 C 4.941097 3.756645 3.294872 3.593194 10.951861 16 C 5.568366 4.251299 4.219066 4.002788 11.078243 17 C 6.191389 5.232387 5.174108 4.760142 11.242319 18 C 6.484455 5.913629 5.553493 4.992493 11.045470 19 C 5.723407 5.400816 4.775231 4.964878 11.291855 20 C 4.792398 4.295019 3.551292 4.490834 11.405501 21 C 5.790025 4.342190 3.767399 2.407426 9.951372 22 C 7.091818 5.398526 5.049790 1.301108 8.877114 23 C 9.195611 7.255017 7.183384 2.306094 7.771034 24 C 9.308321 7.569652 7.258448 1.376635 6.866956 25 C 10.636905 8.983217 8.586843 2.458322 5.391330 26 C 11.812976 10.040190 9.744037 3.736337 4.832209 27 C 13.047814 11.342781 10.980692 4.875521 3.509434 28 C 13.225630 11.695231 11.193600 5.074033 2.595330 29 C 12.193924 10.809536 10.208901 4.227093 3.511474 30 C 10.866862 9.436268 8.869489 2.843551 4.834429 31 C 14.585141 13.101857 12.564238 6.476292 1.159563 32 H 2.149398 2.100321 3.130810 8.575388 16.179219 33 H 2.148496 3.228266 2.129973 7.348366 14.530861 34 H 5.852497 4.212304 4.460745 4.126793 11.210381 35 H 7.532159 6.996745 6.633722 5.386108 10.714061 36 H 6.045077 4.890407 4.045900 2.564175 9.715905 37 H 10.054734 8.032461 8.076550 3.348605 7.733898 38 H 11.852894 9.950629 9.785853 4.090258 5.633897 39 H 13.957024 12.179297 11.879611 5.838732 3.489486 40 H 12.512885 11.286689 10.589098 4.860449 3.493013 41 H 10.091030 8.812222 8.149548 2.474326 5.652045 42 H 3.932234 3.306802 2.067198 4.960433 12.152055 43 H 4.154949 2.790071 2.084566 5.113605 12.451401 11 12 13 14 15 11 C 0.000000 12 C 2.090440 0.000000 13 C 3.480340 2.538729 0.000000 14 C 4.060816 3.615601 1.517732 0.000000 15 C 4.681854 4.131583 2.686966 1.564596 0.000000 16 C 5.077800 5.052513 3.896768 2.591145 1.482953 17 C 5.836120 5.771488 4.998263 3.828768 2.454961 18 C 6.425267 5.926052 5.313557 4.369467 2.813820 19 C 5.884783 5.003777 4.510202 3.881148 2.424732 20 C 4.918010 3.924888 3.181535 2.682993 1.472789 21 C 5.489367 4.801845 2.599157 1.471907 1.581489 22 C 6.617940 6.182810 3.884370 2.622851 2.681231 23 C 8.507581 8.410319 6.087605 4.796175 4.887158 24 C 8.803449 8.386699 6.042099 4.837582 4.724330 25 C 10.204021 9.658346 7.322129 6.191090 5.954639 26 C 11.289094 10.874198 8.488285 7.335765 7.193656 27 C 12.581453 12.067347 9.695438 8.585973 8.361967 28 C 12.893215 12.179302 9.887166 8.853071 8.485720 29 C 11.962901 11.113519 8.911881 7.937471 7.471523 30 C 10.598374 9.810200 7.585624 6.568567 6.140787 31 C 14.290368 13.516416 11.247599 10.248094 9.841686 32 H 1.080138 3.134246 4.462507 4.878384 5.454758 33 H 3.148374 1.079562 2.878858 4.062267 4.430165 34 H 5.124394 5.452079 4.160404 2.760528 2.221777 35 H 7.493505 6.979361 6.341506 5.358498 3.797325 36 H 5.965619 4.905603 2.759030 2.181997 2.211434 37 H 9.279678 9.333735 7.032238 5.738103 5.863477 38 H 11.218056 10.984454 8.576479 7.390477 7.388055 39 H 13.433163 13.002945 10.602673 9.479148 9.311338 40 H 12.390455 11.395975 9.304442 8.417432 7.853863 41 H 9.922478 9.004655 6.886819 5.943946 5.411295 42 H 4.143975 2.666197 1.086726 2.175073 2.895060 43 H 3.901602 3.177457 1.093324 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761750 2.373265 1.346595 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640448 3.725286 4.037636 3.619208 2.644906 22 C 3.104463 4.126688 4.620551 4.559302 3.864350 23 C 4.749754 5.577273 6.283851 6.593609 6.128679 24 C 4.828619 5.531309 5.926212 6.116911 5.737513 25 C 6.068911 6.585919 6.784557 7.001890 6.783422 26 C 7.182658 7.699661 8.008511 8.321964 8.109920 27 C 8.373306 8.778768 8.951102 9.268183 9.157099 28 C 8.609062 8.897391 8.840959 9.080528 9.074403 29 C 7.713276 7.962108 7.756846 7.894321 7.917216 30 C 6.403881 6.757193 6.652836 6.765780 6.685295 31 C 9.967023 10.179497 10.037268 10.281495 10.348283 32 H 5.613257 6.302831 7.021070 6.631288 5.766135 33 H 5.521178 6.145573 6.051203 4.955977 3.929538 34 H 1.082010 2.111355 3.399435 3.843461 3.429402 35 H 3.304121 2.190795 1.088143 2.158567 3.326617 36 H 3.480135 4.377474 4.349928 3.676564 2.713127 37 H 5.576315 6.348220 7.142809 7.558705 7.137744 38 H 7.278287 7.885858 8.377520 8.742651 8.450988 39 H 9.257473 9.672610 9.916373 10.283695 10.164985 40 H 8.175803 8.322924 7.931085 7.993961 8.109393 41 H 5.812480 6.128335 5.869805 5.857810 5.795273 42 H 4.299120 5.240869 5.257939 4.248734 2.947537 43 H 4.684613 5.885937 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032154 2.508934 1.400089 27 C 7.277183 5.973752 4.413338 3.780067 2.421860 28 C 7.448059 6.309129 5.212714 4.271647 2.796002 29 C 6.485981 5.518661 4.950503 3.764364 2.421356 30 C 5.126644 4.133744 3.767913 2.485200 1.399609 31 C 8.826253 7.727455 6.624512 5.707398 4.231768 32 H 6.316480 7.332820 9.050961 9.468568 10.898728 33 H 5.016049 6.466418 8.799974 8.614028 9.790198 34 H 2.971210 3.096391 4.332387 4.714753 6.047626 35 H 4.850402 5.234673 6.645141 6.196298 6.860768 36 H 1.085227 2.126333 4.476436 3.904943 4.939080 37 H 4.931833 3.482611 1.080049 2.210053 2.943450 38 H 6.288680 4.841544 2.741225 2.737984 2.161548 39 H 8.219744 6.866713 5.076362 4.654756 3.404988 40 H 6.946439 6.154465 5.889950 4.632262 3.404487 41 H 4.473649 3.736781 4.030951 2.675085 2.145756 42 H 2.759264 4.155368 6.491049 6.216738 7.364352 43 H 3.070924 4.102890 6.084189 6.130024 7.410163 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925189 13.244529 13.626107 12.746482 11.371694 33 H 11.060851 12.184974 12.180624 11.044747 9.796984 34 H 7.017621 8.281351 8.690371 7.937575 6.609354 35 H 8.038242 8.858735 8.655814 7.581753 6.610535 36 H 6.244451 7.311356 7.309761 6.235526 4.948751 37 H 2.926239 4.256595 5.285913 5.303286 4.303236 38 H 1.084525 2.131927 3.385363 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405000 3.871142 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609020 9.726994 9.768401 8.695790 7.430423 43 H 8.481478 9.702588 9.978556 9.090943 7.778186 31 32 33 34 35 31 C 0.000000 32 H 15.036659 0.000000 33 H 13.469526 4.163365 0.000000 34 H 10.079691 5.524258 6.068538 0.000000 35 H 9.762672 8.060113 7.049507 4.189892 0.000000 36 H 8.627188 6.889808 4.887918 3.980459 5.092433 37 H 6.626447 9.743840 9.777979 5.032206 7.444361 38 H 4.584407 11.783614 11.266194 6.953020 8.479467 39 H 2.673774 14.058537 13.157751 9.085251 9.811644 40 H 2.675435 13.216641 11.232018 8.522282 7.679914 41 H 4.599264 10.741107 8.923793 6.170465 5.859709 42 H 11.075176 5.193274 2.573656 4.776635 6.230785 43 H 11.339725 4.807811 3.535399 4.762999 7.301815 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585213 2.284107 0.000000 39 H 8.302915 4.712428 2.456400 0.000000 40 H 6.564847 6.320954 4.954605 4.299223 0.000000 41 H 4.165118 4.771865 4.293353 4.954500 2.479074 42 H 2.498139 7.499386 8.825806 10.684649 8.971260 43 H 3.209683 6.966420 8.491386 10.557108 9.544183 41 42 43 41 H 0.000000 42 H 6.631346 0.000000 43 H 7.174260 1.778603 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): 0.3240873 0.0641934 0.0618321 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 2862.2130698452 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 = 2862.1789776360 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000025 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1512. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2776 1327. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2423 2000. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001208 -0.000000142 0.000000135 2 9 -0.000000290 -0.000001799 0.000000009 3 9 -0.000001187 0.000000747 -0.000000044 4 8 0.000000870 0.000000502 0.000000089 5 1 0.000001116 0.000000351 -0.000000100 6 7 -0.000000006 0.000001167 0.000000071 7 7 0.000000830 0.000001038 -0.000000046 8 7 0.000000233 0.000001310 0.000000176 9 7 0.000000066 -0.000000098 -0.000000062 10 7 -0.000000767 -0.000001064 -0.000000190 11 6 0.000000463 0.000000998 -0.000000187 12 6 -0.000000206 0.000001611 0.000000053 13 6 0.000000076 0.000001327 0.000000039 14 6 0.000000486 0.000000937 -0.000000000 15 6 -0.000000210 -0.000000152 0.000000069 16 6 -0.000000035 -0.000000595 -0.000000044 17 6 -0.000000489 -0.000001144 -0.000000025 18 6 -0.000001025 -0.000000906 -0.000000050 19 6 -0.000001364 -0.000000738 0.000000029 20 6 -0.000000958 0.000000477 -0.000000340 21 6 -0.000000034 0.000000484 0.000000077 22 6 0.000000419 0.000000122 -0.000000043 23 6 0.000001102 -0.000000458 0.000000143 24 6 0.000000411 -0.000000347 0.000000083 25 6 0.000000201 -0.000000495 0.000000057 26 6 0.000000728 -0.000000638 0.000000018 27 6 0.000000453 -0.000000959 -0.000000001 28 6 -0.000000266 -0.000000826 -0.000000188 29 6 -0.000000791 -0.000000528 -0.000000183 30 6 -0.000000582 -0.000000479 -0.000000079 31 6 -0.000000769 -0.000000788 0.000000442 32 1 0.000000934 0.000000813 -0.000000006 33 1 -0.000000677 0.000001852 -0.000000089 34 1 0.000000498 -0.000000889 0.000000055 35 1 -0.000001540 -0.000001372 -0.000000036 36 1 -0.000000397 0.000000801 -0.000000048 37 1 0.000001482 -0.000000837 0.000000167 38 1 0.000001241 -0.000000863 0.000000128 39 1 0.000000745 -0.000001081 0.000000172 40 1 -0.000001382 -0.000000373 -0.000000075 41 1 -0.000000879 -0.000000165 -0.000000106 42 1 -0.000000313 0.000001555 -0.000000066 43 1 0.000000603 0.000001643 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001852 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000478 RMS 0.000000108 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 26 76 122 DE= 1.27D-11 DEPred=-1.28D-11 R=-9.95D-01 Trust test=-9.95D-01 RLast= 6.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00211 0.00257 0.00421 0.00761 0.00965 Eigenvalues --- 0.01321 0.01556 0.01604 0.01693 0.01817 Eigenvalues --- 0.01927 0.01965 0.01999 0.02018 0.02105 Eigenvalues --- 0.02128 0.02154 0.02159 0.02176 0.02203 Eigenvalues --- 0.02210 0.02230 0.02251 0.02307 0.02379 Eigenvalues --- 0.02437 0.02528 0.02586 0.02619 0.02807 Eigenvalues --- 0.03233 0.03855 0.04253 0.05108 0.05525 Eigenvalues --- 0.05791 0.05993 0.06525 0.06906 0.07371 Eigenvalues --- 0.07589 0.08069 0.09278 0.10831 0.12287 Eigenvalues --- 0.13036 0.14852 0.15694 0.15818 0.15916 Eigenvalues --- 0.15985 0.15998 0.16006 0.16021 0.16159 Eigenvalues --- 0.16431 0.17387 0.18543 0.20104 0.21131 Eigenvalues --- 0.22004 0.22581 0.22881 0.23027 0.23861 Eigenvalues --- 0.24030 0.24439 0.24629 0.24907 0.25011 Eigenvalues --- 0.25765 0.25897 0.26058 0.26730 0.28108 Eigenvalues --- 0.29241 0.29982 0.31004 0.31336 0.32595 Eigenvalues --- 0.33189 0.33740 0.34395 0.34681 0.34875 Eigenvalues --- 0.35008 0.35206 0.35277 0.35332 0.35418 Eigenvalues --- 0.35429 0.35513 0.35624 0.35853 0.35980 Eigenvalues --- 0.36041 0.36421 0.36844 0.40113 0.42173 Eigenvalues --- 0.42536 0.43379 0.44617 0.45850 0.46563 Eigenvalues --- 0.46614 0.47789 0.48177 0.49301 0.50369 Eigenvalues --- 0.50839 0.50950 0.52187 0.52906 0.53909 Eigenvalues --- 0.54285 0.56970 0.57768 0.58664 0.60362 Eigenvalues --- 0.64564 0.67894 1.28528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-2.89358059D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11324839D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 0.00000 0.00000 3.29373 R2 3.24114 0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 -0.00000 0.00000 -0.00001 -0.00001 2.95665 R22 2.78150 0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80237 0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 -0.00000 0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 0.00000 0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 0.00000 0.00000 0.00000 0.00000 2.74417 R29 2.54469 -0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 -0.00000 0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 0.00000 0.00000 0.00000 0.00000 2.79109 R33 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 -0.00000 0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 0.00000 0.00000 0.00000 0.00000 1.55291 A2 1.86620 0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 0.00000 0.00000 0.00000 0.00000 1.79262 A5 1.90881 -0.00000 0.00000 -0.00000 -0.00000 1.90880 A6 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 -0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12358 0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 -0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90441 0.00000 0.00000 -0.00000 -0.00000 1.90440 A18 1.95828 0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 -0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 -0.00000 0.00000 0.00000 0.00000 1.97400 A22 2.01216 0.00000 0.00000 0.00000 0.00000 2.01216 A23 2.00480 0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11732 -0.00000 0.00000 0.00000 0.00000 2.11733 A25 2.10779 0.00000 0.00000 -0.00000 -0.00000 2.10779 A26 2.03243 0.00000 0.00000 0.00001 0.00001 2.03244 A27 2.16533 -0.00000 0.00000 0.00000 0.00000 2.16533 A28 1.94476 0.00000 0.00000 -0.00000 -0.00000 1.94476 A29 2.07638 0.00000 0.00000 -0.00001 -0.00001 2.07637 A30 2.09343 -0.00000 0.00000 0.00000 0.00000 2.09343 A31 2.10027 -0.00000 0.00000 0.00000 0.00000 2.10027 A32 2.08071 0.00000 0.00000 -0.00000 -0.00000 2.08071 A33 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A34 2.11110 0.00000 0.00000 0.00000 0.00000 2.11110 A35 2.07641 -0.00000 0.00000 -0.00000 -0.00000 2.07641 A36 2.07951 -0.00000 0.00000 -0.00000 -0.00000 2.07951 A37 2.02342 -0.00000 0.00000 -0.00001 -0.00001 2.02341 A38 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 A39 2.17382 -0.00000 0.00000 0.00000 0.00000 2.17383 A40 2.14725 0.00000 0.00000 0.00001 0.00001 2.14726 A41 2.06576 -0.00000 0.00000 0.00000 0.00000 2.06576 A42 2.12385 0.00000 0.00000 0.00000 0.00000 2.12386 A43 2.08623 -0.00000 0.00000 -0.00001 -0.00001 2.08623 A44 2.19223 -0.00000 0.00000 -0.00001 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0.00000 0.00000 0.00000 2.07403 A64 2.08966 -0.00000 0.00000 0.00000 0.00000 2.08966 A65 2.10057 0.00000 0.00000 -0.00000 -0.00000 2.10057 A66 2.09294 -0.00000 0.00000 0.00000 0.00000 2.09294 A67 2.09467 -0.00000 0.00000 0.00000 0.00000 2.09467 A68 2.09316 0.00000 0.00000 -0.00000 -0.00000 2.09316 A69 2.09535 0.00000 0.00000 0.00000 0.00000 2.09535 A70 2.09046 -0.00000 0.00000 0.00000 0.00000 2.09046 A71 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A72 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A73 2.10722 0.00000 0.00000 -0.00000 -0.00000 2.10722 A74 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A75 2.09852 -0.00000 0.00000 0.00000 0.00000 2.09852 A76 3.14095 0.00000 0.00000 0.00000 0.00000 3.14096 A77 3.14169 0.00000 0.00000 -0.00000 -0.00000 3.14169 D1 0.00886 -0.00000 0.00000 -0.00000 -0.00000 0.00886 D2 3.13651 -0.00000 0.00000 -0.00002 -0.00002 3.13649 D3 -0.00978 0.00000 0.00000 -0.00000 -0.00000 -0.00978 D4 3.12066 0.00000 0.00000 -0.00000 -0.00000 3.12066 D5 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2.45222 D42 -0.09573 -0.00000 0.00000 0.00001 0.00001 -0.09572 D43 0.07595 0.00000 0.00000 0.00000 0.00000 0.07595 D44 2.66617 0.00000 0.00000 -0.00000 -0.00000 2.66617 D45 -2.38828 0.00000 0.00000 0.00001 0.00001 -2.38827 D46 0.20195 0.00000 0.00000 0.00000 0.00000 0.20195 D47 -2.91367 0.00000 0.00000 -0.00002 -0.00002 -2.91369 D48 0.24498 0.00000 0.00000 -0.00002 -0.00002 0.24496 D49 -0.29316 -0.00000 0.00000 -0.00001 -0.00001 -0.29317 D50 2.86550 -0.00000 0.00000 -0.00001 -0.00001 2.86549 D51 2.25701 -0.00000 0.00000 -0.00002 -0.00002 2.25698 D52 -0.86752 -0.00000 0.00000 -0.00002 -0.00002 -0.86755 D53 0.09157 0.00000 0.00000 0.00003 0.00003 0.09161 D54 3.10549 0.00000 0.00000 0.00002 0.00002 3.10551 D55 -2.48193 -0.00000 0.00000 0.00002 0.00002 -2.48190 D56 0.53199 0.00000 0.00000 0.00001 0.00001 0.53200 D57 1.25761 -0.00000 0.00000 0.00004 0.00004 1.25765 D58 -2.01166 0.00000 0.00000 0.00003 0.00003 -2.01163 D59 -0.21402 0.00000 0.00000 0.00002 0.00002 -0.21400 D60 -2.55878 0.00000 0.00000 0.00001 0.00001 -2.55877 D61 2.28536 0.00000 0.00000 0.00001 0.00001 2.28536 D62 -0.05940 0.00000 0.00000 0.00000 0.00000 -0.05940 D63 3.13514 0.00000 0.00000 0.00000 0.00000 3.13515 D64 -0.20060 0.00000 0.00000 0.00001 0.00001 -0.20060 D65 -0.02372 -0.00000 0.00000 -0.00000 -0.00000 -0.02372 D66 2.92372 -0.00000 0.00000 0.00000 0.00000 2.92372 D67 -2.82753 0.00000 0.00000 0.00001 0.00001 -2.82753 D68 0.50822 0.00000 0.00000 0.00001 0.00001 0.50822 D69 0.50432 0.00000 0.00000 0.00000 0.00000 0.50432 D70 -2.44312 0.00000 0.00000 0.00000 0.00000 -2.44311 D71 -0.26954 -0.00000 0.00000 -0.00000 -0.00000 -0.26954 D72 2.66466 -0.00000 0.00000 -0.00000 -0.00000 2.66465 D73 2.75024 0.00000 0.00000 -0.00002 -0.00002 2.75022 D74 -0.25929 -0.00000 0.00000 -0.00001 -0.00001 -0.25930 D75 -0.08368 0.00000 0.00000 0.00004 0.00004 -0.08363 D76 3.04323 0.00000 0.00000 0.00003 0.00003 3.04326 D77 1.24514 0.00000 0.00000 0.00004 0.00004 1.24518 D78 -1.91113 0.00000 0.00000 0.00002 0.00002 -1.91111 D79 -2.69730 0.00000 0.00000 0.00004 0.00004 -2.69725 D80 0.42961 0.00000 0.00000 0.00003 0.00003 0.42964 D81 0.00920 -0.00000 0.00000 0.00000 0.00000 0.00920 D82 3.13985 -0.00000 0.00000 0.00000 0.00000 3.13985 D83 -3.12008 -0.00000 0.00000 0.00000 0.00000 -3.12008 D84 0.01057 0.00000 0.00000 0.00000 0.00000 0.01057 D85 -2.95257 0.00000 0.00000 0.00005 0.00005 -2.95252 D86 0.18974 0.00000 0.00000 0.00005 0.00005 0.18979 D87 0.20041 0.00000 0.00000 0.00005 0.00005 0.20046 D88 -2.94045 0.00000 0.00000 0.00005 0.00005 -2.94041 D89 -3.13180 -0.00000 0.00000 -0.00000 -0.00000 -3.13180 D90 0.02285 0.00000 0.00000 0.00000 0.00000 0.02286 D91 0.00907 -0.00000 0.00000 0.00000 0.00000 0.00907 D92 -3.11946 0.00000 0.00000 0.00000 0.00000 -3.11945 D93 3.13372 -0.00000 0.00000 -0.00000 -0.00000 3.13372 D94 -0.00710 0.00000 0.00000 -0.00000 -0.00000 -0.00710 D95 -0.00717 -0.00000 0.00000 -0.00000 -0.00000 -0.00717 D96 3.13519 0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00476 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 0.00000 -0.00000 -0.00000 -0.01127 D101 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14137 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000319 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-7.957398D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675990 5.266855 7.282242 2 9 0 -1.112124 8.030683 3.892271 3 9 0 3.895931 9.709990 3.958712 4 8 0 3.114728 5.646239 4.846700 5 1 0 3.306523 5.419900 3.914983 6 7 0 5.274117 7.430701 0.934987 7 7 0 4.410489 6.014504 2.459425 8 7 0 4.980443 7.078930 3.073782 9 7 0 2.050505 7.512689 8.466832 10 7 0 -0.484194 9.387361 15.401906 11 6 0 4.610238 6.276152 1.179762 12 6 0 5.484065 7.909576 2.148422 13 6 0 4.949451 7.185136 4.522137 14 6 0 3.544671 6.939811 5.041676 15 6 0 2.434319 8.036724 4.932844 16 6 0 1.071783 7.565237 4.585928 17 6 0 0.122045 8.444108 4.215717 18 6 0 0.362465 9.864397 4.399341 19 6 0 1.650056 10.255227 4.347626 20 6 0 2.671546 9.404785 4.441677 21 6 0 3.085500 7.562567 6.293815 22 6 0 2.306309 6.890302 7.353243 23 6 0 1.026426 5.483205 8.854807 24 6 0 1.324885 6.728196 9.334686 25 6 0 0.937749 7.281966 10.646716 26 6 0 0.400457 6.469907 11.652760 27 6 0 0.031023 7.006625 12.875491 28 6 0 0.201097 8.375242 13.112424 29 6 0 0.743835 9.195435 12.117768 30 6 0 1.107931 8.648389 10.897379 31 6 0 -0.177939 8.935535 14.378848 32 1 0 4.264330 5.609145 0.403780 33 1 0 5.980276 8.834774 2.399893 34 1 0 0.846344 6.508879 4.649428 35 1 0 -0.458719 10.489199 4.744787 36 1 0 3.720716 8.340015 6.705875 37 1 0 0.459422 4.694664 9.327266 38 1 0 0.277709 5.404617 11.490632 39 1 0 -0.382931 6.371176 13.650082 40 1 0 0.876244 10.255219 12.303977 41 1 0 1.529174 9.276692 10.121781 42 1 0 5.323225 8.167788 4.797209 43 1 0 5.598889 6.417454 4.951384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186929 0.000000 3 F 5.976240 5.282528 0.000000 4 O 2.854079 4.945986 4.232360 0.000000 5 H 3.744395 5.132363 4.330610 0.977809 0.000000 6 N 7.610283 7.063256 4.029574 4.811316 4.098185 7 N 5.594286 6.051222 4.021100 2.741113 1.921183 8 N 5.649262 6.220541 2.980225 2.945629 2.502400 9 N 2.566571 5.585441 5.343863 4.209698 5.164947 10 N 9.358093 11.606316 12.257091 11.762678 12.730266 11 C 6.846076 6.571264 4.474822 4.009959 3.148694 12 C 6.916757 6.823883 3.006793 4.244662 3.749788 13 C 4.691858 6.152591 2.793249 2.416559 2.486746 14 C 3.363167 4.919032 2.995010 1.377024 1.906903 15 C 3.710379 3.695955 2.425914 2.486925 2.940161 16 C 3.594126 2.338215 3.601274 2.814992 3.169653 17 C 4.681160 1.341160 3.988825 4.145161 4.401951 18 C 5.583355 2.407081 3.564179 5.056474 5.353095 19 C 5.787616 3.575693 2.343607 4.861801 5.129469 20 C 5.116875 4.062777 1.351119 3.806195 4.069387 21 C 2.869496 4.858662 3.274282 2.401522 3.209161 22 C 1.742965 4.996447 4.690456 2.912730 3.870935 23 C 1.715138 5.974095 7.076123 4.522445 5.441021 24 C 2.543879 6.103718 6.663518 4.951383 5.917069 25 C 3.990659 7.098245 7.705552 6.407420 7.375270 26 C 4.709113 8.059101 9.050682 7.373476 8.331922 27 C 6.084172 9.113381 10.087350 8.707547 9.671468 28 C 6.769667 9.319576 9.961114 9.179264 10.147444 29 C 6.299601 8.512346 8.761888 8.431273 9.386571 30 C 4.982638 7.374398 7.552817 7.046337 8.000675 31 C 8.201102 10.566918 11.214964 10.607684 11.575562 32 H 7.357303 6.851253 5.439686 4.589389 3.644414 33 H 7.422551 7.292181 2.745981 4.936090 4.594107 34 H 3.026987 2.593216 4.474838 2.434877 2.788865 35 H 6.186157 2.682913 4.493113 6.019482 6.368941 36 H 3.735963 5.600750 3.074807 3.328691 4.060505 37 H 2.447358 6.567949 8.110762 5.294490 6.158308 38 H 4.436746 8.158613 9.399872 7.228340 8.158701 39 H 6.782924 9.924745 11.107610 9.500457 10.454145 40 H 7.123285 8.925187 8.891526 9.047899 9.983074 41 H 4.915621 6.880101 6.616095 6.597018 7.520515 42 H 5.281394 6.500109 2.262439 3.352330 3.520837 43 H 4.705945 6.982974 3.837481 2.603227 2.706322 6 7 8 9 10 6 N 0.000000 7 N 2.252860 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193112 6.625935 6.152859 0.000000 10 N 15.693260 14.242257 13.681146 7.618028 0.000000 11 C 1.354117 1.321324 2.090171 7.821934 15.424080 12 C 1.321297 2.200133 1.341603 7.202024 14.610229 13 C 3.610174 2.432209 1.452574 4.906302 12.358951 14 C 4.482951 2.876430 2.439959 3.780531 11.382294 15 C 4.941111 3.756651 3.294879 3.593188 10.951858 16 C 5.568400 4.251323 4.219088 4.002759 11.078203 17 C 6.191448 5.232427 5.174143 4.760092 11.242245 18 C 6.484516 5.913666 5.553526 4.992443 11.045398 19 C 5.723450 5.400836 4.775251 4.964849 11.291825 20 C 4.792417 4.295026 3.551302 4.490835 11.405508 21 C 5.790032 4.342193 3.767403 2.407427 9.951377 22 C 7.091821 5.398523 5.049788 1.301108 8.877115 23 C 9.195606 7.255003 7.183372 2.306094 7.771030 24 C 9.308324 7.569645 7.258446 1.376636 6.866955 25 C 10.636912 8.983213 8.586846 2.458323 5.391330 26 C 11.812974 10.040177 9.744026 3.736334 4.832209 27 C 13.047816 11.342771 10.980687 4.875519 3.509433 28 C 13.225644 11.695232 11.193610 5.074035 2.595330 29 C 12.193947 10.809546 10.208924 4.227098 3.511474 30 C 10.866882 9.436276 8.869511 2.843558 4.834429 31 C 14.585158 13.101860 12.564251 6.476294 1.159563 32 H 2.149399 2.100322 3.130814 8.575389 16.179220 33 H 2.148496 3.228266 2.129973 7.348384 14.530900 34 H 5.852521 4.212322 4.460761 4.126767 11.210342 35 H 7.532224 6.996782 6.633753 5.386041 10.713957 36 H 6.045086 4.890412 4.045905 2.564184 9.715922 37 H 10.054727 8.032444 8.076535 3.348605 7.733890 38 H 11.852880 9.950605 9.785827 4.090250 5.633898 39 H 13.957021 12.179282 11.879597 5.838728 3.489486 40 H 12.512918 11.286707 10.589134 4.860457 3.493012 41 H 10.091059 8.812238 8.149583 2.474338 5.652045 42 H 3.932235 3.306803 2.067199 4.960441 12.152081 43 H 4.154948 2.790076 2.084566 5.113604 12.451412 11 12 13 14 15 11 C 0.000000 12 C 2.090442 0.000000 13 C 3.480343 2.538730 0.000000 14 C 4.060819 3.615606 1.517732 0.000000 15 C 4.681865 4.131600 2.686964 1.564591 0.000000 16 C 5.077831 5.052547 3.896776 2.591147 1.482955 17 C 5.836174 5.771541 4.998275 3.828771 2.454962 18 C 6.425322 5.926106 5.313563 4.369466 2.813821 19 C 5.884818 5.003819 4.510202 3.881141 2.424727 20 C 4.918024 3.924911 3.181536 2.682992 1.472791 21 C 5.489374 4.801854 2.599155 1.471909 1.581488 22 C 6.617941 6.182816 3.884365 2.622849 2.681231 23 C 8.507572 8.410316 6.087588 4.796168 4.887169 24 C 8.803447 8.386706 6.042095 4.837579 4.724331 25 C 10.204021 9.658358 7.322131 6.191090 5.954638 26 C 11.289087 10.874197 8.488267 7.335757 7.193663 27 C 12.581449 12.067352 9.695428 8.585968 8.361972 28 C 12.893220 12.179324 9.887176 8.853074 8.485717 29 C 11.962913 11.113554 8.911910 7.937482 7.471512 30 C 10.598384 9.810231 7.585651 6.568577 6.140775 31 C 14.290375 13.516441 11.247612 10.248099 9.841684 32 H 1.080138 3.134248 4.462511 4.878386 5.454769 33 H 3.148376 1.079563 2.878858 4.062274 4.430185 34 H 5.124416 5.452104 4.160410 2.760531 2.221778 35 H 7.493563 6.979416 6.341507 5.358492 3.797323 36 H 5.965627 4.905615 2.759030 2.182000 2.211435 37 H 9.279666 9.333729 7.032217 5.738095 5.863491 38 H 11.218040 10.984437 8.576442 7.390460 7.388068 39 H 13.433155 13.002942 10.602651 9.479139 9.311347 40 H 12.390474 11.396023 9.304486 8.417449 7.853847 41 H 9.922495 9.004700 6.886865 5.943964 5.411273 42 H 4.143978 2.666198 1.086727 2.175073 2.895056 43 H 3.901606 3.177453 1.093325 2.121514 3.554840 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413313 1.452150 0.000000 19 C 2.761745 2.373261 1.346592 0.000000 20 C 2.442128 2.733846 2.354758 1.332494 0.000000 21 C 2.640444 3.725274 4.037619 3.619194 2.644908 22 C 3.104453 4.126668 4.620530 4.559289 3.864355 23 C 4.749763 5.577276 6.283857 6.593617 6.128697 24 C 4.828603 5.531277 5.926182 6.116899 5.737523 25 C 6.068885 6.585870 6.784511 7.001870 6.783430 26 C 7.182656 7.699648 8.008501 8.321966 8.109937 27 C 8.373296 8.778742 8.951079 9.268179 9.157115 28 C 8.609027 8.897324 8.840895 9.080501 9.074411 29 C 7.713217 7.962005 7.756743 7.894270 7.917215 30 C 6.403823 6.757093 6.652735 6.765729 6.685291 31 C 9.966986 10.179426 10.037199 10.281466 10.348291 32 H 5.613289 6.302888 7.021127 6.631322 5.766147 33 H 5.521212 6.145625 6.051257 4.956023 3.929566 34 H 1.082010 2.111356 3.399438 3.843456 3.429401 35 H 3.304122 2.190799 1.088143 2.158567 3.326618 36 H 3.480131 4.377460 4.349907 3.676549 2.713133 37 H 5.576331 6.348235 7.142827 7.558722 7.137767 38 H 7.278309 7.885881 8.377543 8.742671 8.451011 39 H 9.257476 9.672605 9.916371 10.283704 10.165006 40 H 8.175728 8.322793 7.930950 7.993891 8.109384 41 H 5.812397 6.128197 5.869661 5.857730 5.795257 42 H 4.299124 5.240873 5.257938 4.248729 2.947536 43 H 4.684620 5.885945 6.293354 5.539523 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611488 2.217113 1.367248 0.000000 25 C 4.862029 3.587941 2.540541 1.475790 0.000000 26 C 6.092755 4.721742 3.032154 2.508933 1.400088 27 C 7.277181 5.973749 4.413336 3.780066 2.421859 28 C 7.448064 6.309130 5.212710 4.271646 2.796001 29 C 6.485992 5.518665 4.950498 3.764364 2.421355 30 C 5.126656 4.133749 3.767909 2.485200 1.399609 31 C 8.826258 7.727457 6.624508 5.707398 4.231768 32 H 6.316487 7.332820 9.050952 9.468564 10.898725 33 H 5.016060 6.466427 8.799975 8.614041 9.790218 34 H 2.971210 3.096384 4.332395 4.714737 6.047601 35 H 4.850376 5.234642 6.645141 6.196254 6.860702 36 H 1.085227 2.126335 4.476435 3.904948 4.939089 37 H 4.931834 3.482612 1.080050 2.210053 2.943446 38 H 6.288669 4.841536 2.741228 2.737981 2.161548 39 H 8.219739 6.866709 5.076361 4.654754 3.404988 40 H 6.946455 6.154471 5.889945 4.632262 3.404487 41 H 4.473668 3.736789 4.030946 2.675085 2.145756 42 H 2.759263 4.155365 6.491037 6.216739 7.364361 43 H 3.070917 4.102877 6.084156 6.130010 7.410156 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925182 13.244523 13.626106 12.746485 11.371696 33 H 11.060855 12.184986 12.180656 11.044795 9.797028 34 H 7.017620 8.281341 8.690336 7.937518 6.609298 35 H 8.038220 8.858696 8.655721 7.581610 6.610398 36 H 6.244445 7.311355 7.309776 6.235556 4.948782 37 H 2.926240 4.256593 5.285906 5.303276 4.303227 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871143 40 H 3.870277 3.405053 2.154931 1.084135 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609008 9.726990 9.768420 8.695830 7.430461 43 H 8.481444 9.702563 9.978560 9.090974 7.778216 31 32 33 34 35 31 C 0.000000 32 H 15.036660 0.000000 33 H 13.469563 4.163367 0.000000 34 H 10.079654 5.524281 6.068563 0.000000 35 H 9.762573 8.060177 7.049561 4.189896 0.000000 36 H 8.627205 6.889816 4.887932 3.980458 5.092400 37 H 6.626439 9.743829 9.777978 5.032222 7.444376 38 H 4.584407 11.783602 11.266179 6.953044 8.479489 39 H 2.673773 14.058529 13.157753 9.085254 9.811632 40 H 2.675436 13.216649 11.232082 8.522210 7.679728 41 H 4.599265 10.741113 8.923853 6.170388 5.859518 42 H 11.075199 5.193277 2.573657 4.776638 6.230776 43 H 11.339733 4.807818 3.535393 4.763006 7.301809 36 37 38 39 40 36 H 0.000000 37 H 5.549443 0.000000 38 H 6.585193 2.284120 0.000000 39 H 8.302907 4.712429 2.456401 0.000000 40 H 6.564889 6.320943 4.954606 4.299223 0.000000 41 H 4.165169 4.771855 4.293353 4.954501 2.479075 42 H 2.498140 7.499372 8.825772 10.684633 8.971319 43 H 3.209675 6.966382 8.491323 10.557067 9.544236 41 42 43 41 H 0.000000 42 H 6.631407 0.000000 43 H 7.174318 1.778603 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): 0.3240878 0.0641936 0.0618319 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 2862.2128123561 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 = 2862.1787201545 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000034 0.000029 -0.000019 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3451 1166. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2145 1827. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000000917 -0.000000253 -0.000000125 2 9 -0.000000424 -0.000001973 0.000000045 3 9 -0.000001316 0.000000414 0.000000094 4 8 0.000001131 0.000000137 -0.000000090 5 1 0.000000983 0.000000685 0.000000166 6 7 0.000001056 0.000001174 -0.000000309 7 7 0.000000168 0.000000642 0.000001054 8 7 0.000000398 0.000000265 -0.000001181 9 7 -0.000000028 0.000000158 0.000000428 10 7 -0.000000871 -0.000001009 0.000000150 11 6 0.000000809 0.000002316 0.000000692 12 6 -0.000001303 0.000002057 -0.000000338 13 6 0.000000250 0.000001080 0.000000033 14 6 0.000000840 0.000000841 -0.000000105 15 6 -0.000001088 0.000000454 -0.000000053 16 6 0.000000403 -0.000000904 -0.000000101 17 6 -0.000000369 -0.000000457 -0.000000080 18 6 -0.000001770 -0.000001788 -0.000000067 19 6 -0.000000934 0.000000283 -0.000000184 20 6 -0.000000536 -0.000000154 0.000000013 21 6 0.000000178 0.000000419 -0.000000076 22 6 0.000000448 -0.000000347 0.000000081 23 6 0.000001135 -0.000000591 0.000000273 24 6 0.000000576 -0.000000202 -0.000000113 25 6 0.000000203 -0.000000397 -0.000000061 26 6 0.000000651 -0.000000881 0.000000094 27 6 0.000000213 -0.000001066 0.000000116 28 6 -0.000000338 -0.000000786 0.000000108 29 6 -0.000000658 -0.000000361 0.000000011 30 6 -0.000000519 -0.000000414 -0.000000134 31 6 -0.000000546 -0.000000832 -0.000000295 32 1 0.000000994 0.000000854 0.000000312 33 1 -0.000000731 0.000001778 -0.000000171 34 1 0.000000506 -0.000000683 0.000000156 35 1 -0.000001448 -0.000001480 -0.000000043 36 1 -0.000000344 0.000000663 -0.000000175 37 1 0.000001534 -0.000000657 -0.000000012 38 1 0.000001184 -0.000000649 0.000000090 39 1 0.000000707 -0.000000959 0.000000021 40 1 -0.000001311 -0.000000527 -0.000000082 41 1 -0.000000854 -0.000000260 0.000000024 42 1 -0.000000378 0.000001578 -0.000000192 43 1 0.000000481 0.000001828 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002316 RMS 0.000000774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001022 RMS 0.000000232 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 26 60 76 95 123 DE= 4.41D-11 DEPred=-7.96D-11 R=-5.54D-01 Trust test=-5.54D-01 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00237 0.00328 0.00390 0.00582 0.00940 Eigenvalues --- 0.01315 0.01554 0.01627 0.01686 0.01818 Eigenvalues --- 0.01931 0.01962 0.02003 0.02015 0.02105 Eigenvalues --- 0.02126 0.02153 0.02158 0.02178 0.02203 Eigenvalues --- 0.02209 0.02232 0.02253 0.02297 0.02382 Eigenvalues --- 0.02476 0.02532 0.02581 0.02616 0.02901 Eigenvalues --- 0.03208 0.03821 0.04453 0.05061 0.05464 Eigenvalues --- 0.05791 0.06102 0.06551 0.06918 0.07465 Eigenvalues --- 0.07526 0.08053 0.09271 0.10824 0.12293 Eigenvalues --- 0.13015 0.14940 0.15689 0.15811 0.15905 Eigenvalues --- 0.15983 0.15999 0.16006 0.16015 0.16153 Eigenvalues --- 0.16424 0.17354 0.18719 0.20157 0.21176 Eigenvalues --- 0.22002 0.22596 0.22862 0.23024 0.23855 Eigenvalues --- 0.24059 0.24490 0.24611 0.24910 0.25007 Eigenvalues --- 0.25872 0.25936 0.26052 0.26995 0.28076 Eigenvalues --- 0.29205 0.29981 0.30932 0.31336 0.32803 Eigenvalues --- 0.33217 0.33675 0.34380 0.34682 0.34940 Eigenvalues --- 0.35011 0.35209 0.35280 0.35335 0.35419 Eigenvalues --- 0.35432 0.35512 0.35618 0.35850 0.35977 Eigenvalues --- 0.36046 0.36448 0.36666 0.40151 0.42226 Eigenvalues --- 0.42535 0.43759 0.44564 0.45851 0.46431 Eigenvalues --- 0.46622 0.48025 0.48345 0.49203 0.50271 Eigenvalues --- 0.50772 0.50992 0.52156 0.52913 0.53953 Eigenvalues --- 0.54288 0.56911 0.57753 0.58656 0.60473 Eigenvalues --- 0.64533 0.68860 1.28518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-4.58361396D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.37162702D-03 Quartic linear search produced a step of -0.71366. Iteration 1 RMS(Cart)= 0.00004041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 0.00000 -0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 -0.00000 -0.00000 0.00000 -0.00000 1.84779 R6 2.60220 0.00000 -0.00000 0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 -0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 -0.00000 0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 -0.00000 -0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 0.00000 0.00000 -0.00000 0.00000 2.19126 R16 2.04117 -0.00000 -0.00000 0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 -0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 -0.00000 -0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 -0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.95665 -0.00000 0.00001 0.00000 0.00001 2.95666 R22 2.78150 0.00000 -0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 -0.00000 -0.00000 -0.00000 -0.00001 2.80237 R24 2.78317 -0.00000 -0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 0.00000 0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 -0.00000 -0.00000 0.00000 -0.00000 2.04470 R28 2.74417 -0.00000 -0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54469 R30 2.05629 -0.00000 -0.00000 0.00000 0.00000 2.05629 R31 2.51805 0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 0.00000 -0.00000 0.00000 0.00000 2.79109 R33 2.05078 -0.00000 -0.00000 0.00000 -0.00000 2.05078 R34 2.58372 0.00000 0.00000 -0.00000 0.00000 2.58372 R35 2.04100 -0.00000 -0.00000 0.00000 -0.00000 2.04100 R36 2.78884 0.00000 0.00000 -0.00000 0.00000 2.78884 R37 2.64578 0.00000 0.00000 -0.00000 0.00000 2.64578 R38 2.64488 -0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 -0.00000 -0.00000 0.00000 -0.00000 2.04946 R41 2.64438 0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 -0.00000 -0.00000 0.00000 -0.00000 2.04854 R43 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71321 -0.00000 -0.00000 0.00000 0.00000 2.71321 R45 2.61928 0.00000 0.00000 -0.00000 0.00000 2.61928 R46 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 R47 2.04733 -0.00000 -0.00000 0.00000 -0.00000 2.04733 A1 1.55291 -0.00000 -0.00000 0.00000 -0.00000 1.55291 A2 1.86620 -0.00000 -0.00000 -0.00000 -0.00000 1.86620 A3 1.79354 -0.00000 -0.00000 0.00000 -0.00000 1.79354 A4 1.79262 -0.00000 -0.00000 -0.00000 -0.00000 1.79261 A5 1.90880 0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 -0.00000 -0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 -0.00000 -0.00000 0.00000 -0.00000 2.27901 A8 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 -0.00000 0.00000 2.00206 A10 2.15754 -0.00000 -0.00000 0.00000 -0.00000 2.15754 A11 2.12359 -0.00000 -0.00000 0.00000 -0.00000 2.12359 A12 1.92772 0.00000 -0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 -0.00000 -0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 -0.00000 -0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 -0.00000 -0.00000 0.00000 0.00000 1.88721 A17 1.90440 0.00000 0.00000 -0.00000 0.00000 1.90440 A18 1.95828 0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 -0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 0.00000 -0.00000 -0.00000 -0.00000 1.97400 A22 2.01216 -0.00000 -0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 0.00000 -0.00000 -0.00000 -0.00000 2.00480 A24 2.11733 -0.00000 -0.00000 0.00000 -0.00000 2.11733 A25 2.10779 -0.00000 0.00000 0.00000 0.00001 2.10779 A26 2.03244 0.00000 -0.00000 -0.00000 -0.00001 2.03243 A27 2.16533 -0.00000 -0.00000 -0.00000 -0.00000 2.16532 A28 1.94476 0.00000 0.00000 0.00000 0.00000 1.94476 A29 2.07637 0.00000 0.00001 0.00000 0.00001 2.07638 A30 2.09343 -0.00000 -0.00000 -0.00000 -0.00000 2.09343 A31 2.10027 -0.00000 -0.00000 0.00000 0.00000 2.10028 A32 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 A33 2.10207 0.00000 -0.00000 -0.00000 -0.00000 2.10207 A34 2.11110 -0.00000 -0.00000 -0.00000 -0.00000 2.11110 A35 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 A36 2.07951 -0.00000 0.00000 -0.00000 0.00000 2.07951 A37 2.02341 0.00000 0.00000 0.00000 0.00001 2.02342 A38 2.06780 -0.00000 -0.00000 -0.00000 -0.00000 2.06780 A39 2.17383 -0.00000 -0.00000 -0.00000 -0.00000 2.17382 A40 2.14726 -0.00000 -0.00001 -0.00000 -0.00001 2.14725 A41 2.06576 -0.00000 -0.00000 -0.00000 -0.00000 2.06576 A42 2.12386 0.00000 -0.00000 -0.00000 -0.00000 2.12385 A43 2.08623 0.00000 0.00000 0.00000 0.00001 2.08623 A44 2.19222 0.00000 0.00000 0.00000 0.00000 2.19222 A45 2.03031 -0.00000 -0.00000 -0.00000 -0.00000 2.03031 A46 2.13710 -0.00000 -0.00000 0.00000 0.00000 2.13710 A47 1.93155 0.00000 -0.00000 -0.00000 -0.00000 1.93155 A48 1.94176 -0.00000 -0.00000 -0.00000 -0.00000 1.94176 A49 1.99250 0.00000 0.00000 -0.00000 0.00000 1.99250 A50 2.19631 0.00000 0.00000 0.00000 0.00000 2.19631 A51 2.09429 -0.00000 -0.00000 -0.00000 -0.00000 2.09429 A52 1.93264 0.00000 0.00000 -0.00000 -0.00000 1.93264 A53 2.10343 -0.00000 -0.00000 0.00000 -0.00000 2.10343 A54 2.24705 -0.00000 0.00000 -0.00000 0.00000 2.24705 A55 1.99622 -0.00000 -0.00000 0.00000 0.00000 1.99622 A56 2.07705 -0.00000 -0.00000 0.00000 -0.00000 2.07704 A57 2.20987 0.00000 0.00000 -0.00000 0.00000 2.20988 A58 2.11982 0.00000 0.00000 -0.00000 0.00000 2.11982 A59 2.08709 -0.00000 -0.00000 -0.00000 -0.00000 2.08709 A60 2.07627 -0.00000 -0.00000 0.00000 -0.00000 2.07627 A61 2.10805 -0.00000 0.00000 -0.00000 0.00000 2.10805 A62 2.10103 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A63 2.07403 0.00000 -0.00000 0.00000 0.00000 2.07403 A64 2.08966 -0.00000 -0.00000 -0.00000 -0.00000 2.08966 A65 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A66 2.09294 -0.00000 -0.00000 -0.00000 -0.00000 2.09294 A67 2.09467 0.00000 -0.00000 0.00000 0.00000 2.09467 A68 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A69 2.09535 -0.00000 -0.00000 -0.00000 -0.00000 2.09534 A70 2.09046 -0.00000 -0.00000 -0.00000 -0.00000 2.09046 A71 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A72 2.10013 0.00000 -0.00000 0.00000 0.00000 2.10013 A73 2.10722 0.00000 0.00000 -0.00000 0.00000 2.10722 A74 2.07744 -0.00000 -0.00000 0.00000 0.00000 2.07744 A75 2.09852 -0.00000 -0.00000 0.00000 -0.00000 2.09852 A76 3.14096 -0.00000 -0.00000 0.00000 -0.00000 3.14096 A77 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 D1 0.00886 0.00000 0.00000 -0.00000 -0.00000 0.00885 D2 3.13649 0.00000 0.00001 0.00000 0.00001 3.13651 D3 -0.00978 0.00000 0.00000 0.00000 0.00000 -0.00978 D4 3.12066 -0.00000 0.00000 -0.00000 -0.00000 3.12066 D5 -0.84428 0.00000 -0.00000 -0.00000 -0.00001 -0.84429 D6 1.69930 -0.00000 -0.00001 -0.00001 -0.00001 1.69928 D7 2.92279 -0.00000 -0.00001 -0.00001 -0.00002 2.92277 D8 -0.00841 -0.00000 -0.00000 -0.00000 -0.00000 -0.00841 D9 3.13385 -0.00000 -0.00000 -0.00000 -0.00000 3.13385 D10 0.00781 0.00000 0.00001 0.00000 0.00001 0.00781 D11 -3.12800 0.00000 -0.00000 0.00000 0.00000 -3.12800 D12 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D13 3.12076 0.00000 0.00000 -0.00000 -0.00000 3.12076 D14 0.00545 0.00000 -0.00000 0.00000 -0.00000 0.00545 D15 -3.13680 -0.00000 -0.00000 -0.00000 -0.00000 -3.13680 D16 -0.00508 -0.00000 -0.00001 -0.00000 -0.00001 -0.00509 D17 3.13099 -0.00000 -0.00000 -0.00000 -0.00000 3.13099 D18 -3.12315 -0.00000 -0.00000 0.00000 -0.00000 -3.12315 D19 0.01292 0.00000 0.00000 0.00000 0.00000 0.01292 D20 -0.84888 -0.00000 -0.00001 -0.00000 -0.00001 -0.84889 D21 -2.99768 0.00000 -0.00001 -0.00000 -0.00001 -2.99769 D22 1.21139 0.00000 -0.00001 -0.00000 -0.00001 1.21138 D23 2.26707 -0.00000 -0.00001 -0.00001 -0.00002 2.26706 D24 0.11828 -0.00000 -0.00001 -0.00001 -0.00002 0.11826 D25 -1.95584 -0.00000 -0.00001 -0.00001 -0.00002 -1.95586 D26 -0.00529 -0.00000 -0.00000 0.00000 0.00000 -0.00529 D27 -3.13382 -0.00000 -0.00001 -0.00000 -0.00001 -3.13383 D28 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D29 -3.13413 0.00000 0.00000 0.00000 0.00000 -3.13413 D30 1.16499 0.00000 0.00000 0.00001 0.00001 1.16500 D31 -1.33828 0.00000 0.00001 0.00001 0.00002 -1.33826 D32 -2.64307 0.00000 0.00001 0.00001 0.00002 -2.64305 D33 -3.01131 -0.00000 0.00000 0.00001 0.00001 -3.01130 D34 0.76860 -0.00000 0.00001 0.00001 0.00002 0.76862 D35 -0.53619 -0.00000 0.00001 0.00001 0.00002 -0.53617 D36 -0.91171 -0.00000 0.00000 0.00001 0.00001 -0.91169 D37 2.86821 0.00000 0.00001 0.00001 0.00002 2.86823 D38 1.56341 0.00000 0.00001 0.00001 0.00002 1.56343 D39 -0.03815 0.00000 -0.00001 -0.00001 -0.00002 -0.03817 D40 -2.58610 0.00000 -0.00000 0.00000 -0.00000 -2.58610 D41 2.45222 0.00000 -0.00001 -0.00001 -0.00002 2.45220 D42 -0.09572 0.00000 -0.00001 -0.00000 -0.00001 -0.09573 D43 0.07595 -0.00000 -0.00000 0.00001 0.00001 0.07596 D44 2.66617 -0.00000 0.00000 0.00000 0.00001 2.66618 D45 -2.38827 -0.00000 -0.00000 0.00000 -0.00000 -2.38827 D46 0.20195 -0.00000 -0.00000 0.00000 -0.00000 0.20195 D47 -2.91369 0.00000 0.00002 0.00002 0.00004 -2.91366 D48 0.24496 0.00000 0.00001 0.00002 0.00003 0.24500 D49 -0.29317 -0.00000 0.00001 0.00001 0.00002 -0.29315 D50 2.86549 -0.00000 0.00001 0.00001 0.00002 2.86550 D51 2.25698 -0.00000 0.00002 0.00002 0.00004 2.25702 D52 -0.86755 0.00000 0.00002 0.00002 0.00004 -0.86751 D53 0.09161 0.00000 -0.00002 -0.00003 -0.00005 0.09155 D54 3.10551 0.00000 -0.00002 -0.00002 -0.00004 3.10547 D55 -2.48190 0.00000 -0.00002 -0.00002 -0.00004 -2.48194 D56 0.53200 0.00000 -0.00001 -0.00001 -0.00002 0.53198 D57 1.25765 -0.00000 -0.00003 -0.00003 -0.00006 1.25759 D58 -2.01163 -0.00000 -0.00002 -0.00002 -0.00004 -2.01168 D59 -0.21400 -0.00000 -0.00001 -0.00001 -0.00002 -0.21402 D60 -2.55877 -0.00000 -0.00001 -0.00001 -0.00002 -2.55878 D61 2.28536 -0.00000 -0.00000 0.00000 -0.00000 2.28536 D62 -0.05940 0.00000 -0.00000 0.00000 0.00000 -0.05940 D63 3.13515 0.00000 -0.00000 -0.00000 -0.00000 3.13514 D64 -0.20060 0.00000 -0.00000 -0.00001 -0.00001 -0.20061 D65 -0.02372 0.00000 0.00000 -0.00000 -0.00000 -0.02372 D66 2.92372 -0.00000 -0.00000 -0.00000 -0.00001 2.92372 D67 -2.82753 -0.00000 -0.00000 -0.00000 -0.00001 -2.82753 D68 0.50822 -0.00000 -0.00001 -0.00000 -0.00001 0.50822 D69 0.50432 0.00000 -0.00000 0.00000 -0.00000 0.50432 D70 -2.44311 0.00000 -0.00000 0.00000 -0.00000 -2.44311 D71 -0.26954 -0.00000 0.00000 -0.00000 0.00000 -0.26954 D72 2.66465 -0.00000 0.00000 -0.00000 0.00000 2.66466 D73 2.75022 -0.00000 0.00001 0.00002 0.00003 2.75025 D74 -0.25930 0.00000 0.00000 0.00001 0.00001 -0.25928 D75 -0.08363 -0.00000 -0.00003 -0.00001 -0.00004 -0.08367 D76 3.04326 0.00000 -0.00002 -0.00000 -0.00002 3.04323 D77 1.24518 -0.00000 -0.00003 -0.00000 -0.00003 1.24515 D78 -1.91111 0.00000 -0.00001 -0.00000 -0.00002 -1.91113 D79 -2.69725 -0.00000 -0.00003 -0.00001 -0.00004 -2.69729 D80 0.42964 -0.00000 -0.00002 -0.00000 -0.00002 0.42961 D81 0.00920 -0.00000 -0.00000 -0.00000 -0.00000 0.00920 D82 3.13985 -0.00000 -0.00000 -0.00000 -0.00000 3.13985 D83 -3.12008 0.00000 -0.00000 0.00000 0.00000 -3.12008 D84 0.01057 -0.00000 -0.00000 0.00000 -0.00000 0.01057 D85 -2.95252 -0.00000 -0.00004 0.00002 -0.00001 -2.95254 D86 0.18979 -0.00000 -0.00003 0.00002 -0.00001 0.18978 D87 0.20046 -0.00000 -0.00003 0.00002 -0.00001 0.20045 D88 -2.94041 -0.00000 -0.00003 0.00003 -0.00001 -2.94042 D89 -3.13180 0.00000 0.00000 0.00000 0.00000 -3.13180 D90 0.02286 0.00000 -0.00000 0.00000 0.00000 0.02286 D91 0.00907 0.00000 -0.00000 0.00000 -0.00000 0.00907 D92 -3.11945 -0.00000 -0.00000 0.00000 -0.00000 -3.11945 D93 3.13372 -0.00000 0.00000 -0.00000 -0.00000 3.13372 D94 -0.00710 -0.00000 0.00000 -0.00000 -0.00000 -0.00710 D95 -0.00717 0.00000 0.00000 -0.00000 0.00000 -0.00717 D96 3.13519 -0.00000 0.00000 0.00000 0.00000 3.13519 D97 -0.00476 -0.00000 -0.00000 0.00000 0.00000 -0.00476 D98 -3.13999 -0.00000 -0.00000 0.00000 -0.00000 -3.13999 D99 3.12396 0.00000 0.00000 -0.00000 0.00000 3.12396 D100 -0.01127 0.00000 0.00000 -0.00000 0.00000 -0.01127 D101 -0.00155 0.00000 0.00000 -0.00000 0.00000 -0.00155 D102 -3.13956 -0.00000 -0.00000 -0.00000 -0.00000 -3.13956 D103 3.13370 0.00000 0.00000 -0.00000 0.00000 3.13370 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 -0.00000 -0.00000 -0.00000 -0.00000 -3.13986 D107 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D108 -0.00186 0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 -0.00000 -0.00000 0.00000 -0.00000 0.00100 D110 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 -0.00000 -0.00000 0.00000 0.00000 -3.13890 D112 0.00191 0.00000 -0.00000 0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.284584D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675948 5.266862 7.282239 2 9 0 -1.112096 8.030624 3.892173 3 9 0 3.895949 9.709997 3.958791 4 8 0 3.114740 5.646232 4.846710 5 1 0 3.306529 5.419900 3.914990 6 7 0 5.274092 7.430747 0.934999 7 7 0 4.410487 6.014525 2.459428 8 7 0 4.980437 7.078948 3.073792 9 7 0 2.050513 7.512679 8.466846 10 7 0 -0.484154 9.387369 15.401925 11 6 0 4.610225 6.276191 1.179767 12 6 0 5.484040 7.909613 2.148438 13 6 0 4.949455 7.185137 4.522148 14 6 0 3.544677 6.939805 5.041689 15 6 0 2.434314 8.036715 4.932851 16 6 0 1.071793 7.565212 4.585907 17 6 0 0.122060 8.444068 4.215649 18 6 0 0.362459 9.864360 4.399259 19 6 0 1.650047 10.255210 4.347585 20 6 0 2.671541 9.404776 4.441687 21 6 0 3.085494 7.562559 6.293823 22 6 0 2.306302 6.890295 7.353251 23 6 0 1.026392 5.483213 8.854807 24 6 0 1.324877 6.728195 9.334695 25 6 0 0.937753 7.281966 10.646728 26 6 0 0.400431 6.469915 11.652763 27 6 0 0.031006 7.006636 12.875496 28 6 0 0.201120 8.375245 13.112440 29 6 0 0.743887 9.195430 12.117793 30 6 0 1.107973 8.648382 10.897402 31 6 0 -0.177907 8.935542 14.378865 32 1 0 4.264318 5.609188 0.403781 33 1 0 5.980244 8.834813 2.399916 34 1 0 0.846358 6.508855 4.649422 35 1 0 -0.458746 10.489158 4.744663 36 1 0 3.720703 8.340012 6.705884 37 1 0 0.459372 4.694681 9.327260 38 1 0 0.277651 5.404630 11.490626 39 1 0 -0.382972 6.371193 13.650080 40 1 0 0.876326 10.255209 12.304010 41 1 0 1.529238 9.276678 10.121810 42 1 0 5.323231 8.167784 4.797230 43 1 0 5.598893 6.417447 4.951382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186918 0.000000 3 F 5.976216 5.282542 0.000000 4 O 2.854093 4.945968 4.232360 0.000000 5 H 3.744406 5.132313 4.330620 0.977809 0.000000 6 N 7.610289 7.063152 4.029588 4.811318 4.098190 7 N 5.594301 6.051143 4.021114 2.741115 1.921188 8 N 5.649277 6.220481 2.980228 2.945630 2.502403 9 N 2.566571 5.585516 5.343819 4.209701 5.164948 10 N 9.358094 11.606440 12.257027 11.762683 12.730269 11 C 6.846086 6.571159 4.474840 4.009962 3.148699 12 C 6.916763 6.823801 3.006791 4.244661 3.749791 13 C 4.691878 6.152569 2.793236 2.416557 2.486746 14 C 3.363176 4.919024 2.995000 1.377024 1.906902 15 C 3.710368 3.695953 2.425911 2.486928 2.940156 16 C 3.594109 2.338214 3.601283 2.814983 3.169627 17 C 4.681152 1.341161 3.988834 4.145148 4.401912 18 C 5.583352 2.407080 3.564182 5.056467 5.353063 19 C 5.787614 3.575698 2.343607 4.861802 5.129453 20 C 5.116862 4.062778 1.351120 3.806195 4.069380 21 C 2.869497 4.858679 3.274248 2.401521 3.209157 22 C 1.742964 4.996484 4.690422 2.912733 3.870937 23 C 1.715139 5.974124 7.076089 4.522457 5.441031 24 C 2.543879 6.103786 6.663475 4.951390 5.917075 25 C 3.990659 7.098336 7.705502 6.407426 7.375275 26 C 4.709114 8.059175 9.050634 7.373485 8.331930 27 C 6.084173 9.113469 10.087298 8.707555 9.671475 28 C 6.769668 9.319689 9.961055 9.179269 10.147448 29 C 6.299601 8.512477 8.761826 8.431275 9.386572 30 C 4.982637 7.374521 7.552758 7.046339 8.000675 31 C 8.201103 10.567038 11.214902 10.607689 11.575565 32 H 7.357311 6.851135 5.439709 4.589392 3.644418 33 H 7.422554 7.292108 2.745965 4.936088 4.594108 34 H 3.026961 2.593212 4.474851 2.434870 2.788844 35 H 6.186161 2.682908 4.493112 6.019480 6.368911 36 H 3.735969 5.600771 3.074750 3.328689 4.060503 37 H 2.447358 6.567967 8.110729 5.294503 6.158321 38 H 4.436749 8.158660 9.399830 7.228352 8.158713 39 H 6.782927 9.924821 11.107559 9.500467 10.454154 40 H 7.123284 8.925334 8.891460 9.047899 9.983072 41 H 4.915619 6.880238 6.616033 6.597017 7.520513 42 H 5.281409 6.500105 2.262418 3.352328 3.520838 43 H 4.705979 6.982953 3.837465 2.603219 2.706315 6 7 8 9 10 6 N 0.000000 7 N 2.252861 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193100 6.625934 6.152853 0.000000 10 N 15.693238 14.242254 13.681134 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821927 15.424069 12 C 1.321297 2.200134 1.341604 7.202009 14.610202 13 C 3.610174 2.432207 1.452574 4.906300 12.358943 14 C 4.482946 2.876429 2.439956 3.780530 11.382290 15 C 4.941089 3.756639 3.294869 3.593193 10.951859 16 C 5.568351 4.251285 4.219057 4.002791 11.078243 17 C 6.191359 5.232361 5.174092 4.760156 11.242334 18 C 6.484420 5.913603 5.553476 4.992514 11.045494 19 C 5.723376 5.400794 4.775216 4.964892 11.291873 20 C 4.792382 4.295008 3.551284 4.490836 11.405504 21 C 5.790020 4.342189 3.767398 2.407426 9.951374 22 C 7.091814 5.398525 5.049788 1.301108 8.877115 23 C 9.195608 7.255016 7.183382 2.306094 7.771032 24 C 9.308317 7.569650 7.258447 1.376635 6.866956 25 C 10.636900 8.983216 8.586843 2.458323 5.391330 26 C 11.812969 10.040186 9.744030 3.736335 4.832209 27 C 13.047807 11.342777 10.980687 4.875519 3.509434 28 C 13.225626 11.695231 11.193601 5.074034 2.595330 29 C 12.193923 10.809539 10.208909 4.227096 3.511473 30 C 10.866860 9.436270 8.869497 2.843555 4.834429 31 C 14.585138 13.101858 12.564240 6.476293 1.159563 32 H 2.149398 2.100321 3.130811 8.575385 16.179214 33 H 2.148496 3.228266 2.129973 7.348364 14.530863 34 H 5.852491 4.212297 4.460742 4.126787 11.210371 35 H 7.532121 6.996719 6.633706 5.386135 10.714094 36 H 6.045072 4.890407 4.045900 2.564177 9.715910 37 H 10.054732 8.032460 8.076548 3.348605 7.733894 38 H 11.852883 9.950620 9.785839 4.090252 5.633899 39 H 13.957017 12.179292 11.879602 5.838729 3.489487 40 H 12.512887 11.286695 10.589111 4.860454 3.493012 41 H 10.091030 8.812227 8.149562 2.474334 5.652045 42 H 3.932235 3.306803 2.067199 4.960436 12.152064 43 H 4.154950 2.790070 2.084566 5.113611 12.451415 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060815 3.615599 1.517732 0.000000 15 C 4.681845 4.131579 2.686968 1.564597 0.000000 16 C 5.077782 5.052504 3.896766 2.591144 1.482952 17 C 5.836086 5.771468 4.998259 3.828767 2.454961 18 C 6.425231 5.926029 5.313555 4.369467 2.813821 19 C 5.884753 5.003756 4.510201 3.881148 2.424733 20 C 4.917994 3.924877 3.181535 2.682993 1.472790 21 C 5.489364 4.801842 2.599159 1.471907 1.581488 22 C 6.617937 6.182808 3.884370 2.622851 2.681232 23 C 8.507579 8.410316 6.087602 4.796174 4.887162 24 C 8.803446 8.386696 6.042099 4.837581 4.724331 25 C 10.204018 9.658343 7.322131 6.191089 5.954639 26 C 11.289089 10.874190 8.488276 7.335760 7.193661 27 C 12.581449 12.067341 9.695432 8.585970 8.361971 28 C 12.893212 12.179302 9.887171 8.853072 8.485719 29 C 11.962899 11.113524 8.911897 7.937476 7.471516 30 C 10.598372 9.810204 7.585639 6.568571 6.140780 31 C 14.290366 13.516417 11.247605 10.248095 9.841685 32 H 1.080138 3.134247 4.462508 4.878383 5.454749 33 H 3.148375 1.079562 2.878859 4.062266 4.430163 34 H 5.124386 5.452076 4.160403 2.760528 2.221777 35 H 7.493467 6.979337 6.341506 5.358500 3.797326 36 H 5.965616 4.905600 2.759034 2.181997 2.211432 37 H 9.279677 9.333733 7.032234 5.738102 5.863482 38 H 11.218049 10.984439 8.576458 7.390468 7.388063 39 H 13.433158 13.002935 10.602661 9.479142 9.311345 40 H 12.390454 11.395985 9.304466 8.417440 7.853854 41 H 9.922477 9.004665 6.886846 5.943955 5.411281 42 H 4.143977 2.666198 1.086726 2.175074 2.895067 43 H 3.901602 3.177459 1.093325 2.121513 3.554846 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413311 1.452147 0.000000 19 C 2.761750 2.373265 1.346595 0.000000 20 C 2.442128 2.733845 2.354756 1.332495 0.000000 21 C 2.640450 3.725293 4.037645 3.619215 2.644906 22 C 3.104467 4.126702 4.620569 4.559315 3.864352 23 C 4.749767 5.577299 6.283881 6.593629 6.128686 24 C 4.828627 5.531331 5.926239 6.116930 5.737518 25 C 6.068916 6.585940 6.784585 7.001910 6.783426 26 C 7.182677 7.699703 8.008559 8.321996 8.109930 27 C 8.373322 8.778806 8.951147 9.268214 9.157108 28 C 8.609064 8.897408 8.840985 9.080547 9.074407 29 C 7.713264 7.962103 7.756850 7.894327 7.917214 30 C 6.403868 6.757187 6.652838 6.765784 6.685292 31 C 9.967024 10.179513 10.037292 10.281513 10.348287 32 H 5.613237 6.302792 7.021028 6.631254 5.766118 33 H 5.521172 6.145559 6.051185 4.955961 3.929530 34 H 1.082010 2.111355 3.399434 3.843462 3.429403 35 H 3.304121 2.190795 1.088143 2.158567 3.326616 36 H 3.480135 4.377480 4.349937 3.676570 2.713125 37 H 5.576328 6.348248 7.142841 7.558727 7.137753 38 H 7.278318 7.885917 8.377582 8.742690 8.451001 39 H 9.257497 9.672660 9.916430 10.283733 10.164997 40 H 8.175781 8.322903 7.931072 7.993956 8.109386 41 H 5.812451 6.128305 5.869782 5.857798 5.795262 42 H 4.299125 5.240873 5.257947 4.248742 2.947545 43 H 4.684610 5.885932 6.293352 5.539528 4.213468 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862027 3.587941 2.540541 1.475790 0.000000 26 C 6.092756 4.721743 3.032155 2.508933 1.400089 27 C 7.277181 5.973750 4.413337 3.780066 2.421859 28 C 7.448060 6.309130 5.212711 4.271646 2.796001 29 C 6.485986 5.518663 4.950499 3.764364 2.421355 30 C 5.126650 4.133747 3.767910 2.485200 1.399609 31 C 8.826255 7.727456 6.624510 5.707398 4.231768 32 H 6.316477 7.332817 9.050960 9.468565 10.898724 33 H 5.016046 6.466416 8.799971 8.614026 9.790197 34 H 2.971208 3.096389 4.332391 4.714751 6.047622 35 H 4.850414 5.234695 6.645179 6.196334 6.860806 36 H 1.085227 2.126334 4.476437 3.904944 4.939081 37 H 4.931834 3.482612 1.080050 2.210053 2.943448 38 H 6.288673 4.841539 2.741228 2.737982 2.161548 39 H 8.219740 6.866710 5.076363 4.654755 3.404988 40 H 6.946447 6.154468 5.889946 4.632262 3.404487 41 H 4.473659 3.736786 4.030946 2.675085 2.145756 42 H 2.759267 4.155368 6.491046 6.216738 7.364354 43 H 3.070929 4.102891 6.084183 6.130025 7.410167 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925186 13.244525 13.626102 12.746476 11.371688 33 H 11.060842 12.184967 12.180626 11.044755 9.796991 34 H 7.017631 8.281357 8.690363 7.937553 6.609332 35 H 8.038305 8.858796 8.655850 7.581761 6.610541 36 H 6.244444 7.311352 7.309765 6.235538 4.948765 37 H 2.926242 4.256595 5.285909 5.303279 4.303229 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405001 3.871143 40 H 3.870277 3.405054 2.154931 1.084135 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609009 9.726987 9.768407 8.695809 7.430442 43 H 8.481466 9.702581 9.978566 9.090969 7.778212 31 32 33 34 35 31 C 0.000000 32 H 15.036654 0.000000 33 H 13.469528 4.163366 0.000000 34 H 10.079682 5.524248 6.068537 0.000000 35 H 9.762707 8.060068 7.049488 4.189891 0.000000 36 H 8.627193 6.889806 4.887915 3.980456 5.092446 37 H 6.626442 9.743840 9.777976 5.032212 7.444401 38 H 4.584408 11.783611 11.266176 6.953044 8.479548 39 H 2.673774 14.058534 13.157740 9.085265 9.811719 40 H 2.675435 13.216635 11.232033 8.522252 7.679900 41 H 4.599264 10.741101 8.923808 6.170430 5.859684 42 H 11.075184 5.193275 2.573657 4.776639 6.230794 43 H 11.339738 4.807811 3.535401 4.762995 7.301818 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585198 2.284120 0.000000 39 H 8.302907 4.712431 2.456401 0.000000 40 H 6.564866 6.320946 4.954606 4.299223 0.000000 41 H 4.165143 4.771857 4.293353 4.954501 2.479074 42 H 2.498143 7.499383 8.825783 10.684636 8.971290 43 H 3.209693 6.966413 8.491356 10.557092 9.544222 41 42 43 41 H 0.000000 42 H 6.631379 0.000000 43 H 7.174303 1.778603 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): 0.3240876 0.0641934 0.0618320 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 2862.2130637506 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 = 2862.1789715338 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000026 0.000028 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. B after Tr= 0.000014 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1778. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2393 405. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1778. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1947 1826. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001180 -0.000000399 0.000000108 2 9 -0.000000177 -0.000001796 0.000000063 3 9 -0.000001072 0.000000690 -0.000000349 4 8 0.000001008 0.000000475 -0.000000023 5 1 0.000001095 0.000000478 0.000000125 6 7 0.000000247 0.000001367 -0.000000240 7 7 0.000000689 0.000000926 0.000000199 8 7 0.000000158 0.000001097 -0.000000189 9 7 -0.000000028 0.000000060 0.000000091 10 7 -0.000000878 -0.000001015 0.000000050 11 6 0.000000623 0.000001195 0.000000262 12 6 -0.000000384 0.000001607 -0.000000065 13 6 0.000000108 0.000001253 0.000000068 14 6 0.000000258 0.000000788 -0.000000019 15 6 -0.000000007 -0.000000186 -0.000000219 16 6 -0.000000141 -0.000000596 -0.000000133 17 6 -0.000000552 -0.000000886 0.000000110 18 6 -0.000001161 -0.000001086 -0.000000033 19 6 -0.000001770 -0.000000133 0.000000002 20 6 -0.000000878 0.000000085 0.000000156 21 6 0.000000109 0.000000436 0.000000005 22 6 0.000000313 0.000000101 0.000000113 23 6 0.000001064 -0.000000577 0.000000029 24 6 0.000000576 -0.000000230 -0.000000067 25 6 0.000000170 -0.000000453 0.000000002 26 6 0.000000629 -0.000000810 0.000000157 27 6 0.000000247 -0.000000713 0.000000088 28 6 -0.000000377 -0.000000723 0.000000119 29 6 -0.000000738 -0.000000587 0.000000165 30 6 -0.000000521 -0.000000318 -0.000000042 31 6 -0.000000454 -0.000001036 -0.000000389 32 1 0.000000971 0.000000836 0.000000097 33 1 -0.000000693 0.000001816 -0.000000095 34 1 0.000000557 -0.000000834 -0.000000027 35 1 -0.000001383 -0.000001565 -0.000000044 36 1 -0.000000349 0.000000707 -0.000000033 37 1 0.000001528 -0.000000755 0.000000100 38 1 0.000001121 -0.000000751 0.000000074 39 1 0.000000652 -0.000001009 -0.000000011 40 1 -0.000001232 -0.000000534 -0.000000085 41 1 -0.000000739 -0.000000251 -0.000000017 42 1 -0.000000355 0.000001553 -0.000000106 43 1 0.000000586 0.000001771 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001816 RMS 0.000000705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000446 RMS 0.000000127 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 26 76 124 DE= -4.18D-11 DEPred=-4.28D-11 R= 9.76D-01 Trust test= 9.76D-01 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00162 0.00248 0.00405 0.00677 0.00931 Eigenvalues --- 0.01298 0.01550 0.01640 0.01709 0.01818 Eigenvalues --- 0.01940 0.01963 0.01994 0.02020 0.02104 Eigenvalues --- 0.02126 0.02154 0.02162 0.02181 0.02203 Eigenvalues --- 0.02209 0.02230 0.02258 0.02317 0.02380 Eigenvalues --- 0.02487 0.02542 0.02585 0.02616 0.02985 Eigenvalues --- 0.03154 0.03782 0.04844 0.05054 0.05475 Eigenvalues --- 0.05785 0.06188 0.06544 0.06930 0.07473 Eigenvalues --- 0.07614 0.08057 0.09270 0.10779 0.12234 Eigenvalues --- 0.13024 0.15044 0.15712 0.15813 0.15907 Eigenvalues --- 0.15985 0.15998 0.16006 0.16016 0.16156 Eigenvalues --- 0.16448 0.17341 0.18953 0.20438 0.21156 Eigenvalues --- 0.22002 0.22569 0.22866 0.23023 0.23851 Eigenvalues --- 0.24071 0.24517 0.24705 0.24891 0.25005 Eigenvalues --- 0.25892 0.25948 0.26302 0.26938 0.28063 Eigenvalues --- 0.29150 0.29969 0.30844 0.31355 0.32705 Eigenvalues --- 0.33265 0.33502 0.34379 0.34713 0.34956 Eigenvalues --- 0.35110 0.35212 0.35283 0.35360 0.35419 Eigenvalues --- 0.35437 0.35511 0.35626 0.35857 0.35994 Eigenvalues --- 0.36064 0.36449 0.36719 0.40351 0.42349 Eigenvalues --- 0.42531 0.43475 0.44528 0.45854 0.46527 Eigenvalues --- 0.46612 0.47912 0.48172 0.49425 0.50250 Eigenvalues --- 0.50803 0.50956 0.52158 0.52927 0.53879 Eigenvalues --- 0.54278 0.56930 0.57757 0.58630 0.60461 Eigenvalues --- 0.64516 0.68122 1.28525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-3.08009722D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33802 0.66198 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 -0.00000 0.00000 3.29373 R2 3.24114 0.00000 -0.00000 0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 -0.00000 0.00000 0.00000 2.53443 R4 2.55325 0.00000 -0.00000 0.00000 -0.00000 2.55325 R5 1.84779 -0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 0.00000 -0.00000 2.49694 R11 2.53526 0.00000 -0.00000 0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 0.00000 -0.00000 0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 0.00000 -0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 0.00000 2.86810 R19 2.05362 -0.00000 0.00000 -0.00000 0.00000 2.05362 R20 2.06608 -0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.95666 0.00000 -0.00001 0.00000 -0.00000 2.95666 R22 2.78150 -0.00000 0.00000 -0.00000 0.00000 2.78150 R23 2.80237 0.00000 0.00000 -0.00000 0.00000 2.80238 R24 2.78317 -0.00000 0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 -0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 -0.00000 -0.00000 0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 -0.00000 0.00000 2.04470 R28 2.74416 -0.00000 0.00000 -0.00000 0.00000 2.74416 R29 2.54469 -0.00000 -0.00000 0.00000 -0.00000 2.54469 R30 2.05629 -0.00000 -0.00000 0.00000 -0.00000 2.05629 R31 2.51805 0.00000 -0.00000 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0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.575099D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675982 5.266849 7.282244 2 9 0 -1.112111 8.030644 3.892251 3 9 0 3.895936 9.709996 3.958762 4 8 0 3.114744 5.646231 4.846701 5 1 0 3.306535 5.419897 3.914983 6 7 0 5.274086 7.430737 0.934984 7 7 0 4.410494 6.014515 2.459420 8 7 0 4.980437 7.078944 3.073779 9 7 0 2.050522 7.512676 8.466840 10 7 0 -0.484194 9.387383 15.401897 11 6 0 4.610227 6.276177 1.179758 12 6 0 5.484034 7.909608 2.148421 13 6 0 4.949457 7.185138 4.522135 14 6 0 3.544682 6.939804 5.041681 15 6 0 2.434321 8.036714 4.932854 16 6 0 1.071792 7.565217 4.585930 17 6 0 0.122053 8.444080 4.215705 18 6 0 0.362461 9.864370 4.399326 19 6 0 1.650048 10.255216 4.347627 20 6 0 2.671542 9.404778 4.441695 21 6 0 3.085510 7.562554 6.293821 22 6 0 2.306320 6.890288 7.353250 23 6 0 1.026418 5.483203 8.854808 24 6 0 1.324889 6.728190 9.334691 25 6 0 0.937754 7.281965 10.646719 26 6 0 0.400421 6.469918 11.652751 27 6 0 0.030985 7.006643 12.875479 28 6 0 0.201100 8.375252 13.112421 29 6 0 0.743879 9.195433 12.117778 30 6 0 1.107975 8.648381 10.897391 31 6 0 -0.177938 8.935553 14.378842 32 1 0 4.264323 5.609169 0.403775 33 1 0 5.980233 8.834813 2.399895 34 1 0 0.846358 6.508859 4.649435 35 1 0 -0.458735 10.489166 4.744756 36 1 0 3.720723 8.340004 6.705880 37 1 0 0.459404 4.694668 9.327264 38 1 0 0.277639 5.404633 11.490616 39 1 0 -0.383002 6.371203 13.650061 40 1 0 0.876319 10.255212 12.303993 41 1 0 1.529248 9.276674 10.121802 42 1 0 5.323229 8.167788 4.797212 43 1 0 5.598901 6.417454 4.951369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186915 0.000000 3 F 5.976226 5.282536 0.000000 4 O 2.854091 4.945978 4.232361 0.000000 5 H 3.744406 5.132344 4.330618 0.977809 0.000000 6 N 7.610288 7.063202 4.029585 4.811316 4.098186 7 N 5.594299 6.051193 4.021116 2.741115 1.921186 8 N 5.649274 6.220512 2.980230 2.945630 2.502401 9 N 2.566571 5.585464 5.343832 4.209702 5.164949 10 N 9.358095 11.606334 12.257037 11.762684 12.730270 11 C 6.846085 6.571220 4.474839 4.009960 3.148696 12 C 6.916761 6.823835 3.006790 4.244659 3.749787 13 C 4.691874 6.152580 2.793242 2.416558 2.486745 14 C 3.363174 4.919028 2.995005 1.377024 1.906902 15 C 3.710373 3.695953 2.425911 2.486927 2.940162 16 C 3.594114 2.338214 3.601278 2.814988 3.169644 17 C 4.681149 1.341161 3.988829 4.145156 4.401937 18 C 5.583346 2.407080 3.564180 5.056471 5.353083 19 C 5.787612 3.575698 2.343607 4.861805 5.129468 20 C 5.116866 4.062777 1.351120 3.806196 4.069388 21 C 2.869496 4.858670 3.274263 2.401521 3.209159 22 C 1.742964 4.996459 4.690435 2.912733 3.870938 23 C 1.715138 5.974089 7.076099 4.522455 5.441031 24 C 2.543880 6.103730 6.663487 4.951390 5.917076 25 C 3.990660 7.098261 7.705513 6.407427 7.375276 26 C 4.709115 8.059093 9.050646 7.373488 8.331932 27 C 6.084174 9.113377 10.087309 8.707558 9.671477 28 C 6.769669 9.319594 9.961065 9.179270 10.147449 29 C 6.299602 8.512387 8.761837 8.431275 9.386572 30 C 4.982638 7.374440 7.552769 7.046338 8.000675 31 C 8.201104 10.566936 11.214913 10.607690 11.575566 32 H 7.357311 6.851208 5.439708 4.589390 3.644416 33 H 7.422552 7.292129 2.745962 4.936086 4.594105 34 H 3.026970 2.593214 4.474844 2.434875 2.788858 35 H 6.186151 2.682908 4.493112 6.019482 6.368930 36 H 3.735966 5.600759 3.074774 3.328689 4.060503 37 H 2.447358 6.567935 8.110738 5.294501 6.158319 38 H 4.436749 8.158584 9.399843 7.228357 8.158717 39 H 6.782927 9.924727 11.107570 9.500471 10.454157 40 H 7.123285 8.925243 8.891469 9.047898 9.983071 41 H 4.915620 6.880165 6.616044 6.597015 7.520511 42 H 5.281406 6.500105 2.262425 3.352329 3.520836 43 H 4.705970 6.982964 3.837472 2.603224 2.706317 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193104 6.625938 6.152856 0.000000 10 N 15.693242 14.242258 13.681140 7.618027 0.000000 11 C 1.354117 1.321324 2.090169 7.821930 15.424072 12 C 1.321297 2.200134 1.341604 7.202013 14.610209 13 C 3.610174 2.432207 1.452574 4.906303 12.358952 14 C 4.482947 2.876431 2.439957 3.780531 11.382292 15 C 4.941097 3.756650 3.294874 3.593185 10.951845 16 C 5.568372 4.251311 4.219072 4.002766 11.078201 17 C 6.191401 5.232404 5.174118 4.760111 11.242253 18 C 6.484466 5.913644 5.553502 4.992463 11.045403 19 C 5.723414 5.400827 4.775237 4.964859 11.291812 20 C 4.792400 4.295026 3.551295 4.490825 11.405482 21 C 5.790024 4.342192 3.767400 2.407426 9.951374 22 C 7.091817 5.398527 5.049789 1.301108 8.877115 23 C 9.195607 7.255015 7.183381 2.306094 7.771033 24 C 9.308320 7.569652 7.258449 1.376635 6.866956 25 C 10.636903 8.983218 8.586846 2.458323 5.391331 26 C 11.812973 10.040189 9.744036 3.736336 4.832209 27 C 13.047812 11.342781 10.980694 4.875520 3.509434 28 C 13.225630 11.695234 11.193606 5.074034 2.595330 29 C 12.193926 10.809541 10.208912 4.227095 3.511474 30 C 10.866863 9.436272 8.869499 2.843554 4.834429 31 C 14.585142 13.101861 12.564246 6.476293 1.159563 32 H 2.149398 2.100321 3.130811 8.575388 16.179215 33 H 2.148496 3.228266 2.129973 7.348367 14.530871 34 H 5.852502 4.212316 4.460751 4.126771 11.210340 35 H 7.532170 6.996760 6.633730 5.386072 10.713974 36 H 6.045077 4.890410 4.045901 2.564181 9.715917 37 H 10.054731 8.032458 8.076546 3.348605 7.733895 38 H 11.852888 9.950625 9.785846 4.090254 5.633898 39 H 13.957021 12.179296 11.879609 5.838730 3.489486 40 H 12.512889 11.286696 10.589113 4.860452 3.493012 41 H 10.091032 8.812227 8.149562 2.474331 5.652045 42 H 3.932234 3.306802 2.067199 4.960440 12.152075 43 H 4.154949 2.790068 2.084566 5.113613 12.451428 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480340 2.538729 0.000000 14 C 4.060817 3.615600 1.517732 0.000000 15 C 4.681857 4.131583 2.686966 1.564595 0.000000 16 C 5.077810 5.052518 3.896770 2.591145 1.482953 17 C 5.836137 5.771496 4.998266 3.828769 2.454961 18 C 6.425283 5.926059 5.313558 4.369466 2.813819 19 C 5.884795 5.003782 4.510203 3.881147 2.424732 20 C 4.918015 3.924889 3.181536 2.682993 1.472789 21 C 5.489369 4.801844 2.599157 1.471908 1.581489 22 C 6.617940 6.182809 3.884369 2.622851 2.681230 23 C 8.507579 8.410316 6.087600 4.796173 4.887160 24 C 8.803448 8.386699 6.042102 4.837582 4.724325 25 C 10.204020 9.658347 7.322136 6.191090 5.954630 26 C 11.289092 10.874195 8.488284 7.335763 7.193651 27 C 12.581452 12.067347 9.695442 8.585973 8.361959 28 C 12.893214 12.179307 9.887178 8.853073 8.485706 29 C 11.962901 11.113528 8.911901 7.937476 7.471503 30 C 10.598373 9.810207 7.585642 6.568571 6.140768 31 C 14.290368 13.516423 11.247613 10.248097 9.841671 32 H 1.080138 3.134247 4.462507 4.878385 5.454763 33 H 3.148375 1.079563 2.878858 4.062265 4.430162 34 H 5.124404 5.452083 4.160406 2.760529 2.221777 35 H 7.493522 6.979368 6.341507 5.358496 3.797324 36 H 5.965621 4.905603 2.759031 2.181998 2.211434 37 H 9.279675 9.333731 7.032232 5.738101 5.863481 38 H 11.218053 10.984446 8.576469 7.390473 7.388056 39 H 13.433161 13.002943 10.602672 9.479146 9.311334 40 H 12.390456 11.395988 9.304468 8.417439 7.853840 41 H 9.922478 9.004666 6.886845 5.943952 5.411270 42 H 4.143976 2.666198 1.086726 2.175073 2.895060 43 H 3.901601 3.177458 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761750 2.373265 1.346594 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640447 3.725283 4.037631 3.619206 2.644906 22 C 3.104457 4.126679 4.620543 4.559298 3.864350 23 C 4.749754 5.577271 6.283851 6.593611 6.128682 24 C 4.828603 5.531285 5.926189 6.116898 5.737509 25 C 6.068885 6.585880 6.784519 7.001867 6.783412 26 C 7.182645 7.699640 8.008490 8.321952 8.109915 27 C 8.373286 8.778736 8.951070 9.268163 9.157090 28 C 8.609025 8.897333 8.840901 9.080492 9.074387 29 C 7.713227 7.962032 7.756769 7.894272 7.917194 30 C 6.403835 6.757122 6.652764 6.765735 6.685274 31 C 9.966984 10.179434 10.037204 10.281454 10.348265 32 H 5.613270 6.302852 7.021089 6.631301 5.766142 33 H 5.521178 6.145577 6.051205 4.955977 3.929535 34 H 1.082010 2.111355 3.399436 3.843462 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326616 36 H 3.480133 4.377469 4.349921 3.676559 2.713127 37 H 5.576318 6.348223 7.142814 7.558711 7.137750 38 H 7.278289 7.885859 8.377520 8.742651 8.450989 39 H 9.257460 9.672588 9.916351 10.283682 10.164980 40 H 8.175744 8.322831 7.930988 7.993898 8.109365 41 H 5.812420 6.128245 5.869711 5.857749 5.795245 42 H 4.299122 5.240871 5.257940 4.248734 2.947538 43 H 4.684615 5.885939 6.293352 5.539527 4.213467 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862027 3.587941 2.540542 1.475790 0.000000 26 C 6.092757 4.721744 3.032155 2.508934 1.400089 27 C 7.277182 5.973751 4.413338 3.780067 2.421860 28 C 7.448061 6.309130 5.212712 4.271646 2.796001 29 C 6.485986 5.518663 4.950501 3.764364 2.421356 30 C 5.126648 4.133746 3.767911 2.485200 1.399609 31 C 8.826255 7.727456 6.624511 5.707398 4.231768 32 H 6.316483 7.332820 9.050959 9.468566 10.898725 33 H 5.016047 6.466416 8.799970 8.614028 9.790201 34 H 2.971208 3.096384 4.332384 4.714735 6.047600 35 H 4.850395 5.234663 6.645140 6.196270 6.860721 36 H 1.085227 2.126335 4.476436 3.904947 4.939086 37 H 4.931833 3.482611 1.080050 2.210053 2.943449 38 H 6.288676 4.841541 2.741227 2.737983 2.161548 39 H 8.219742 6.866711 5.076363 4.654755 3.404988 40 H 6.946445 6.154467 5.889947 4.632262 3.404487 41 H 4.473656 3.736784 4.030947 2.675085 2.145756 42 H 2.759264 4.155367 6.491046 6.216742 7.364361 43 H 3.070922 4.102888 6.084181 6.130027 7.410174 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925187 13.244527 13.626103 12.746478 11.371690 33 H 11.060849 12.184975 12.180632 11.044759 9.796994 34 H 7.017607 8.281330 8.690335 7.937527 6.609308 35 H 8.038215 8.858694 8.655740 7.581654 6.610445 36 H 6.244450 7.311359 7.309771 6.235543 4.948769 37 H 2.926241 4.256595 5.285910 5.303281 4.303231 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147730 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609020 9.726999 9.768416 8.695815 7.430446 43 H 8.481477 9.702594 9.978577 9.090975 7.778215 31 32 33 34 35 31 C 0.000000 32 H 15.036655 0.000000 33 H 13.469535 4.163366 0.000000 34 H 10.079652 5.524270 6.068539 0.000000 35 H 9.762590 8.060134 7.049508 4.189893 0.000000 36 H 8.627199 6.889811 4.887917 3.980457 5.092424 37 H 6.626444 9.743838 9.777975 5.032207 7.444365 38 H 4.584407 11.783613 11.266185 6.953022 8.479467 39 H 2.673774 14.058535 13.157749 9.085237 9.811616 40 H 2.675435 13.216636 11.232036 8.522225 7.679790 41 H 4.599265 10.741102 8.923808 6.170408 5.859593 42 H 11.075194 5.193275 2.573656 4.776637 6.230783 43 H 11.339749 4.807810 3.535401 4.763001 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549444 0.000000 38 H 6.585205 2.284116 0.000000 39 H 8.302914 4.712430 2.456401 0.000000 40 H 6.564870 6.320949 4.954605 4.299223 0.000000 41 H 4.165145 4.771859 4.293353 4.954500 2.479075 42 H 2.498139 7.499382 8.825796 10.684649 8.971294 43 H 3.209682 6.966410 8.491371 10.557108 9.544225 41 42 43 41 H 0.000000 42 H 6.631379 0.000000 43 H 7.174300 1.778603 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): 0.3240882 0.0641936 0.0618321 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 2862.2136235385 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 = 2862.1795313155 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000016 -0.000012 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2553. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2418 2262. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1319. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2502 856. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001208 -0.000000091 0.000000072 2 9 -0.000000272 -0.000001790 -0.000000023 3 9 -0.000001142 0.000000664 -0.000000025 4 8 0.000000949 0.000000303 0.000000056 5 1 0.000001051 0.000000534 -0.000000007 6 7 0.000000233 0.000001138 0.000000181 7 7 0.000000665 0.000000984 0.000000201 8 7 0.000000268 0.000001140 -0.000000208 9 7 0.000000136 0.000000011 0.000000016 10 7 -0.000000809 -0.000001038 0.000000014 11 6 0.000000529 0.000001243 -0.000000178 12 6 -0.000000405 0.000001788 -0.000000085 13 6 0.000000301 0.000001303 -0.000000040 14 6 0.000000523 0.000000696 0.000000038 15 6 -0.000000568 -0.000000017 0.000000134 16 6 0.000000152 -0.000000755 0.000000013 17 6 -0.000000460 -0.000001122 -0.000000011 18 6 -0.000001325 -0.000001018 -0.000000088 19 6 -0.000001347 -0.000000575 -0.000000055 20 6 -0.000000705 0.000000362 -0.000000193 21 6 -0.000000081 0.000000601 -0.000000022 22 6 0.000000321 0.000000011 -0.000000024 23 6 0.000000942 -0.000000573 0.000000219 24 6 0.000000507 -0.000000379 -0.000000011 25 6 0.000000172 -0.000000569 0.000000017 26 6 0.000000581 -0.000000764 0.000000204 27 6 0.000000368 -0.000000963 -0.000000035 28 6 -0.000000346 -0.000000686 0.000000135 29 6 -0.000000729 -0.000000571 -0.000000088 30 6 -0.000000517 -0.000000187 0.000000019 31 6 -0.000000564 -0.000000964 -0.000000270 32 1 0.000000937 0.000000824 0.000000098 33 1 -0.000000716 0.000001741 -0.000000128 34 1 0.000000531 -0.000000686 0.000000087 35 1 -0.000001530 -0.000001403 -0.000000082 36 1 -0.000000349 0.000000728 -0.000000060 37 1 0.000001518 -0.000000751 0.000000113 38 1 0.000001187 -0.000000764 0.000000105 39 1 0.000000725 -0.000001047 0.000000050 40 1 -0.000001297 -0.000000466 -0.000000103 41 1 -0.000000841 -0.000000215 -0.000000013 42 1 -0.000000321 0.000001577 -0.000000085 43 1 0.000000521 0.000001747 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001790 RMS 0.000000706 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 0.000000059 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 26 76 125 DE= -9.09D-13 DEPred=-5.58D-11 R= 1.63D-02 Trust test= 1.63D-02 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00246 0.00351 0.00391 0.00590 0.00939 Eigenvalues --- 0.01326 0.01564 0.01627 0.01700 0.01818 Eigenvalues --- 0.01944 0.01963 0.02002 0.02022 0.02105 Eigenvalues --- 0.02128 0.02153 0.02166 0.02183 0.02203 Eigenvalues --- 0.02209 0.02230 0.02255 0.02311 0.02382 Eigenvalues --- 0.02464 0.02533 0.02586 0.02618 0.02884 Eigenvalues --- 0.03199 0.03796 0.04582 0.05090 0.05484 Eigenvalues --- 0.05791 0.05985 0.06529 0.06924 0.07465 Eigenvalues --- 0.07517 0.08073 0.09272 0.10835 0.12263 Eigenvalues --- 0.13047 0.14918 0.15713 0.15817 0.15909 Eigenvalues --- 0.15987 0.15998 0.16006 0.16017 0.16164 Eigenvalues --- 0.16442 0.17367 0.18774 0.20195 0.21107 Eigenvalues --- 0.22002 0.22574 0.22864 0.23021 0.23853 Eigenvalues --- 0.24054 0.24492 0.24693 0.24915 0.25007 Eigenvalues --- 0.25857 0.25897 0.26077 0.26756 0.28070 Eigenvalues --- 0.29198 0.29984 0.30924 0.31320 0.32701 Eigenvalues --- 0.33203 0.33509 0.34390 0.34706 0.34918 Eigenvalues --- 0.35027 0.35208 0.35283 0.35352 0.35418 Eigenvalues --- 0.35433 0.35511 0.35635 0.35849 0.35990 Eigenvalues --- 0.36048 0.36423 0.36764 0.40306 0.42277 Eigenvalues --- 0.42536 0.43380 0.44557 0.45853 0.46590 Eigenvalues --- 0.46602 0.47898 0.48190 0.49433 0.50301 Eigenvalues --- 0.50906 0.50971 0.52142 0.52907 0.53935 Eigenvalues --- 0.54267 0.56934 0.57785 0.58704 0.60380 Eigenvalues --- 0.64518 0.68057 1.28526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-4.65671205D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45538963D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 -0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80238 -0.00000 0.00000 -0.00000 -0.00000 2.80237 R24 2.78317 -0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 -0.00000 0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 -0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54469 R30 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 -0.00000 0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 0.00000 0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 -0.00000 0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 -0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 0.00000 0.00000 0.00000 0.00000 1.55291 A2 1.86620 -0.00000 0.00000 -0.00000 -0.00000 1.86620 A3 1.79354 0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 -0.00000 0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 -0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A12 1.92772 -0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90440 0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 -0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01216 -0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 0.00000 0.00000 -0.00000 -0.00000 2.00480 A24 2.11733 -0.00000 0.00000 -0.00000 -0.00000 2.11733 A25 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-0.00717 D96 3.13519 -0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 0.00000 -0.00000 -0.00000 -0.01127 D101 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13370 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 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=-1.291078D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675938 5.266865 7.282233 2 9 0 -1.112102 8.030619 3.892185 3 9 0 3.895937 9.709996 3.958774 4 8 0 3.114744 5.646231 4.846708 5 1 0 3.306536 5.419900 3.914989 6 7 0 5.274105 7.430743 0.935000 7 7 0 4.410495 6.014524 2.459430 8 7 0 4.980441 7.078950 3.073793 9 7 0 2.050512 7.512679 8.466843 10 7 0 -0.484141 9.387369 15.401927 11 6 0 4.610237 6.276187 1.179769 12 6 0 5.484047 7.909612 2.148438 13 6 0 4.949455 7.185143 4.522149 14 6 0 3.544677 6.939806 5.041687 15 6 0 2.434312 8.036712 4.932847 16 6 0 1.071791 7.565208 4.585906 17 6 0 0.122054 8.444064 4.215659 18 6 0 0.362452 9.864355 4.399274 19 6 0 1.650039 10.255207 4.347595 20 6 0 2.671535 9.404775 4.441685 21 6 0 3.085492 7.562559 6.293821 22 6 0 2.306298 6.890296 7.353248 23 6 0 1.026381 5.483217 8.854801 24 6 0 1.324872 6.728197 9.334691 25 6 0 0.937750 7.281967 10.646725 26 6 0 0.400423 6.469918 11.652758 27 6 0 0.031002 7.006638 12.875492 28 6 0 0.201125 8.375246 13.112439 29 6 0 0.743897 9.195429 12.117795 30 6 0 1.107979 8.648382 10.897402 31 6 0 -0.177898 8.935542 14.378866 32 1 0 4.264334 5.609181 0.403784 33 1 0 5.980249 8.834814 2.399916 34 1 0 0.846360 6.508849 4.649413 35 1 0 -0.458752 10.489151 4.744687 36 1 0 3.720700 8.340013 6.705882 37 1 0 0.459357 4.694687 9.327253 38 1 0 0.277637 5.404634 11.490619 39 1 0 -0.382981 6.371196 13.650075 40 1 0 0.876344 10.255207 12.304014 41 1 0 1.529248 9.276677 10.121812 42 1 0 5.323224 8.167794 4.797228 43 1 0 5.598897 6.417460 4.951387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186900 0.000000 3 F 5.976219 5.282537 0.000000 4 O 2.854096 4.945973 4.232361 0.000000 5 H 3.744409 5.132323 4.330617 0.977809 0.000000 6 N 7.610292 7.063175 4.029585 4.811318 4.098189 7 N 5.594303 6.051157 4.021108 2.741114 1.921186 8 N 5.649280 6.220492 2.980226 2.945630 2.502402 9 N 2.566571 5.585507 5.343827 4.209703 5.164949 10 N 9.358094 11.606432 12.257036 11.762684 12.730270 11 C 6.846087 6.571179 4.474834 4.009961 3.148697 12 C 6.916766 6.823817 3.006791 4.244661 3.749790 13 C 4.691883 6.152573 2.793238 2.416558 2.486747 14 C 3.363178 4.919026 2.995002 1.377024 1.906902 15 C 3.710364 3.695953 2.425911 2.486927 2.940156 16 C 3.594100 2.338214 3.601279 2.814986 3.169631 17 C 4.681135 1.341161 3.988830 4.145152 4.401920 18 C 5.583334 2.407080 3.564181 5.056469 5.353069 19 C 5.787601 3.575697 2.343607 4.861803 5.129457 20 C 5.116857 4.062778 1.351119 3.806196 4.069381 21 C 2.869497 4.858675 3.274256 2.401521 3.209157 22 C 1.742964 4.996474 4.690429 2.912735 3.870938 23 C 1.715139 5.974104 7.076093 4.522460 5.441034 24 C 2.543879 6.103771 6.663482 4.951392 5.917077 25 C 3.990659 7.098322 7.705510 6.407428 7.375277 26 C 4.709115 8.059157 9.050642 7.373487 8.331932 27 C 6.084174 9.113453 10.087306 8.707557 9.671477 28 C 6.769668 9.319679 9.961064 9.179271 10.147450 29 C 6.299601 8.512472 8.761836 8.431277 9.386573 30 C 4.982638 7.374514 7.552767 7.046340 8.000677 31 C 8.201103 10.567029 11.214911 10.607690 11.575566 32 H 7.357312 6.851158 5.439701 4.589390 3.644416 33 H 7.422559 7.292122 2.745968 4.936089 4.594108 34 H 3.026956 2.593213 4.474846 2.434872 2.788845 35 H 6.186139 2.682909 4.493112 6.019481 6.368917 36 H 3.735969 5.600767 3.074764 3.328689 4.060502 37 H 2.447358 6.567944 8.110732 5.294506 6.158324 38 H 4.436749 8.158638 9.399837 7.228354 8.158715 39 H 6.782927 9.924803 11.107567 9.500469 10.454156 40 H 7.123285 8.925333 8.891470 9.047900 9.983074 41 H 4.915620 6.880236 6.616043 6.597018 7.520514 42 H 5.281414 6.500103 2.262420 3.352329 3.520837 43 H 4.705987 6.982958 3.837467 2.603222 2.706319 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193103 6.625934 6.152853 0.000000 10 N 15.693240 14.242253 13.681132 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821928 15.424070 12 C 1.321297 2.200134 1.341604 7.202011 14.610202 13 C 3.610174 2.432207 1.452574 4.906299 12.358938 14 C 4.482948 2.876427 2.439957 3.780530 11.382290 15 C 4.941094 3.756638 3.294870 3.593194 10.951862 16 C 5.568360 4.251289 4.219061 4.002790 11.078245 17 C 6.191379 5.232373 5.174101 4.760147 11.242326 18 C 6.484443 5.913615 5.553487 4.992499 11.045479 19 C 5.723396 5.400803 4.775224 4.964881 11.291861 20 C 4.792391 4.295010 3.551287 4.490835 11.405504 21 C 5.790023 4.342188 3.767399 2.407426 9.951372 22 C 7.091817 5.398525 5.049789 1.301108 8.877114 23 C 9.195611 7.255017 7.183384 2.306094 7.771032 24 C 9.308320 7.569650 7.258448 1.376635 6.866955 25 C 10.636903 8.983215 8.586843 2.458322 5.391330 26 C 11.812972 10.040186 9.744031 3.736335 4.832209 27 C 13.047810 11.342777 10.980687 4.875519 3.509434 28 C 13.225628 11.695230 11.193600 5.074034 2.595330 29 C 12.193925 10.809537 10.208906 4.227096 3.511473 30 C 10.866863 9.436269 8.869495 2.843555 4.834428 31 C 14.585139 13.101856 12.564238 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575386 16.179216 33 H 2.148496 3.228266 2.129973 7.348366 14.530863 34 H 5.852494 4.212296 4.460742 4.126794 11.210382 35 H 7.532146 6.996731 6.633716 5.386116 10.714072 36 H 6.045075 4.890406 4.045900 2.564175 9.715906 37 H 10.054735 8.032462 8.076551 3.348605 7.733894 38 H 11.852886 9.950621 9.785841 4.090252 5.633898 39 H 13.957019 12.179292 11.879602 5.838729 3.489486 40 H 12.512888 11.286693 10.589108 4.860453 3.493012 41 H 10.091033 8.812225 8.149559 2.474333 5.652045 42 H 3.932234 3.306802 2.067198 4.960433 12.152058 43 H 4.154949 2.790073 2.084566 5.113607 12.451406 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060815 3.615601 1.517732 0.000000 15 C 4.681847 4.131582 2.686966 1.564596 0.000000 16 C 5.077789 5.052511 3.896767 2.591144 1.482953 17 C 5.836104 5.771482 4.998261 3.828768 2.454961 18 C 6.425251 5.926046 5.313556 4.369467 2.813820 19 C 5.884768 5.003771 4.510200 3.881147 2.424732 20 C 4.918000 3.924884 3.181534 2.682993 1.472790 21 C 5.489365 4.801844 2.599158 1.471908 1.581488 22 C 6.617939 6.182810 3.884371 2.622851 2.681231 23 C 8.507581 8.410320 6.087605 4.796176 4.887160 24 C 8.803448 8.386698 6.042099 4.837582 4.724331 25 C 10.204019 9.658345 7.322130 6.191090 5.954640 26 C 11.289091 10.874192 8.488276 7.335761 7.193661 27 C 12.581450 12.067342 9.695431 8.585970 8.361971 28 C 12.893213 12.179302 9.887167 8.853071 8.485721 29 C 11.962900 11.113524 8.911891 7.937475 7.471519 30 C 10.598373 9.810205 7.585635 6.568571 6.140783 31 C 14.290366 13.516416 11.247601 10.248094 9.841687 32 H 1.080138 3.134247 4.462508 4.878382 5.454750 33 H 3.148375 1.079562 2.878858 4.062268 4.430167 34 H 5.124386 5.452078 4.160403 2.760528 2.221777 35 H 7.493487 6.979354 6.341506 5.358498 3.797325 36 H 5.965617 4.905602 2.759032 2.181997 2.211434 37 H 9.279679 9.333736 7.032238 5.738104 5.863479 38 H 11.218051 10.984442 8.576461 7.390469 7.388062 39 H 13.433160 13.002937 10.602661 9.479143 9.311345 40 H 12.390455 11.395984 9.304458 8.417439 7.853858 41 H 9.922478 9.004665 6.886839 5.943954 5.411285 42 H 4.143975 2.666197 1.086726 2.175073 2.895063 43 H 3.901603 3.177457 1.093325 2.121514 3.554845 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761750 2.373265 1.346594 0.000000 20 C 2.442128 2.733845 2.354756 1.332495 0.000000 21 C 2.640449 3.725288 4.037638 3.619209 2.644906 22 C 3.104465 4.126692 4.620556 4.559305 3.864351 23 C 4.749759 5.577280 6.283859 6.593614 6.128681 24 C 4.828623 5.531317 5.926220 6.116916 5.737515 25 C 6.068914 6.585927 6.784566 7.001896 6.783424 26 C 7.182674 7.699688 8.008538 8.321981 8.109927 27 C 8.373320 8.778792 8.951127 9.268199 9.157106 28 C 8.609065 8.897398 8.840968 9.080534 9.074406 29 C 7.713267 7.962097 7.756837 7.894316 7.917214 30 C 6.403871 6.757180 6.652824 6.765773 6.685291 31 C 9.967026 10.179504 10.037277 10.281501 10.348286 32 H 5.613244 6.302812 7.021049 6.631270 5.766123 33 H 5.521179 6.145573 6.051201 4.955976 3.929538 34 H 1.082010 2.111355 3.399435 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377476 4.349930 3.676564 2.713127 37 H 5.576319 6.348227 7.142817 7.558710 7.137747 38 H 7.278312 7.885898 8.377558 8.742674 8.450997 39 H 9.257494 9.672644 9.916408 10.283717 10.164994 40 H 8.175787 8.322901 7.931063 7.993948 8.109387 41 H 5.812457 6.128302 5.869772 5.857789 5.795263 42 H 4.299122 5.240870 5.257942 4.248736 2.947539 43 H 4.684612 5.885935 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540541 1.475790 0.000000 26 C 6.092755 4.721744 3.032156 2.508934 1.400089 27 C 7.277180 5.973750 4.413338 3.780066 2.421859 28 C 7.448060 6.309129 5.212712 4.271646 2.796001 29 C 6.485985 5.518663 4.950500 3.764364 2.421355 30 C 5.126649 4.133747 3.767910 2.485200 1.399609 31 C 8.826253 7.727455 6.624510 5.707398 4.231768 32 H 6.316478 7.332817 9.050961 9.468566 10.898725 33 H 5.016049 6.466419 8.799974 8.614028 9.790199 34 H 2.971210 3.096392 4.332391 4.714755 6.047628 35 H 4.850404 5.234678 6.645151 6.196308 6.860780 36 H 1.085227 2.126333 4.476436 3.904942 4.939080 37 H 4.931834 3.482611 1.080050 2.210053 2.943448 38 H 6.288673 4.841539 2.741229 2.737982 2.161548 39 H 8.219740 6.866710 5.076363 4.654755 3.404988 40 H 6.946445 6.154468 5.889946 4.632262 3.404487 41 H 4.473657 3.736786 4.030946 2.675085 2.145756 42 H 2.759265 4.155368 6.491048 6.216738 7.364352 43 H 3.070926 4.102891 6.084188 6.130024 7.410164 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722436 32 H 11.925187 13.244527 13.626104 12.746478 11.371690 33 H 11.060845 12.184969 12.180626 11.044754 9.796991 34 H 7.017636 8.281363 8.690372 7.937565 6.609342 35 H 8.038275 8.858767 8.655826 7.581742 6.610521 36 H 6.244443 7.311350 7.309762 6.235534 4.948761 37 H 2.926242 4.256596 5.285909 5.303279 4.303230 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405000 3.871143 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609010 9.726986 9.768402 8.695802 7.430436 43 H 8.481465 9.702578 9.978559 9.090959 7.778203 31 32 33 34 35 31 C 0.000000 32 H 15.036656 0.000000 33 H 13.469528 4.163366 0.000000 34 H 10.079692 5.524248 6.068539 0.000000 35 H 9.762684 8.060092 7.049505 4.189892 0.000000 36 H 8.627189 6.889806 4.887918 3.980459 5.092436 37 H 6.626443 9.743841 9.777980 5.032210 7.444370 38 H 4.584407 11.783612 11.266180 6.953045 8.479516 39 H 2.673774 14.058536 13.157742 9.085270 9.811688 40 H 2.675435 13.216637 11.232031 8.522265 7.679886 41 H 4.599264 10.741103 8.923807 6.170442 5.859669 42 H 11.075178 5.193274 2.573655 4.776637 6.230787 43 H 11.339729 4.807813 3.535398 4.762998 7.301815 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585198 2.284120 0.000000 39 H 8.302905 4.712431 2.456401 0.000000 40 H 6.564861 6.320947 4.954605 4.299223 0.000000 41 H 4.165138 4.771857 4.293353 4.954501 2.479074 42 H 2.498141 7.499387 8.825786 10.684636 8.971280 43 H 3.209687 6.966421 8.491359 10.557091 9.544209 41 42 43 41 H 0.000000 42 H 6.631370 0.000000 43 H 7.174291 1.778603 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): 0.3240875 0.0641934 0.0618320 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 2862.2132139684 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 = 2862.1791217477 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000020 0.000010 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3197. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2346 1840. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1947 1826. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001265 -0.000000372 0.000000172 2 9 -0.000000167 -0.000001753 0.000000138 3 9 -0.000001117 0.000000768 -0.000000200 4 8 0.000000951 0.000000450 0.000000061 5 1 0.000001073 0.000000462 0.000000070 6 7 -0.000000095 0.000001477 -0.000000189 7 7 0.000000901 0.000001013 0.000000008 8 7 0.000000189 0.000001269 0.000000016 9 7 -0.000000144 0.000000079 0.000000004 10 7 -0.000000890 -0.000001044 -0.000000158 11 6 0.000000569 0.000000946 0.000000121 12 6 -0.000000200 0.000001455 0.000000062 13 6 0.000000143 0.000001328 -0.000000034 14 6 0.000000298 0.000000674 -0.000000013 15 6 -0.000000023 -0.000000004 -0.000000131 16 6 -0.000000083 -0.000000614 -0.000000068 17 6 -0.000000646 -0.000001047 -0.000000052 18 6 -0.000001110 -0.000001054 0.000000041 19 6 -0.000001480 -0.000000266 -0.000000058 20 6 -0.000001054 0.000000166 -0.000000077 21 6 0.000000064 0.000000401 -0.000000035 22 6 0.000000381 0.000000102 0.000000065 23 6 0.000001193 -0.000000516 0.000000087 24 6 0.000000479 -0.000000323 0.000000027 25 6 0.000000227 -0.000000473 0.000000035 26 6 0.000000662 -0.000000727 -0.000000001 27 6 0.000000330 -0.000001023 0.000000008 28 6 -0.000000332 -0.000000832 -0.000000153 29 6 -0.000000724 -0.000000419 -0.000000174 30 6 -0.000000454 -0.000000468 -0.000000063 31 6 -0.000000654 -0.000000774 0.000000393 32 1 0.000000947 0.000000834 0.000000032 33 1 -0.000000677 0.000001820 -0.000000089 34 1 0.000000522 -0.000000843 0.000000048 35 1 -0.000001462 -0.000001470 -0.000000047 36 1 -0.000000387 0.000000817 -0.000000030 37 1 0.000001543 -0.000000786 0.000000130 38 1 0.000001179 -0.000000787 0.000000119 39 1 0.000000662 -0.000001053 0.000000105 40 1 -0.000001322 -0.000000418 -0.000000067 41 1 -0.000000811 -0.000000206 -0.000000045 42 1 -0.000000324 0.000001519 -0.000000050 43 1 0.000000581 0.000001689 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001820 RMS 0.000000707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000423 RMS 0.000000099 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 76 126 DE= 2.05D-11 DEPred=-1.29D-11 R=-1.59D+00 Trust test=-1.59D+00 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00138 0.00276 0.00388 0.00617 0.00893 Eigenvalues --- 0.01332 0.01564 0.01624 0.01716 0.01819 Eigenvalues --- 0.01924 0.01972 0.01980 0.02047 0.02103 Eigenvalues --- 0.02135 0.02154 0.02171 0.02199 0.02209 Eigenvalues --- 0.02212 0.02232 0.02249 0.02318 0.02382 Eigenvalues --- 0.02468 0.02538 0.02587 0.02625 0.02911 Eigenvalues --- 0.03091 0.03748 0.04628 0.05104 0.05549 Eigenvalues --- 0.05791 0.05996 0.06518 0.06934 0.07466 Eigenvalues --- 0.07664 0.08082 0.09276 0.11028 0.12258 Eigenvalues --- 0.13130 0.15015 0.15755 0.15841 0.15909 Eigenvalues --- 0.15987 0.15998 0.16006 0.16020 0.16180 Eigenvalues --- 0.16552 0.17376 0.19164 0.20214 0.21126 Eigenvalues --- 0.22003 0.22576 0.22865 0.23024 0.23858 Eigenvalues --- 0.24058 0.24498 0.24825 0.24972 0.25003 Eigenvalues --- 0.25862 0.25910 0.26113 0.26826 0.28101 Eigenvalues --- 0.29352 0.29988 0.31036 0.31320 0.32737 Eigenvalues --- 0.33220 0.33519 0.34396 0.34754 0.34938 Eigenvalues --- 0.35064 0.35220 0.35295 0.35399 0.35420 Eigenvalues --- 0.35446 0.35516 0.35668 0.35848 0.36015 Eigenvalues --- 0.36087 0.36463 0.36908 0.40310 0.42256 Eigenvalues --- 0.42539 0.43560 0.44696 0.45852 0.46593 Eigenvalues --- 0.47124 0.47896 0.48194 0.49785 0.50317 Eigenvalues --- 0.50960 0.51916 0.52299 0.52924 0.54225 Eigenvalues --- 0.54360 0.57010 0.57786 0.58758 0.60525 Eigenvalues --- 0.64516 0.68215 1.28523 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-2.86299624D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27020 0.72980 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 -0.00000 0.00000 3.29372 R2 3.24114 -0.00000 -0.00000 0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 -0.00000 0.00000 -0.00000 2.53443 R4 2.55325 0.00000 0.00000 -0.00000 0.00000 2.55325 R5 1.84779 0.00000 -0.00000 0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 -0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 -0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 0.00000 -0.00000 2.74497 R13 2.45874 0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 0.00000 2.60146 R15 2.19126 -0.00000 -0.00000 0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 -0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 -0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 -0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.95666 0.00000 -0.00000 0.00000 -0.00000 2.95666 R22 2.78150 0.00000 -0.00000 0.00000 0.00000 2.78150 R23 2.80237 0.00000 0.00000 -0.00000 0.00000 2.80237 R24 2.78317 0.00000 -0.00000 0.00000 -0.00000 2.78317 R25 2.98858 -0.00000 0.00000 -0.00000 0.00000 2.98858 R26 2.54340 0.00000 -0.00000 0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 -0.00000 0.00000 2.04470 R28 2.74416 -0.00000 0.00000 -0.00000 0.00000 2.74416 R29 2.54469 -0.00000 -0.00000 0.00000 0.00000 2.54469 R30 2.05629 -0.00000 -0.00000 0.00000 -0.00000 2.05629 R31 2.51805 -0.00000 0.00000 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0.00100 0.00000 0.00000 -0.00000 0.00000 0.00100 D110 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 -0.00000 0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.716457D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675974 5.266851 7.282243 2 9 0 -1.112107 8.030637 3.892237 3 9 0 3.895939 9.709995 3.958768 4 8 0 3.114745 5.646230 4.846703 5 1 0 3.306534 5.419898 3.914983 6 7 0 5.274086 7.430742 0.934986 7 7 0 4.410489 6.014520 2.459421 8 7 0 4.980437 7.078946 3.073780 9 7 0 2.050522 7.512675 8.466842 10 7 0 -0.484188 9.387383 15.401901 11 6 0 4.610223 6.276184 1.179758 12 6 0 5.484035 7.909611 2.148424 13 6 0 4.949458 7.185138 4.522137 14 6 0 3.544682 6.939803 5.041683 15 6 0 2.434321 8.036713 4.932854 16 6 0 1.071794 7.565214 4.585927 17 6 0 0.122055 8.444076 4.215696 18 6 0 0.362461 9.864365 4.399315 19 6 0 1.650049 10.255213 4.347621 20 6 0 2.671542 9.404776 4.441695 21 6 0 3.085509 7.562553 6.293822 22 6 0 2.306318 6.890288 7.353251 23 6 0 1.026411 5.483205 8.854807 24 6 0 1.324887 6.728191 9.334692 25 6 0 0.937753 7.281965 10.646720 26 6 0 0.400422 6.469918 11.652753 27 6 0 0.030989 7.006642 12.875482 28 6 0 0.201103 8.375252 13.112424 29 6 0 0.743880 9.195433 12.117780 30 6 0 1.107974 8.648382 10.897392 31 6 0 -0.177933 8.935553 14.378845 32 1 0 4.264316 5.609179 0.403774 33 1 0 5.980237 8.834813 2.399899 34 1 0 0.846360 6.508856 4.649433 35 1 0 -0.458737 10.489162 4.744740 36 1 0 3.720721 8.340003 6.705882 37 1 0 0.459393 4.694672 9.327262 38 1 0 0.277641 5.404633 11.490619 39 1 0 -0.382997 6.371202 13.650064 40 1 0 0.876321 10.255212 12.303995 41 1 0 1.529246 9.276675 10.121803 42 1 0 5.323230 8.167787 4.797215 43 1 0 5.598901 6.417453 4.951371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186911 0.000000 3 F 5.976224 5.282536 0.000000 4 O 2.854093 4.945976 4.232360 0.000000 5 H 3.744407 5.132335 4.330617 0.977809 0.000000 6 N 7.610289 7.063191 4.029583 4.811316 4.098187 7 N 5.594300 6.051178 4.021111 2.741114 1.921186 8 N 5.649276 6.220504 2.980227 2.945630 2.502401 9 N 2.566571 5.585474 5.343829 4.209703 5.164949 10 N 9.358094 11.606352 12.257034 11.762685 12.730270 11 C 6.846086 6.571202 4.474835 4.009960 3.148696 12 C 6.916763 6.823827 3.006789 4.244660 3.749788 13 C 4.691877 6.152577 2.793240 2.416558 2.486746 14 C 3.363175 4.919027 2.995004 1.377024 1.906902 15 C 3.710371 3.695953 2.425911 2.486927 2.940159 16 C 3.594110 2.338214 3.601279 2.814987 3.169639 17 C 4.681146 1.341161 3.988830 4.145154 4.401930 18 C 5.583344 2.407080 3.564180 5.056470 5.353077 19 C 5.787610 3.575698 2.343607 4.861804 5.129463 20 C 5.116863 4.062778 1.351119 3.806196 4.069384 21 C 2.869497 4.858671 3.274260 2.401521 3.209158 22 C 1.742964 4.996463 4.690432 2.912734 3.870939 23 C 1.715139 5.974092 7.076097 4.522457 5.441032 24 C 2.543879 6.103738 6.663484 4.951392 5.917077 25 C 3.990660 7.098273 7.705511 6.407428 7.375276 26 C 4.709115 8.059107 9.050643 7.373489 8.331933 27 C 6.084174 9.113392 10.087306 8.707558 9.671478 28 C 6.769669 9.319610 9.961062 9.179271 10.147449 29 C 6.299601 8.512403 8.761833 8.431276 9.386572 30 C 4.982638 7.374454 7.552766 7.046339 8.000675 31 C 8.201104 10.566953 11.214909 10.607691 11.575566 32 H 7.357311 6.851186 5.439703 4.589390 3.644415 33 H 7.422554 7.292127 2.745963 4.936087 4.594106 34 H 3.026966 2.593214 4.474845 2.434873 2.788853 35 H 6.186149 2.682908 4.493112 6.019482 6.368924 36 H 3.735967 5.600762 3.074770 3.328689 4.060503 37 H 2.447358 6.567935 8.110736 5.294503 6.158321 38 H 4.436749 8.158597 9.399840 7.228357 8.158718 39 H 6.782927 9.924743 11.107567 9.500472 10.454158 40 H 7.123285 8.925259 8.891466 9.047899 9.983071 41 H 4.915620 6.880178 6.616041 6.597016 7.520511 42 H 5.281408 6.500104 2.262423 3.352329 3.520837 43 H 4.705976 6.982962 3.837469 2.603223 2.706318 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193103 6.625936 6.152856 0.000000 10 N 15.693240 14.242256 13.681139 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821929 15.424070 12 C 1.321297 2.200134 1.341604 7.202012 14.610207 13 C 3.610174 2.432207 1.452574 4.906303 12.358951 14 C 4.482947 2.876429 2.439957 3.780531 11.382292 15 C 4.941095 3.756645 3.294872 3.593186 10.951846 16 C 5.568367 4.251301 4.219068 4.002771 11.078208 17 C 6.191391 5.232390 5.174111 4.760119 11.242266 18 C 6.484455 5.913631 5.553495 4.992471 11.045417 19 C 5.723405 5.400816 4.775231 4.964864 11.291820 20 C 4.792395 4.295018 3.551291 4.490826 11.405484 21 C 5.790023 4.342190 3.767399 2.407426 9.951374 22 C 7.091817 5.398526 5.049789 1.301108 8.877115 23 C 9.195608 7.255016 7.183382 2.306094 7.771032 24 C 9.308319 7.569651 7.258449 1.376635 6.866956 25 C 10.636903 8.983217 8.586846 2.458323 5.391330 26 C 11.812972 10.040189 9.744035 3.736335 4.832209 27 C 13.047811 11.342780 10.980693 4.875519 3.509434 28 C 13.225628 11.695233 11.193605 5.074034 2.595330 29 C 12.193924 10.809539 10.208911 4.227095 3.511473 30 C 10.866861 9.436270 8.869498 2.843554 4.834429 31 C 14.585140 13.101859 12.564245 6.476293 1.159563 32 H 2.149398 2.100321 3.130811 8.575386 16.179212 33 H 2.148496 3.228266 2.129973 7.348368 14.530870 34 H 5.852499 4.212308 4.460748 4.126775 11.210345 35 H 7.532159 6.996747 6.633724 5.386083 10.713993 36 H 6.045076 4.890408 4.045901 2.564180 9.715915 37 H 10.054732 8.032459 8.076548 3.348605 7.733894 38 H 11.852888 9.950624 9.785845 4.090253 5.633898 39 H 13.957021 12.179295 11.879609 5.838730 3.489486 40 H 12.512887 11.286694 10.589112 4.860453 3.493012 41 H 10.091030 8.812225 8.149561 2.474332 5.652045 42 H 3.932234 3.306802 2.067198 4.960439 12.152073 43 H 4.154949 2.790071 2.084566 5.113614 12.451427 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615600 1.517732 0.000000 15 C 4.681852 4.131582 2.686966 1.564595 0.000000 16 C 5.077801 5.052515 3.896769 2.591145 1.482953 17 C 5.836122 5.771490 4.998264 3.828768 2.454961 18 C 6.425268 5.926053 5.313557 4.369466 2.813820 19 C 5.884782 5.003776 4.510202 3.881147 2.424732 20 C 4.918007 3.924886 3.181535 2.682993 1.472789 21 C 5.489367 4.801844 2.599157 1.471908 1.581489 22 C 6.617939 6.182810 3.884371 2.622851 2.681230 23 C 8.507579 8.410317 6.087603 4.796174 4.887159 24 C 8.803447 8.386699 6.042103 4.837582 4.724325 25 C 10.204019 9.658347 7.322136 6.191091 5.954630 26 C 11.289091 10.874195 8.488284 7.335763 7.193652 27 C 12.581451 12.067346 9.695441 8.585972 8.361960 28 C 12.893213 12.179306 9.887178 8.853073 8.485707 29 C 11.962899 11.113527 8.911901 7.937476 7.471505 30 C 10.598372 9.810206 7.585642 6.568571 6.140769 31 C 14.290366 13.516421 11.247612 10.248096 9.841672 32 H 1.080138 3.134247 4.462508 4.878383 5.454757 33 H 3.148375 1.079562 2.878858 4.062267 4.430164 34 H 5.124397 5.452082 4.160405 2.760529 2.221777 35 H 7.493506 6.979361 6.341506 5.358497 3.797325 36 H 5.965619 4.905603 2.759031 2.181997 2.211434 37 H 9.279676 9.333733 7.032235 5.738102 5.863480 38 H 11.218053 10.984446 8.576468 7.390472 7.388057 39 H 13.433161 13.002942 10.602671 9.479146 9.311335 40 H 12.390453 11.395987 9.304468 8.417439 7.853841 41 H 9.922476 9.004665 6.886845 5.943953 5.411271 42 H 4.143976 2.666197 1.086726 2.175073 2.895061 43 H 3.901602 3.177458 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761750 2.373265 1.346595 0.000000 20 C 2.442128 2.733844 2.354756 1.332495 0.000000 21 C 2.640447 3.725285 4.037634 3.619207 2.644906 22 C 3.104458 4.126683 4.620547 4.559300 3.864350 23 C 4.749754 5.577272 6.283853 6.593611 6.128682 24 C 4.828606 5.531291 5.926196 6.116902 5.737509 25 C 6.068889 6.585889 6.784528 7.001872 6.783413 26 C 7.182649 7.699650 8.008501 8.321958 8.109916 27 C 8.373291 8.778747 8.951081 9.268170 9.157092 28 C 8.609031 8.897345 8.840914 9.080499 9.074389 29 C 7.713233 7.962043 7.756781 7.894279 7.917196 30 C 6.403840 6.757133 6.652775 6.765741 6.685276 31 C 9.966990 10.179447 10.037217 10.281462 10.348267 32 H 5.613258 6.302834 7.021071 6.631286 5.766133 33 H 5.521179 6.145575 6.051203 4.955975 3.929535 34 H 1.082010 2.111355 3.399435 3.843462 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480133 4.377471 4.349925 3.676562 2.713128 37 H 5.576317 6.348223 7.142814 7.558710 7.137748 38 H 7.278294 7.885868 8.377529 8.742656 8.450990 39 H 9.257466 9.672599 9.916363 10.283689 10.164982 40 H 8.175750 8.322843 7.931001 7.993906 8.109367 41 H 5.812425 6.128254 5.869722 5.857756 5.795246 42 H 4.299122 5.240870 5.257940 4.248734 2.947538 43 H 4.684614 5.885937 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862027 3.587941 2.540541 1.475790 0.000000 26 C 6.092756 4.721744 3.032155 2.508934 1.400089 27 C 7.277182 5.973750 4.413338 3.780066 2.421859 28 C 7.448060 6.309130 5.212712 4.271646 2.796001 29 C 6.485985 5.518663 4.950500 3.764364 2.421356 30 C 5.126648 4.133746 3.767910 2.485200 1.399609 31 C 8.826254 7.727456 6.624510 5.707398 4.231768 32 H 6.316480 7.332818 9.050959 9.468565 10.898724 33 H 5.016048 6.466417 8.799972 8.614029 9.790201 34 H 2.971208 3.096385 4.332384 4.714737 6.047603 35 H 4.850399 5.234668 6.645142 6.196279 6.860734 36 H 1.085227 2.126334 4.476437 3.904946 4.939085 37 H 4.931833 3.482611 1.080050 2.210053 2.943448 38 H 6.288675 4.841540 2.741228 2.737983 2.161548 39 H 8.219741 6.866711 5.076363 4.654755 3.404988 40 H 6.946445 6.154467 5.889947 4.632262 3.404487 41 H 4.473656 3.736785 4.030947 2.675085 2.145756 42 H 2.759265 4.155368 6.491047 6.216742 7.364360 43 H 3.070924 4.102890 6.084185 6.130030 7.410175 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925187 13.244525 13.626101 12.746475 11.371687 33 H 11.060849 12.184974 12.180631 11.044759 9.796994 34 H 7.017611 8.281334 8.690340 7.937532 6.609312 35 H 8.038229 8.858709 8.655757 7.581671 6.610460 36 H 6.244449 7.311357 7.309770 6.235542 4.948768 37 H 2.926241 4.256595 5.285909 5.303280 4.303230 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871143 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609019 9.726997 9.768415 8.695814 7.430445 43 H 8.481478 9.702594 9.978577 9.090975 7.778216 31 32 33 34 35 31 C 0.000000 32 H 15.036653 0.000000 33 H 13.469534 4.163366 0.000000 34 H 10.079657 5.524261 6.068540 0.000000 35 H 9.762608 8.060115 7.049506 4.189892 0.000000 36 H 8.627198 6.889808 4.887917 3.980457 5.092429 37 H 6.626443 9.743838 9.777977 5.032205 7.444366 38 H 4.584407 11.783613 11.266184 6.953026 8.479479 39 H 2.673774 14.058535 13.157748 9.085242 9.811632 40 H 2.675435 13.216633 11.232035 8.522230 7.679808 41 H 4.599264 10.741099 8.923808 6.170412 5.859608 42 H 11.075193 5.193274 2.573656 4.776637 6.230785 43 H 11.339749 4.807812 3.535400 4.763000 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585203 2.284117 0.000000 39 H 8.302912 4.712430 2.456401 0.000000 40 H 6.564869 6.320948 4.954605 4.299223 0.000000 41 H 4.165145 4.771859 4.293353 4.954500 2.479074 42 H 2.498140 7.499385 8.825794 10.684647 8.971293 43 H 3.209684 6.966415 8.491371 10.557108 9.544226 41 42 43 41 H 0.000000 42 H 6.631379 0.000000 43 H 7.174302 1.778603 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): 0.3240883 0.0641935 0.0618321 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 2862.2137564298 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 = 2862.1796642004 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000018 -0.000009 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1129. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1800 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1129. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3136 1142. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001185 -0.000000168 0.000000071 2 9 -0.000000293 -0.000001806 0.000000002 3 9 -0.000001095 0.000000757 -0.000000095 4 8 0.000000984 0.000000394 0.000000075 5 1 0.000001055 0.000000498 0.000000038 6 7 0.000000096 0.000001285 0.000000019 7 7 0.000000691 0.000000956 0.000000074 8 7 0.000000246 0.000001246 -0.000000052 9 7 0.000000103 -0.000000007 -0.000000008 10 7 -0.000000801 -0.000001055 -0.000000044 11 6 0.000000607 0.000001129 -0.000000039 12 6 -0.000000291 0.000001610 -0.000000112 13 6 0.000000175 0.000001323 0.000000033 14 6 0.000000369 0.000000688 0.000000049 15 6 -0.000000369 -0.000000031 0.000000037 16 6 0.000000042 -0.000000655 0.000000004 17 6 -0.000000390 -0.000001103 -0.000000012 18 6 -0.000001227 -0.000000998 -0.000000061 19 6 -0.000001496 -0.000000399 -0.000000088 20 6 -0.000000876 0.000000165 -0.000000069 21 6 0.000000002 0.000000494 -0.000000051 22 6 0.000000372 0.000000070 0.000000006 23 6 0.000001030 -0.000000552 0.000000130 24 6 0.000000495 -0.000000325 0.000000040 25 6 0.000000182 -0.000000516 0.000000032 26 6 0.000000604 -0.000000746 0.000000086 27 6 0.000000363 -0.000000965 0.000000009 28 6 -0.000000316 -0.000000768 -0.000000007 29 6 -0.000000721 -0.000000501 -0.000000107 30 6 -0.000000494 -0.000000332 -0.000000022 31 6 -0.000000638 -0.000000864 0.000000027 32 1 0.000000952 0.000000833 0.000000083 33 1 -0.000000694 0.000001769 -0.000000096 34 1 0.000000532 -0.000000727 0.000000054 35 1 -0.000001481 -0.000001441 -0.000000083 36 1 -0.000000393 0.000000764 -0.000000054 37 1 0.000001505 -0.000000778 0.000000128 38 1 0.000001171 -0.000000777 0.000000106 39 1 0.000000700 -0.000001054 0.000000079 40 1 -0.000001294 -0.000000452 -0.000000082 41 1 -0.000000834 -0.000000208 -0.000000038 42 1 -0.000000324 0.000001540 -0.000000072 43 1 0.000000568 0.000001708 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001806 RMS 0.000000700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000029 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 76 127 DE= -4.87D-11 DEPred=-4.72D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 5.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00248 0.00358 0.00386 0.00594 0.00937 Eigenvalues --- 0.01329 0.01565 0.01624 0.01706 0.01818 Eigenvalues --- 0.01944 0.01968 0.01999 0.02031 0.02105 Eigenvalues --- 0.02131 0.02154 0.02168 0.02189 0.02204 Eigenvalues --- 0.02209 0.02231 0.02256 0.02313 0.02382 Eigenvalues --- 0.02466 0.02536 0.02586 0.02620 0.02897 Eigenvalues --- 0.03184 0.03809 0.04604 0.05096 0.05500 Eigenvalues --- 0.05792 0.05997 0.06530 0.06928 0.07471 Eigenvalues --- 0.07559 0.08075 0.09273 0.10893 0.12274 Eigenvalues --- 0.13067 0.14956 0.15728 0.15823 0.15909 Eigenvalues --- 0.15987 0.15998 0.16006 0.16018 0.16168 Eigenvalues --- 0.16469 0.17378 0.18895 0.20202 0.21114 Eigenvalues --- 0.22002 0.22575 0.22864 0.23026 0.23855 Eigenvalues --- 0.24056 0.24497 0.24742 0.24923 0.25007 Eigenvalues --- 0.25872 0.25902 0.26100 0.26772 0.28077 Eigenvalues --- 0.29229 0.29986 0.30954 0.31320 0.32730 Eigenvalues --- 0.33214 0.33511 0.34392 0.34724 0.34927 Eigenvalues --- 0.35044 0.35211 0.35288 0.35368 0.35419 Eigenvalues --- 0.35435 0.35512 0.35644 0.35849 0.35997 Eigenvalues --- 0.36054 0.36436 0.36796 0.40283 0.42265 Eigenvalues --- 0.42538 0.43454 0.44611 0.45852 0.46593 Eigenvalues --- 0.46796 0.47897 0.48190 0.49567 0.50308 Eigenvalues --- 0.50965 0.51132 0.52152 0.52909 0.53975 Eigenvalues --- 0.54263 0.56941 0.57789 0.58721 0.60412 Eigenvalues --- 0.64520 0.68093 1.28525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.42964788D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.48165508D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 -0.00000 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0.00000 2.58372 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 0.00000 0.00000 0.00000 0.00000 1.55291 A2 1.86620 -0.00000 0.00000 -0.00000 -0.00000 1.86620 A3 1.79354 0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 -0.00000 0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12358 A12 1.92772 -0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 -0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90441 -0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 -0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A20 1.90840 0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 -0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 0.00000 0.00000 -0.00000 -0.00000 2.00480 A24 2.11733 0.00000 0.00000 0.00000 0.00000 2.11733 A25 2.10779 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0.00000 0.00000 0.00000 -0.00717 D96 3.13519 -0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01127 -0.00000 0.00000 -0.00000 -0.00000 -0.01127 D101 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13370 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 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 0.000017 0.000004 NO Predicted change in Energy=-4.591147D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675942 5.266863 7.282234 2 9 0 -1.112105 8.030621 3.892198 3 9 0 3.895934 9.709997 3.958770 4 8 0 3.114746 5.646231 4.846707 5 1 0 3.306537 5.419899 3.914988 6 7 0 5.274104 7.430742 0.934997 7 7 0 4.410497 6.014523 2.459429 8 7 0 4.980441 7.078950 3.073790 9 7 0 2.050514 7.512678 8.466843 10 7 0 -0.484149 9.387373 15.401922 11 6 0 4.610238 6.276186 1.179767 12 6 0 5.484045 7.909613 2.148435 13 6 0 4.949455 7.185143 4.522146 14 6 0 3.544678 6.939806 5.041685 15 6 0 2.434313 8.036711 4.932847 16 6 0 1.071791 7.565207 4.585909 17 6 0 0.122052 8.444064 4.215668 18 6 0 0.362451 9.864355 4.399287 19 6 0 1.650038 10.255207 4.347604 20 6 0 2.671534 9.404774 4.441687 21 6 0 3.085494 7.562558 6.293820 22 6 0 2.306302 6.890294 7.353248 23 6 0 1.026384 5.483216 8.854801 24 6 0 1.324875 6.728196 9.334691 25 6 0 0.937751 7.281967 10.646724 26 6 0 0.400419 6.469919 11.652756 27 6 0 0.030996 7.006640 12.875488 28 6 0 0.201122 8.375248 13.112436 29 6 0 0.743899 9.195430 12.117793 30 6 0 1.107983 8.648381 10.897401 31 6 0 -0.177903 8.935545 14.378862 32 1 0 4.264336 5.609179 0.403782 33 1 0 5.980246 8.834816 2.399912 34 1 0 0.846361 6.508848 4.649414 35 1 0 -0.458752 10.489149 4.744705 36 1 0 3.720702 8.340011 6.705882 37 1 0 0.459361 4.694685 9.327253 38 1 0 0.277630 5.404636 11.490617 39 1 0 -0.382990 6.371200 13.650070 40 1 0 0.876348 10.255207 12.304012 41 1 0 1.529255 9.276675 10.121812 42 1 0 5.323224 8.167795 4.797225 43 1 0 5.598899 6.417461 4.951385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186897 0.000000 3 F 5.976220 5.282536 0.000000 4 O 2.854097 4.945975 4.232361 0.000000 5 H 3.744410 5.132327 4.330617 0.977809 0.000000 6 N 7.610292 7.063182 4.029585 4.811318 4.098189 7 N 5.594303 6.051165 4.021110 2.741114 1.921186 8 N 5.649280 6.220497 2.980227 2.945630 2.502402 9 N 2.566571 5.585499 5.343829 4.209703 5.164949 10 N 9.358094 11.606414 12.257036 11.762685 12.730271 11 C 6.846088 6.571189 4.474835 4.009961 3.148697 12 C 6.916767 6.823822 3.006791 4.244661 3.749790 13 C 4.691883 6.152575 2.793239 2.416558 2.486747 14 C 3.363178 4.919027 2.995003 1.377024 1.906902 15 C 3.710364 3.695953 2.425911 2.486927 2.940156 16 C 3.594100 2.338214 3.601279 2.814987 3.169633 17 C 4.681133 1.341161 3.988830 4.145153 4.401923 18 C 5.583330 2.407080 3.564181 5.056470 5.353072 19 C 5.787599 3.575697 2.343607 4.861804 5.129459 20 C 5.116856 4.062777 1.351119 3.806196 4.069382 21 C 2.869497 4.858674 3.274258 2.401521 3.209157 22 C 1.742964 4.996470 4.690430 2.912735 3.870939 23 C 1.715139 5.974097 7.076094 4.522460 5.441035 24 C 2.543879 6.103762 6.663483 4.951393 5.917078 25 C 3.990660 7.098310 7.705511 6.407428 7.375277 26 C 4.709115 8.059142 9.050643 7.373488 8.331933 27 C 6.084174 9.113437 10.087306 8.707558 9.671478 28 C 6.769668 9.319663 9.961064 9.179271 10.147450 29 C 6.299601 8.512458 8.761835 8.431276 9.386573 30 C 4.982638 7.374503 7.552767 7.046340 8.000677 31 C 8.201104 10.567012 11.214911 10.607691 11.575567 32 H 7.357313 6.851171 5.439703 4.589391 3.644416 33 H 7.422559 7.292124 2.745967 4.936088 4.594108 34 H 3.026958 2.593213 4.474845 2.434872 2.788846 35 H 6.186133 2.682909 4.493112 6.019481 6.368919 36 H 3.735969 5.600764 3.074766 3.328689 4.060502 37 H 2.447358 6.567937 8.110733 5.294507 6.158325 38 H 4.436749 8.158623 9.399838 7.228356 8.158717 39 H 6.782927 9.924785 11.107567 9.500471 10.454158 40 H 7.123285 8.925321 8.891469 9.047900 9.983073 41 H 4.915619 6.880227 6.616042 6.597018 7.520513 42 H 5.281414 6.500103 2.262421 3.352329 3.520837 43 H 4.705988 6.982960 3.837468 2.603223 2.706320 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193103 6.625934 6.152854 0.000000 10 N 15.693240 14.242254 13.681133 7.618026 0.000000 11 C 1.354116 1.321324 2.090168 7.821929 15.424070 12 C 1.321297 2.200134 1.341604 7.202011 14.610202 13 C 3.610174 2.432207 1.452574 4.906299 12.358939 14 C 4.482948 2.876428 2.439957 3.780530 11.382290 15 C 4.941095 3.756640 3.294870 3.593193 10.951860 16 C 5.568363 4.251293 4.219063 4.002788 11.078239 17 C 6.191385 5.232380 5.174105 4.760140 11.242312 18 C 6.484451 5.913623 5.553491 4.992490 11.045461 19 C 5.723403 5.400809 4.775228 4.964875 11.291848 20 C 4.792394 4.295013 3.551289 4.490833 11.405498 21 C 5.790024 4.342189 3.767399 2.407426 9.951372 22 C 7.091818 5.398526 5.049790 1.301108 8.877115 23 C 9.195611 7.255018 7.183385 2.306094 7.771033 24 C 9.308321 7.569651 7.258448 1.376635 6.866956 25 C 10.636904 8.983216 8.586843 2.458322 5.391330 26 C 11.812973 10.040187 9.744032 3.736335 4.832209 27 C 13.047811 11.342779 10.980689 4.875519 3.509434 28 C 13.225629 11.695231 11.193600 5.074034 2.595330 29 C 12.193925 10.809538 10.208906 4.227095 3.511474 30 C 10.866862 9.436269 8.869494 2.843554 4.834429 31 C 14.585140 13.101857 12.564239 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575387 16.179216 33 H 2.148496 3.228266 2.129973 7.348366 14.530863 34 H 5.852494 4.212298 4.460743 4.126793 11.210378 35 H 7.532155 6.996738 6.633720 5.386103 10.714048 36 H 6.045075 4.890407 4.045900 2.564175 9.715907 37 H 10.054736 8.032463 8.076551 3.348605 7.733895 38 H 11.852888 9.950623 9.785843 4.090253 5.633898 39 H 13.957021 12.179294 11.879605 5.838730 3.489487 40 H 12.512887 11.286692 10.589107 4.860453 3.493012 41 H 10.091032 8.812225 8.149558 2.474332 5.652045 42 H 3.932234 3.306802 2.067198 4.960434 12.152059 43 H 4.154949 2.790072 2.084566 5.113607 12.451408 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615601 1.517732 0.000000 15 C 4.681849 4.131582 2.686966 1.564595 0.000000 16 C 5.077793 5.052512 3.896767 2.591145 1.482953 17 C 5.836112 5.771486 4.998263 3.828768 2.454961 18 C 6.425260 5.926051 5.313556 4.369466 2.813820 19 C 5.884776 5.003775 4.510201 3.881147 2.424731 20 C 4.918004 3.924885 3.181534 2.682993 1.472790 21 C 5.489366 4.801844 2.599158 1.471908 1.581489 22 C 6.617939 6.182810 3.884371 2.622851 2.681231 23 C 8.507582 8.410320 6.087605 4.796176 4.887159 24 C 8.803449 8.386699 6.042100 4.837582 4.724330 25 C 10.204020 9.658345 7.322130 6.191090 5.954638 26 C 11.289092 10.874193 8.488278 7.335762 7.193659 27 C 12.581452 12.067343 9.695434 8.585971 8.361969 28 C 12.893214 12.179302 9.887168 8.853072 8.485719 29 C 11.962900 11.113523 8.911891 7.937474 7.471517 30 C 10.598373 9.810204 7.585634 6.568570 6.140781 31 C 14.290367 13.516417 11.247602 10.248095 9.841685 32 H 1.080138 3.134247 4.462508 4.878383 5.454753 33 H 3.148375 1.079562 2.878858 4.062268 4.430166 34 H 5.124388 5.452078 4.160404 2.760529 2.221777 35 H 7.493497 6.979359 6.341505 5.358497 3.797324 36 H 5.965618 4.905603 2.759032 2.181997 2.211434 37 H 9.279679 9.333736 7.032239 5.738104 5.863478 38 H 11.218053 10.984444 8.576464 7.390471 7.388061 39 H 13.433161 13.002939 10.602664 9.479144 9.311343 40 H 12.390455 11.395983 9.304457 8.417438 7.853856 41 H 9.922477 9.004663 6.886837 5.943953 5.411284 42 H 4.143975 2.666197 1.086726 2.175073 2.895062 43 H 3.901603 3.177457 1.093324 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373265 1.346594 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640449 3.725286 4.037634 3.619207 2.644905 22 C 3.104463 4.126688 4.620550 4.559301 3.864350 23 C 4.749757 5.577275 6.283852 6.593609 6.128680 24 C 4.828620 5.531309 5.926210 6.116909 5.737513 25 C 6.068910 6.585917 6.784553 7.001887 6.783421 26 C 7.182668 7.699676 8.008523 8.321971 8.109923 27 C 8.373314 8.778779 8.951111 9.268188 9.157101 28 C 8.609059 8.897385 8.840952 9.080523 9.074401 29 C 7.713263 7.962086 7.756823 7.894305 7.917210 30 C 6.403867 6.757171 6.652811 6.765764 6.685287 31 C 9.967020 10.179491 10.037259 10.281489 10.348281 32 H 5.613249 6.302822 7.021061 6.631279 5.766128 33 H 5.521178 6.145574 6.051204 4.955977 3.929538 34 H 1.082010 2.111355 3.399435 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377473 4.349926 3.676561 2.713126 37 H 5.576317 6.348222 7.142809 7.558705 7.137745 38 H 7.278307 7.885887 8.377544 8.742664 8.450994 39 H 9.257487 9.672630 9.916391 10.283706 10.164990 40 H 8.175783 8.322891 7.931049 7.993937 8.109383 41 H 5.812454 6.128295 5.869761 5.857781 5.795260 42 H 4.299122 5.240870 5.257941 4.248735 2.947539 43 H 4.684613 5.885936 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540541 1.475790 0.000000 26 C 6.092756 4.721744 3.032156 2.508934 1.400089 27 C 7.277181 5.973750 4.413338 3.780066 2.421859 28 C 7.448059 6.309129 5.212712 4.271646 2.796001 29 C 6.485984 5.518663 4.950500 3.764364 2.421356 30 C 5.126648 4.133746 3.767910 2.485200 1.399609 31 C 8.826253 7.727456 6.624510 5.707398 4.231768 32 H 6.316479 7.332819 9.050962 9.468567 10.898726 33 H 5.016049 6.466418 8.799974 8.614028 9.790198 34 H 2.971211 3.096393 4.332391 4.714754 6.047627 35 H 4.850400 5.234671 6.645140 6.196294 6.860762 36 H 1.085227 2.126333 4.476437 3.904943 4.939080 37 H 4.931834 3.482611 1.080050 2.210053 2.943449 38 H 6.288674 4.841539 2.741228 2.737982 2.161548 39 H 8.219740 6.866711 5.076363 4.654755 3.404988 40 H 6.946444 6.154467 5.889947 4.632262 3.404487 41 H 4.473656 3.736785 4.030947 2.675085 2.145756 42 H 2.759265 4.155368 6.491049 6.216739 7.364353 43 H 3.070925 4.102891 6.084189 6.130025 7.410166 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925189 13.244528 13.626105 12.746479 11.371691 33 H 11.060846 12.184970 12.180626 11.044753 9.796990 34 H 7.017633 8.281360 8.690370 7.937563 6.609341 35 H 8.038256 8.858745 8.655804 7.581722 6.610503 36 H 6.244444 7.311351 7.309762 6.235534 4.948760 37 H 2.926242 4.256596 5.285910 5.303280 4.303230 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405001 3.871143 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609012 9.726988 9.768403 8.695802 7.430435 43 H 8.481469 9.702582 9.978561 9.090959 7.778203 31 32 33 34 35 31 C 0.000000 32 H 15.036657 0.000000 33 H 13.469527 4.163366 0.000000 34 H 10.079689 5.524251 6.068538 0.000000 35 H 9.762660 8.060104 7.049508 4.189892 0.000000 36 H 8.627190 6.889807 4.887918 3.980460 5.092430 37 H 6.626444 9.743842 9.777980 5.032209 7.444360 38 H 4.584408 11.783614 11.266182 6.953042 8.479497 39 H 2.673774 14.058537 13.157744 9.085266 9.811665 40 H 2.675435 13.216637 11.232029 8.522263 7.679866 41 H 4.599264 10.741103 8.923805 6.170442 5.859654 42 H 11.075180 5.193274 2.573655 4.776636 6.230785 43 H 11.339732 4.807813 3.535398 4.762999 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585200 2.284119 0.000000 39 H 8.302907 4.712431 2.456401 0.000000 40 H 6.564860 6.320947 4.954605 4.299223 0.000000 41 H 4.165136 4.771858 4.293353 4.954501 2.479074 42 H 2.498140 7.499387 8.825789 10.684639 8.971279 43 H 3.209686 6.966422 8.491364 10.557096 9.544208 41 42 43 41 H 0.000000 42 H 6.631368 0.000000 43 H 7.174289 1.778603 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): 0.3240876 0.0641934 0.0618321 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 2862.2133191584 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 = 2862.1792269354 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000014 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2346 1840. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1946 1837. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001262 -0.000000342 0.000000164 2 9 -0.000000160 -0.000001757 0.000000090 3 9 -0.000001163 0.000000750 -0.000000142 4 8 0.000000945 0.000000436 0.000000055 5 1 0.000001081 0.000000461 0.000000082 6 7 -0.000000096 0.000001464 -0.000000167 7 7 0.000000869 0.000001098 0.000000014 8 7 0.000000194 0.000001270 0.000000006 9 7 -0.000000077 0.000000080 0.000000020 10 7 -0.000000889 -0.000001004 -0.000000037 11 6 0.000000552 0.000000913 0.000000090 12 6 -0.000000156 0.000001427 0.000000123 13 6 0.000000182 0.000001353 -0.000000084 14 6 0.000000306 0.000000589 -0.000000021 15 6 -0.000000021 0.000000121 -0.000000071 16 6 -0.000000086 -0.000000647 -0.000000009 17 6 -0.000000701 -0.000001112 -0.000000034 18 6 -0.000001087 -0.000001012 -0.000000049 19 6 -0.000001356 -0.000000406 -0.000000066 20 6 -0.000001045 0.000000281 -0.000000106 21 6 0.000000048 0.000000418 -0.000000030 22 6 0.000000329 0.000000087 0.000000049 23 6 0.000001166 -0.000000489 0.000000076 24 6 0.000000463 -0.000000381 0.000000010 25 6 0.000000224 -0.000000475 0.000000029 26 6 0.000000652 -0.000000722 0.000000086 27 6 0.000000375 -0.000000732 0.000000082 28 6 -0.000000368 -0.000000766 0.000000019 29 6 -0.000000844 -0.000000581 0.000000048 30 6 -0.000000496 -0.000000399 -0.000000016 31 6 -0.000000519 -0.000001015 -0.000000168 32 1 0.000000919 0.000000835 0.000000008 33 1 -0.000000669 0.000001813 -0.000000094 34 1 0.000000514 -0.000000851 0.000000059 35 1 -0.000001520 -0.000001431 -0.000000060 36 1 -0.000000372 0.000000811 -0.000000026 37 1 0.000001537 -0.000000778 0.000000127 38 1 0.000001192 -0.000000810 0.000000106 39 1 0.000000707 -0.000001046 0.000000054 40 1 -0.000001326 -0.000000466 -0.000000106 41 1 -0.000000816 -0.000000200 -0.000000073 42 1 -0.000000322 0.000001528 -0.000000048 43 1 0.000000574 0.000001686 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001813 RMS 0.000000705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000077 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 76 128 DE= 4.77D-11 DEPred=-4.59D-12 R=-1.04D+01 Trust test=-1.04D+01 RLast= 4.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00195 0.00284 0.00399 0.00645 0.00901 Eigenvalues --- 0.01331 0.01565 0.01633 0.01718 0.01819 Eigenvalues --- 0.01932 0.01972 0.01983 0.02039 0.02104 Eigenvalues --- 0.02135 0.02154 0.02170 0.02193 0.02205 Eigenvalues --- 0.02209 0.02232 0.02249 0.02318 0.02382 Eigenvalues --- 0.02464 0.02536 0.02587 0.02622 0.02894 Eigenvalues --- 0.03125 0.03755 0.04591 0.05097 0.05552 Eigenvalues --- 0.05791 0.05983 0.06521 0.06932 0.07469 Eigenvalues --- 0.07623 0.08078 0.09275 0.10990 0.12268 Eigenvalues --- 0.13144 0.14984 0.15747 0.15831 0.15909 Eigenvalues --- 0.15990 0.15998 0.16006 0.16017 0.16178 Eigenvalues --- 0.16520 0.17371 0.19013 0.20203 0.21135 Eigenvalues --- 0.22003 0.22575 0.22865 0.23026 0.23857 Eigenvalues --- 0.24058 0.24496 0.24792 0.24943 0.25003 Eigenvalues --- 0.25854 0.25903 0.26072 0.26827 0.28094 Eigenvalues --- 0.29345 0.29987 0.31019 0.31319 0.32707 Eigenvalues --- 0.33208 0.33527 0.34396 0.34741 0.34932 Eigenvalues --- 0.35048 0.35220 0.35291 0.35379 0.35419 Eigenvalues --- 0.35439 0.35511 0.35655 0.35848 0.36018 Eigenvalues --- 0.36089 0.36453 0.36838 0.40438 0.42311 Eigenvalues --- 0.42537 0.43486 0.44627 0.45854 0.46593 Eigenvalues --- 0.46845 0.47899 0.48193 0.49689 0.50309 Eigenvalues --- 0.50955 0.51631 0.52175 0.52914 0.54167 Eigenvalues --- 0.54277 0.56991 0.57790 0.58730 0.60459 Eigenvalues --- 0.64517 0.68145 1.28528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.47696182D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24152 0.75848 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 -0.00000 0.00000 3.29372 R2 3.24114 -0.00000 -0.00000 0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 -0.00000 0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 0.00000 2.55325 R5 1.84779 -0.00000 -0.00000 0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 -0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 0.00000 -0.00000 2.74497 R13 2.45874 0.00000 -0.00000 0.00000 -0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 -0.00000 0.00000 2.19126 R16 2.04117 0.00000 0.00000 -0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 0.00000 2.86810 R19 2.05362 -0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.95666 0.00000 0.00000 -0.00000 -0.00000 2.95666 R22 2.78150 0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80237 0.00000 0.00000 0.00000 0.00000 2.80237 R24 2.78317 0.00000 -0.00000 0.00000 -0.00000 2.78317 R25 2.98858 -0.00000 0.00000 -0.00000 0.00000 2.98858 R26 2.54340 0.00000 -0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 -0.00000 0.00000 2.04470 R28 2.74416 0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54469 -0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 0.00000 0.00000 -0.00000 0.00000 2.05629 R31 2.51805 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 -0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.152256D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675967 5.266854 7.282241 2 9 0 -1.112107 8.030634 3.892230 3 9 0 3.895937 9.709994 3.958767 4 8 0 3.114746 5.646230 4.846703 5 1 0 3.306534 5.419899 3.914984 6 7 0 5.274092 7.430742 0.934988 7 7 0 4.410489 6.014522 2.459422 8 7 0 4.980438 7.078947 3.073782 9 7 0 2.050520 7.512675 8.466842 10 7 0 -0.484180 9.387381 15.401905 11 6 0 4.610226 6.276186 1.179760 12 6 0 5.484039 7.909611 2.148427 13 6 0 4.949457 7.185139 4.522139 14 6 0 3.544682 6.939803 5.041683 15 6 0 2.434319 8.036712 4.932853 16 6 0 1.071793 7.565212 4.585923 17 6 0 0.122054 8.444073 4.215692 18 6 0 0.362459 9.864363 4.399312 19 6 0 1.650046 10.255211 4.347619 20 6 0 2.671541 9.404775 4.441693 21 6 0 3.085506 7.562554 6.293822 22 6 0 2.306315 6.890289 7.353250 23 6 0 1.026404 5.483208 8.854806 24 6 0 1.324884 6.728192 9.334691 25 6 0 0.937753 7.281966 10.646721 26 6 0 0.400423 6.469918 11.652754 27 6 0 0.030991 7.006642 12.875483 28 6 0 0.201107 8.375252 13.112426 29 6 0 0.743883 9.195433 12.117782 30 6 0 1.107975 8.648382 10.897394 31 6 0 -0.177927 8.935552 14.378848 32 1 0 4.264319 5.609181 0.403775 33 1 0 5.980243 8.834812 2.399903 34 1 0 0.846361 6.508854 4.649428 35 1 0 -0.458740 10.489158 4.744736 36 1 0 3.720718 8.340005 6.705882 37 1 0 0.459385 4.694675 9.327260 38 1 0 0.277640 5.404634 11.490619 39 1 0 -0.382995 6.371202 13.650066 40 1 0 0.876325 10.255211 12.303998 41 1 0 1.529247 9.276675 10.121804 42 1 0 5.323229 8.167789 4.797217 43 1 0 5.598901 6.417455 4.951373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186907 0.000000 3 F 5.976224 5.282536 0.000000 4 O 2.854094 4.945976 4.232361 0.000000 5 H 3.744408 5.132333 4.330616 0.977809 0.000000 6 N 7.610291 7.063192 4.029583 4.811317 4.098188 7 N 5.594301 6.051174 4.021109 2.741114 1.921186 8 N 5.649277 6.220503 2.980226 2.945630 2.502402 9 N 2.566571 5.585478 5.343830 4.209703 5.164949 10 N 9.358094 11.606363 12.257035 11.762685 12.730270 11 C 6.846087 6.571200 4.474833 4.009960 3.148697 12 C 6.916764 6.823829 3.006789 4.244661 3.749789 13 C 4.691879 6.152577 2.793240 2.416558 2.486746 14 C 3.363176 4.919027 2.995004 1.377024 1.906902 15 C 3.710369 3.695953 2.425911 2.486927 2.940158 16 C 3.594107 2.338214 3.601278 2.814987 3.169636 17 C 4.681142 1.341161 3.988829 4.145154 4.401928 18 C 5.583339 2.407080 3.564180 5.056470 5.353075 19 C 5.787606 3.575697 2.343607 4.861804 5.129461 20 C 5.116862 4.062777 1.351119 3.806196 4.069383 21 C 2.869497 4.858672 3.274261 2.401521 3.209158 22 C 1.742964 4.996464 4.690432 2.912735 3.870939 23 C 1.715139 5.974091 7.076096 4.522458 5.441033 24 C 2.543879 6.103742 6.663484 4.951392 5.917077 25 C 3.990660 7.098279 7.705511 6.407428 7.375276 26 C 4.709115 8.059113 9.050644 7.373489 8.331933 27 C 6.084174 9.113400 10.087307 8.707558 9.671478 28 C 6.769668 9.319619 9.961064 9.179271 10.147450 29 C 6.299601 8.512412 8.761835 8.431276 9.386572 30 C 4.982638 7.374462 7.552767 7.046339 8.000676 31 C 8.201104 10.566963 11.214911 10.607691 11.575566 32 H 7.357312 6.851183 5.439701 4.589390 3.644416 33 H 7.422556 7.292130 2.745966 4.936088 4.594107 34 H 3.026964 2.593214 4.474845 2.434873 2.788850 35 H 6.186143 2.682909 4.493112 6.019481 6.368922 36 H 3.735968 5.600762 3.074771 3.328689 4.060502 37 H 2.447358 6.567933 8.110736 5.294505 6.158322 38 H 4.436749 8.158602 9.399840 7.228357 8.158718 39 H 6.782927 9.924750 11.107568 9.500472 10.454158 40 H 7.123285 8.925269 8.891468 9.047899 9.983072 41 H 4.915620 6.880186 6.616042 6.597016 7.520511 42 H 5.281410 6.500104 2.262423 3.352329 3.520837 43 H 4.705979 6.982962 3.837469 2.603223 2.706320 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193103 6.625935 6.152855 0.000000 10 N 15.693241 14.242255 13.681137 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821929 15.424070 12 C 1.321297 2.200134 1.341604 7.202013 14.610207 13 C 3.610174 2.432207 1.452574 4.906302 12.358948 14 C 4.482948 2.876429 2.439957 3.780531 11.382292 15 C 4.941096 3.756642 3.294871 3.593187 10.951849 16 C 5.568367 4.251298 4.219067 4.002774 11.078214 17 C 6.191392 5.232387 5.174110 4.760122 11.242274 18 C 6.484457 5.913628 5.553494 4.992473 11.045423 19 C 5.723406 5.400813 4.775230 4.964865 11.291824 20 C 4.792395 4.295015 3.551290 4.490827 11.405486 21 C 5.790024 4.342189 3.767399 2.407426 9.951373 22 C 7.091818 5.398526 5.049790 1.301108 8.877115 23 C 9.195610 7.255016 7.183383 2.306094 7.771032 24 C 9.308320 7.569651 7.258449 1.376635 6.866956 25 C 10.636903 8.983217 8.586845 2.458323 5.391330 26 C 11.812973 10.040188 9.744035 3.736335 4.832209 27 C 13.047812 11.342780 10.980692 4.875519 3.509434 28 C 13.225629 11.695232 11.193604 5.074034 2.595330 29 C 12.193924 10.809538 10.208910 4.227095 3.511474 30 C 10.866862 9.436270 8.869497 2.843554 4.834429 31 C 14.585140 13.101859 12.564243 6.476293 1.159563 32 H 2.149398 2.100321 3.130811 8.575386 16.179213 33 H 2.148496 3.228266 2.129973 7.348368 14.530869 34 H 5.852499 4.212304 4.460747 4.126779 11.210353 35 H 7.532161 6.996744 6.633723 5.386085 10.714000 36 H 6.045076 4.890407 4.045900 2.564179 9.715913 37 H 10.054734 8.032460 8.076549 3.348605 7.733894 38 H 11.852889 9.950624 9.785845 4.090253 5.633898 39 H 13.957021 12.179295 11.879608 5.838730 3.489486 40 H 12.512887 11.286693 10.589111 4.860453 3.493012 41 H 10.091031 8.812225 8.149560 2.474332 5.652045 42 H 3.932234 3.306802 2.067198 4.960438 12.152070 43 H 4.154949 2.790072 2.084566 5.113613 12.451424 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615601 1.517732 0.000000 15 C 4.681851 4.131583 2.686965 1.564595 0.000000 16 C 5.077799 5.052516 3.896768 2.591145 1.482953 17 C 5.836120 5.771492 4.998264 3.828768 2.454961 18 C 6.425267 5.926055 5.313557 4.369466 2.813820 19 C 5.884780 5.003778 4.510201 3.881147 2.424731 20 C 4.918006 3.924887 3.181534 2.682993 1.472789 21 C 5.489367 4.801845 2.599157 1.471908 1.581489 22 C 6.617939 6.182810 3.884371 2.622851 2.681230 23 C 8.507580 8.410319 6.087604 4.796175 4.887159 24 C 8.803448 8.386699 6.042102 4.837582 4.724326 25 C 10.204019 9.658347 7.322135 6.191090 5.954632 26 C 11.289091 10.874195 8.488282 7.335763 7.193653 27 C 12.581451 12.067346 9.695439 8.585972 8.361962 28 C 12.893213 12.179306 9.887176 8.853073 8.485710 29 C 11.962899 11.113526 8.911899 7.937475 7.471507 30 C 10.598372 9.810206 7.585641 6.568571 6.140772 31 C 14.290366 13.516421 11.247610 10.248096 9.841675 32 H 1.080138 3.134247 4.462508 4.878383 5.454755 33 H 3.148375 1.079562 2.878858 4.062268 4.430166 34 H 5.124394 5.452082 4.160405 2.760529 2.221777 35 H 7.493504 6.979364 6.341506 5.358497 3.797324 36 H 5.965618 4.905603 2.759031 2.181997 2.211434 37 H 9.279677 9.333735 7.032236 5.738102 5.863479 38 H 11.218053 10.984446 8.576467 7.390472 7.388057 39 H 13.433161 13.002942 10.602669 9.479146 9.311336 40 H 12.390453 11.395986 9.304466 8.417439 7.853844 41 H 9.922476 9.004665 6.886844 5.943953 5.411273 42 H 4.143976 2.666197 1.086726 2.175073 2.895061 43 H 3.901603 3.177457 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761750 2.373265 1.346594 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640448 3.725284 4.037633 3.619206 2.644906 22 C 3.104459 4.126683 4.620546 4.559299 3.864349 23 C 4.749754 5.577271 6.283850 6.593609 6.128681 24 C 4.828609 5.531293 5.926197 6.116902 5.737509 25 C 6.068893 6.585894 6.784531 7.001873 6.783414 26 C 7.182653 7.699654 8.008503 8.321959 8.109917 27 C 8.373296 8.778752 8.951085 9.268172 9.157094 28 C 8.609037 8.897352 8.840919 9.080502 9.074391 29 C 7.713239 7.962050 7.756787 7.894282 7.917198 30 C 6.403845 6.757139 6.652779 6.765743 6.685278 31 C 9.966996 10.179454 10.037223 10.281466 10.348269 32 H 5.613255 6.302831 7.021068 6.631284 5.766130 33 H 5.521181 6.145578 6.051207 4.955980 3.929539 34 H 1.082010 2.111355 3.399435 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480134 4.377471 4.349924 3.676561 2.713127 37 H 5.576316 6.348221 7.142810 7.558707 7.137747 38 H 7.278297 7.885871 8.377530 8.742656 8.450991 39 H 9.257470 9.672605 9.916367 10.283691 10.164983 40 H 8.175756 8.322850 7.931008 7.993910 8.109370 41 H 5.812431 6.128261 5.869726 5.857758 5.795248 42 H 4.299122 5.240870 5.257940 4.248734 2.947538 43 H 4.684614 5.885937 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862027 3.587941 2.540541 1.475790 0.000000 26 C 6.092756 4.721744 3.032155 2.508934 1.400089 27 C 7.277181 5.973750 4.413338 3.780066 2.421859 28 C 7.448060 6.309130 5.212712 4.271646 2.796001 29 C 6.485985 5.518663 4.950500 3.764364 2.421356 30 C 5.126648 4.133746 3.767910 2.485200 1.399609 31 C 8.826254 7.727456 6.624510 5.707398 4.231768 32 H 6.316479 7.332818 9.050960 9.468565 10.898724 33 H 5.016049 6.466419 8.799974 8.614030 9.790201 34 H 2.971209 3.096387 4.332385 4.714741 6.047609 35 H 4.850398 5.234666 6.645139 6.196279 6.860736 36 H 1.085227 2.126334 4.476437 3.904945 4.939084 37 H 4.931834 3.482611 1.080050 2.210053 2.943448 38 H 6.288674 4.841540 2.741228 2.737982 2.161548 39 H 8.219741 6.866711 5.076363 4.654755 3.404988 40 H 6.946445 6.154467 5.889947 4.632262 3.404487 41 H 4.473656 3.736785 4.030947 2.675085 2.145756 42 H 2.759265 4.155368 6.491048 6.216742 7.364359 43 H 3.070924 4.102891 6.084187 6.130029 7.410173 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925187 13.244526 13.626102 12.746475 11.371687 33 H 11.060849 12.184974 12.180631 11.044758 9.796994 34 H 7.017617 8.281341 8.690347 7.937538 6.609319 35 H 8.038231 8.858713 8.655763 7.581677 6.610465 36 H 6.244447 7.311356 7.309768 6.235540 4.948766 37 H 2.926242 4.256596 5.285909 5.303280 4.303230 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871143 40 H 3.870277 3.405054 2.154930 1.084134 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609017 9.726995 9.768412 8.695811 7.430443 43 H 8.481476 9.702592 9.978574 9.090972 7.778214 31 32 33 34 35 31 C 0.000000 32 H 15.036653 0.000000 33 H 13.469533 4.163366 0.000000 34 H 10.079664 5.524258 6.068541 0.000000 35 H 9.762615 8.060112 7.049511 4.189892 0.000000 36 H 8.627196 6.889808 4.887918 3.980458 5.092427 37 H 6.626443 9.743840 9.777979 5.032206 7.444361 38 H 4.584408 11.783613 11.266184 6.953030 8.479480 39 H 2.673774 14.058535 13.157748 9.085248 9.811636 40 H 2.675435 13.216633 11.232035 8.522237 7.679815 41 H 4.599264 10.741099 8.923809 6.170418 5.859613 42 H 11.075190 5.193274 2.573655 4.776637 6.230784 43 H 11.339746 4.807813 3.535398 4.763000 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585202 2.284118 0.000000 39 H 8.302911 4.712430 2.456401 0.000000 40 H 6.564867 6.320947 4.954605 4.299223 0.000000 41 H 4.165143 4.771858 4.293353 4.954501 2.479074 42 H 2.498140 7.499385 8.825793 10.684645 8.971290 43 H 3.209684 6.966418 8.491369 10.557105 9.544223 41 42 43 41 H 0.000000 42 H 6.631376 0.000000 43 H 7.174300 1.778603 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): 0.3240882 0.0641935 0.0618321 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 2862.2137155866 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 = 2862.1796233562 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000011 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3046. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1219 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3046. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1947 1826. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001136 -0.000000176 0.000000063 2 9 -0.000000246 -0.000001808 -0.000000020 3 9 -0.000001134 0.000000766 -0.000000043 4 8 0.000000978 0.000000413 0.000000084 5 1 0.000001078 0.000000475 0.000000046 6 7 0.000000056 0.000001289 -0.000000008 7 7 0.000000734 0.000000972 0.000000045 8 7 0.000000208 0.000001274 -0.000000001 9 7 0.000000156 -0.000000028 0.000000021 10 7 -0.000000767 -0.000001063 -0.000000040 11 6 0.000000653 0.000001085 -0.000000015 12 6 -0.000000279 0.000001577 -0.000000100 13 6 0.000000147 0.000001333 0.000000016 14 6 0.000000357 0.000000641 0.000000047 15 6 -0.000000279 0.000000098 0.000000045 16 6 -0.000000012 -0.000000641 0.000000019 17 6 -0.000000477 -0.000001102 -0.000000022 18 6 -0.000001213 -0.000001034 -0.000000106 19 6 -0.000001393 -0.000000436 -0.000000093 20 6 -0.000000917 0.000000192 -0.000000086 21 6 0.000000014 0.000000460 -0.000000031 22 6 0.000000357 0.000000089 -0.000000000 23 6 0.000001045 -0.000000516 0.000000094 24 6 0.000000470 -0.000000351 0.000000049 25 6 0.000000181 -0.000000492 0.000000025 26 6 0.000000595 -0.000000725 0.000000059 27 6 0.000000355 -0.000000923 0.000000026 28 6 -0.000000299 -0.000000794 -0.000000028 29 6 -0.000000704 -0.000000515 -0.000000075 30 6 -0.000000494 -0.000000376 -0.000000032 31 6 -0.000000665 -0.000000859 0.000000050 32 1 0.000000956 0.000000825 0.000000066 33 1 -0.000000695 0.000001795 -0.000000087 34 1 0.000000523 -0.000000778 0.000000053 35 1 -0.000001512 -0.000001417 -0.000000085 36 1 -0.000000404 0.000000772 -0.000000058 37 1 0.000001499 -0.000000774 0.000000124 38 1 0.000001148 -0.000000785 0.000000095 39 1 0.000000692 -0.000001049 0.000000079 40 1 -0.000001276 -0.000000452 -0.000000069 41 1 -0.000000821 -0.000000205 -0.000000046 42 1 -0.000000323 0.000001543 -0.000000068 43 1 0.000000572 0.000001699 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001808 RMS 0.000000698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000064 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 76 129 DE= -4.18D-11 DEPred=-2.15D-11 R= 1.94D+00 Trust test= 1.94D+00 RLast= 3.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00249 0.00373 0.00412 0.00603 0.00972 Eigenvalues --- 0.01330 0.01565 0.01622 0.01705 0.01818 Eigenvalues --- 0.01948 0.01968 0.02013 0.02031 0.02105 Eigenvalues --- 0.02131 0.02154 0.02168 0.02189 0.02204 Eigenvalues --- 0.02209 0.02231 0.02262 0.02314 0.02382 Eigenvalues --- 0.02467 0.02536 0.02587 0.02620 0.02901 Eigenvalues --- 0.03213 0.03881 0.04628 0.05098 0.05498 Eigenvalues --- 0.05794 0.06001 0.06536 0.06929 0.07469 Eigenvalues --- 0.07547 0.08076 0.09272 0.10888 0.12282 Eigenvalues --- 0.13049 0.14955 0.15727 0.15821 0.15909 Eigenvalues --- 0.15986 0.15998 0.16006 0.16018 0.16167 Eigenvalues --- 0.16467 0.17388 0.18874 0.20203 0.21123 Eigenvalues --- 0.22002 0.22576 0.22865 0.23035 0.23853 Eigenvalues --- 0.24056 0.24501 0.24733 0.24923 0.25010 Eigenvalues --- 0.25880 0.25904 0.26119 0.26779 0.28074 Eigenvalues --- 0.29210 0.29985 0.30936 0.31319 0.32709 Eigenvalues --- 0.33218 0.33514 0.34391 0.34722 0.34931 Eigenvalues --- 0.35043 0.35210 0.35286 0.35366 0.35419 Eigenvalues --- 0.35435 0.35512 0.35646 0.35847 0.35996 Eigenvalues --- 0.36055 0.36431 0.36776 0.40270 0.42268 Eigenvalues --- 0.42538 0.43457 0.44604 0.45852 0.46593 Eigenvalues --- 0.46775 0.47898 0.48190 0.49544 0.50301 Eigenvalues --- 0.50950 0.51097 0.52146 0.52910 0.53973 Eigenvalues --- 0.54269 0.56950 0.57796 0.58717 0.60406 Eigenvalues --- 0.64521 0.68068 1.28524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.06432570D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.49157930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 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2.58372 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 0.00000 0.00000 0.00000 0.00000 1.55291 A2 1.86620 -0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 -0.00000 0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 -0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00717 D96 3.13519 -0.00000 0.00000 0.00000 0.00000 3.13519 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01127 -0.00000 0.00000 0.00000 0.00000 -0.01127 D101 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13370 -0.00000 0.00000 0.00000 0.00000 3.13370 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 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 0.000039 0.000004 NO Predicted change in Energy=-2.862357D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675906 5.266877 7.282223 2 9 0 -1.112103 8.030596 3.892147 3 9 0 3.895926 9.710003 3.958777 4 8 0 3.114748 5.646234 4.846712 5 1 0 3.306548 5.419899 3.914995 6 7 0 5.274117 7.430744 0.935010 7 7 0 4.410517 6.014521 2.459442 8 7 0 4.980448 7.078955 3.073803 9 7 0 2.050505 7.512681 8.466844 10 7 0 -0.484099 9.387361 15.401948 11 6 0 4.610262 6.276181 1.179780 12 6 0 5.484047 7.909621 2.148448 13 6 0 4.949452 7.185154 4.522158 14 6 0 3.544673 6.939811 5.041689 15 6 0 2.434303 8.036711 4.932838 16 6 0 1.071787 7.565197 4.585886 17 6 0 0.122048 8.444048 4.215632 18 6 0 0.362436 9.864341 4.399250 19 6 0 1.650021 10.255201 4.347580 20 6 0 2.671521 9.404774 4.441677 21 6 0 3.085476 7.562565 6.293818 22 6 0 2.306282 6.890301 7.353245 23 6 0 1.026355 5.483228 8.854793 24 6 0 1.324860 6.728201 9.334690 25 6 0 0.937749 7.281969 10.646728 26 6 0 0.400403 6.469922 11.652754 27 6 0 0.030993 7.006640 12.875492 28 6 0 0.201146 8.375242 13.112451 29 6 0 0.743936 9.195423 12.117814 30 6 0 1.108007 8.648378 10.897416 31 6 0 -0.177865 8.935536 14.378883 32 1 0 4.264371 5.609168 0.403796 33 1 0 5.980237 8.834830 2.399924 34 1 0 0.846362 6.508837 4.649391 35 1 0 -0.458774 10.489131 4.744657 36 1 0 3.720677 8.340024 6.705881 37 1 0 0.459325 4.694700 9.327242 38 1 0 0.277593 5.404643 11.490606 39 1 0 -0.383004 6.371201 13.650069 40 1 0 0.876406 10.255195 12.304042 41 1 0 1.529289 9.276670 10.121832 42 1 0 5.323215 8.167807 4.797236 43 1 0 5.598896 6.417475 4.951403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186882 0.000000 3 F 5.976215 5.282537 0.000000 4 O 2.854101 4.945973 4.232362 0.000000 5 H 3.744413 5.132323 4.330621 0.977809 0.000000 6 N 7.610293 7.063165 4.029591 4.811316 4.098188 7 N 5.594308 6.051159 4.021119 2.741115 1.921187 8 N 5.649285 6.220489 2.980231 2.945630 2.502402 9 N 2.566571 5.585533 5.343825 4.209702 5.164950 10 N 9.358095 11.606494 12.257033 11.762684 12.730272 11 C 6.846090 6.571177 4.474844 4.009960 3.148697 12 C 6.916768 6.823805 3.006792 4.244659 3.749788 13 C 4.691892 6.152572 2.793238 2.416558 2.486746 14 C 3.363182 4.919026 2.995002 1.377024 1.906902 15 C 3.710357 3.695953 2.425911 2.486927 2.940157 16 C 3.594088 2.338214 3.601279 2.814985 3.169630 17 C 4.681118 1.341161 3.988830 4.145152 4.401921 18 C 5.583315 2.407080 3.564181 5.056469 5.353071 19 C 5.787587 3.575697 2.343607 4.861804 5.129460 20 C 5.116848 4.062777 1.351119 3.806196 4.069384 21 C 2.869497 4.858677 3.274253 2.401520 3.209157 22 C 1.742964 4.996481 4.690426 2.912735 3.870939 23 C 1.715139 5.974105 7.076089 4.522463 5.441038 24 C 2.543879 6.103793 6.663479 4.951394 5.917079 25 C 3.990660 7.098358 7.705507 6.407429 7.375279 26 C 4.709115 8.059180 9.050639 7.373489 8.331934 27 C 6.084174 9.113486 10.087303 8.707558 9.671479 28 C 6.769669 9.319732 9.961061 9.179271 10.147452 29 C 6.299602 8.512537 8.761832 8.431276 9.386575 30 C 4.982638 7.374573 7.552764 7.046340 8.000679 31 C 8.201104 10.567087 11.214908 10.607691 11.575568 32 H 7.357314 6.851159 5.439714 4.589390 3.644416 33 H 7.422560 7.292105 2.745962 4.936086 4.594106 34 H 3.026947 2.593213 4.474846 2.434871 2.788842 35 H 6.186116 2.682910 4.493112 6.019480 6.368917 36 H 3.735973 5.600768 3.074757 3.328688 4.060502 37 H 2.447358 6.567940 8.110728 5.294510 6.158328 38 H 4.436750 8.158643 9.399835 7.228357 8.158718 39 H 6.782928 9.924828 11.107564 9.500471 10.454159 40 H 7.123285 8.925412 8.891466 9.047899 9.983075 41 H 4.915620 6.880307 6.616040 6.597018 7.520515 42 H 5.281422 6.500102 2.262418 3.352329 3.520837 43 H 4.706002 6.982957 3.837467 2.603222 2.706319 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193102 6.625935 6.152851 0.000000 10 N 15.693237 14.242253 13.681125 7.618025 0.000000 11 C 1.354116 1.321324 2.090168 7.821930 15.424072 12 C 1.321297 2.200134 1.341604 7.202007 14.610193 13 C 3.610174 2.432207 1.452574 4.906293 12.358925 14 C 4.482946 2.876429 2.439956 3.780530 11.382287 15 C 4.941091 3.756643 3.294869 3.593202 10.951875 16 C 5.568353 4.251291 4.219058 4.002809 11.078279 17 C 6.191372 5.232377 5.174099 4.760168 11.242372 18 C 6.484440 5.913622 5.553487 4.992515 11.045519 19 C 5.723396 5.400812 4.775226 4.964891 11.291885 20 C 4.792392 4.295018 3.551289 4.490840 11.405515 21 C 5.790022 4.342190 3.767399 2.407425 9.951370 22 C 7.091816 5.398527 5.049789 1.301108 8.877114 23 C 9.195611 7.255022 7.183387 2.306094 7.771034 24 C 9.308320 7.569653 7.258447 1.376635 6.866956 25 C 10.636902 8.983217 8.586840 2.458322 5.391331 26 C 11.812972 10.040188 9.744030 3.736335 4.832209 27 C 13.047810 11.342779 10.980685 4.875519 3.509434 28 C 13.225627 11.695231 11.193594 5.074033 2.595330 29 C 12.193922 10.809537 10.208898 4.227094 3.511474 30 C 10.866860 9.436270 8.869488 2.843553 4.834429 31 C 14.585138 13.101857 12.564232 6.476292 1.159563 32 H 2.149398 2.100321 3.130810 8.575389 16.179223 33 H 2.148496 3.228267 2.129973 7.348360 14.530849 34 H 5.852483 4.212294 4.460737 4.126816 11.210420 35 H 7.532144 6.996738 6.633716 5.386132 10.714121 36 H 6.045074 4.890408 4.045900 2.564169 9.715896 37 H 10.054736 8.032467 8.076554 3.348605 7.733897 38 H 11.852888 9.950625 9.785844 4.090254 5.633899 39 H 13.957019 12.179294 11.879602 5.838730 3.489487 40 H 12.512885 11.286692 10.589097 4.860451 3.493012 41 H 10.091030 8.812225 8.149550 2.474330 5.652045 42 H 3.932234 3.306802 2.067198 4.960428 12.152042 43 H 4.154949 2.790069 2.084566 5.113598 12.451383 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480340 2.538729 0.000000 14 C 4.060815 3.615598 1.517732 0.000000 15 C 4.681849 4.131577 2.686966 1.564596 0.000000 16 C 5.077787 5.052501 3.896766 2.591144 1.482953 17 C 5.836104 5.771473 4.998261 3.828768 2.454961 18 C 6.425255 5.926039 5.313555 4.369466 2.813820 19 C 5.884775 5.003767 4.510201 3.881147 2.424732 20 C 4.918006 3.924880 3.181534 2.682993 1.472789 21 C 5.489366 4.801842 2.599159 1.471908 1.581489 22 C 6.617940 6.182808 3.884371 2.622852 2.681233 23 C 8.507584 8.410320 6.087608 4.796178 4.887159 24 C 8.803450 8.386696 6.042097 4.837582 4.724336 25 C 10.204022 9.658340 7.322124 6.191089 5.954648 26 C 11.289093 10.874190 8.488274 7.335762 7.193666 27 C 12.581453 12.067339 9.695427 8.585970 8.361979 28 C 12.893215 12.179295 9.887157 8.853070 8.485733 29 C 11.962902 11.113514 8.911876 7.937472 7.471534 30 C 10.598375 9.810196 7.585621 6.568568 6.140797 31 C 14.290369 13.516409 11.247589 10.248093 9.841700 32 H 1.080138 3.134247 4.462507 4.878383 5.454754 33 H 3.148374 1.079562 2.878859 4.062264 4.430158 34 H 5.124380 5.452067 4.160402 2.760529 2.221777 35 H 7.493492 6.979348 6.341505 5.358497 3.797324 36 H 5.965618 4.905601 2.759032 2.181996 2.211433 37 H 9.279682 9.333737 7.032243 5.738106 5.863476 38 H 11.218053 10.984443 8.576465 7.390472 7.388064 39 H 13.433162 13.002935 10.602659 9.479144 9.311351 40 H 12.390457 11.395972 9.304439 8.417434 7.853875 41 H 9.922480 9.004654 6.886821 5.943949 5.411303 42 H 4.143975 2.666197 1.086726 2.175073 2.895063 43 H 3.901602 3.177459 1.093324 2.121514 3.554845 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761750 2.373265 1.346595 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640451 3.725289 4.037637 3.619207 2.644904 22 C 3.104471 4.126697 4.620556 4.559304 3.864349 23 C 4.749761 5.577280 6.283853 6.593607 6.128677 24 C 4.828638 5.531333 5.926230 6.116920 5.737517 25 C 6.068936 6.585954 6.784586 7.001907 6.783430 26 C 7.182688 7.699704 8.008548 8.321985 8.109929 27 C 8.373339 8.778816 8.951145 9.268208 9.157110 28 C 8.609094 8.897437 8.841002 9.080554 9.074415 29 C 7.713304 7.962148 7.756883 7.894343 7.917227 30 C 6.403906 6.757227 6.652865 6.765797 6.685303 31 C 9.967058 10.179547 10.037314 10.281523 10.348296 32 H 5.613245 6.302815 7.021057 6.631280 5.766132 33 H 5.521166 6.145558 6.051189 4.955965 3.929528 34 H 1.082010 2.111355 3.399435 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326616 36 H 3.480137 4.377476 4.349928 3.676561 2.713123 37 H 5.576318 6.348223 7.142806 7.558701 7.137741 38 H 7.278317 7.885901 8.377555 8.742670 8.450996 39 H 9.257509 9.672662 9.916419 10.283723 10.164997 40 H 8.175830 8.322962 7.931121 7.993983 8.109404 41 H 5.812499 6.128360 5.869826 5.857822 5.795279 42 H 4.299121 5.240869 5.257941 4.248735 2.947539 43 H 4.684612 5.885935 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862025 3.587941 2.540542 1.475791 0.000000 26 C 6.092756 4.721745 3.032156 2.508934 1.400089 27 C 7.277180 5.973751 4.413338 3.780067 2.421859 28 C 7.448058 6.309129 5.212713 4.271646 2.796001 29 C 6.485982 5.518662 4.950501 3.764364 2.421356 30 C 5.126645 4.133745 3.767911 2.485200 1.399609 31 C 8.826252 7.727456 6.624512 5.707398 4.231768 32 H 6.316479 7.332820 9.050964 9.468570 10.898730 33 H 5.016045 6.466415 8.799973 8.614023 9.790191 34 H 2.971215 3.096402 4.332399 4.714775 6.047655 35 H 4.850402 5.234678 6.645141 6.196317 6.860802 36 H 1.085227 2.126332 4.476436 3.904939 4.939073 37 H 4.931834 3.482612 1.080050 2.210053 2.943449 38 H 6.288675 4.841541 2.741228 2.737983 2.161548 39 H 8.219741 6.866711 5.076363 4.654756 3.404989 40 H 6.946441 6.154466 5.889948 4.632262 3.404487 41 H 4.473652 3.736784 4.030948 2.675085 2.145756 42 H 2.759266 4.155368 6.491051 6.216735 7.364345 43 H 3.070927 4.102891 6.084194 6.130020 7.410154 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925191 13.244532 13.626110 12.746486 11.371697 33 H 11.060840 12.184963 12.180614 11.044739 9.796978 34 H 7.017655 8.281387 8.690406 7.937605 6.609381 35 H 8.038285 8.858787 8.655866 7.581797 6.610569 36 H 6.244442 7.311346 7.309753 6.235520 4.948747 37 H 2.926242 4.256597 5.285911 5.303282 4.303232 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147730 1.084042 2.155562 3.405001 3.871143 40 H 3.870277 3.405054 2.154931 1.084135 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609008 9.726981 9.768389 8.695784 7.430419 43 H 8.481461 9.702570 9.978541 9.090934 7.778181 31 32 33 34 35 31 C 0.000000 32 H 15.036663 0.000000 33 H 13.469515 4.163365 0.000000 34 H 10.079728 5.524243 6.068526 0.000000 35 H 9.762729 8.060100 7.049493 4.189892 0.000000 36 H 8.627180 6.889807 4.887915 3.980462 5.092433 37 H 6.626446 9.743845 9.777980 5.032215 7.444356 38 H 4.584408 11.783615 11.266181 6.953054 8.479510 39 H 2.673774 14.058540 13.157738 9.085290 9.811700 40 H 2.675435 13.216646 11.232012 8.522311 7.679957 41 H 4.599264 10.741111 8.923790 6.170486 5.859733 42 H 11.075164 5.193274 2.573655 4.776636 6.230787 43 H 11.339709 4.807810 3.535402 4.762997 7.301815 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585202 2.284117 0.000000 39 H 8.302904 4.712431 2.456401 0.000000 40 H 6.564843 6.320950 4.954605 4.299223 0.000000 41 H 4.165118 4.771860 4.293353 4.954501 2.479074 42 H 2.498142 7.499391 8.825791 10.684633 8.971256 43 H 3.209688 6.966428 8.491365 10.557087 9.544177 41 42 43 41 H 0.000000 42 H 6.631348 0.000000 43 H 7.174262 1.778603 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): 0.3240866 0.0641932 0.0618321 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 2862.2126532379 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 = 2862.1785610303 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000023 0.000008 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 617. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2346 1840. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2818 1256. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001294 -0.000000301 0.000000136 2 9 -0.000000234 -0.000001759 0.000000036 3 9 -0.000001135 0.000000820 -0.000000181 4 8 0.000000966 0.000000469 0.000000091 5 1 0.000001093 0.000000460 0.000000099 6 7 -0.000000213 0.000001490 -0.000000025 7 7 0.000000827 0.000001028 -0.000000090 8 7 0.000000145 0.000001453 0.000000107 9 7 -0.000000012 0.000000014 -0.000000054 10 7 -0.000000861 -0.000001022 -0.000000035 11 6 0.000000635 0.000000867 -0.000000013 12 6 0.000000039 0.000001354 -0.000000025 13 6 0.000000191 0.000001389 -0.000000011 14 6 0.000000130 0.000000434 -0.000000000 15 6 -0.000000034 0.000000186 -0.000000099 16 6 -0.000000096 -0.000000642 0.000000050 17 6 -0.000000517 -0.000001253 0.000000045 18 6 -0.000001099 -0.000000946 -0.000000099 19 6 -0.000001416 -0.000000326 -0.000000096 20 6 -0.000001057 0.000000139 0.000000009 21 6 0.000000012 0.000000426 -0.000000037 22 6 0.000000315 0.000000152 0.000000048 23 6 0.000001138 -0.000000477 0.000000049 24 6 0.000000456 -0.000000365 0.000000065 25 6 0.000000216 -0.000000480 0.000000030 26 6 0.000000651 -0.000000701 0.000000058 27 6 0.000000385 -0.000000787 0.000000068 28 6 -0.000000353 -0.000000767 -0.000000013 29 6 -0.000000814 -0.000000564 -0.000000005 30 6 -0.000000501 -0.000000406 -0.000000007 31 6 -0.000000548 -0.000000982 -0.000000097 32 1 0.000000918 0.000000836 0.000000019 33 1 -0.000000681 0.000001771 -0.000000078 34 1 0.000000537 -0.000000761 0.000000037 35 1 -0.000001536 -0.000001419 -0.000000080 36 1 -0.000000377 0.000000796 -0.000000016 37 1 0.000001516 -0.000000791 0.000000136 38 1 0.000001174 -0.000000810 0.000000111 39 1 0.000000706 -0.000001054 0.000000069 40 1 -0.000001318 -0.000000463 -0.000000095 41 1 -0.000000827 -0.000000200 -0.000000066 42 1 -0.000000318 0.000001523 -0.000000043 43 1 0.000000604 0.000001671 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001771 RMS 0.000000704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000058 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 76 130 DE= 2.96D-11 DEPred=-2.86D-11 R=-1.03D+00 Trust test=-1.03D+00 RLast= 9.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00246 0.00343 0.00401 0.00637 0.00951 Eigenvalues --- 0.01331 0.01565 0.01631 0.01709 0.01818 Eigenvalues --- 0.01948 0.01970 0.02003 0.02032 0.02105 Eigenvalues --- 0.02133 0.02154 0.02169 0.02189 0.02204 Eigenvalues --- 0.02209 0.02231 0.02258 0.02316 0.02382 Eigenvalues --- 0.02464 0.02537 0.02587 0.02619 0.02887 Eigenvalues --- 0.03195 0.03846 0.04596 0.05098 0.05515 Eigenvalues --- 0.05794 0.05974 0.06528 0.06929 0.07454 Eigenvalues --- 0.07562 0.08078 0.09273 0.10907 0.12266 Eigenvalues --- 0.13078 0.14931 0.15728 0.15821 0.15909 Eigenvalues --- 0.15987 0.15998 0.16006 0.16019 0.16170 Eigenvalues --- 0.16467 0.17382 0.18839 0.20198 0.21132 Eigenvalues --- 0.22002 0.22576 0.22865 0.23034 0.23854 Eigenvalues --- 0.24057 0.24490 0.24737 0.24927 0.25009 Eigenvalues --- 0.25853 0.25897 0.26084 0.26815 0.28084 Eigenvalues --- 0.29236 0.29981 0.31000 0.31321 0.32675 Eigenvalues --- 0.33203 0.33519 0.34393 0.34726 0.34927 Eigenvalues --- 0.35039 0.35210 0.35287 0.35367 0.35419 Eigenvalues --- 0.35435 0.35512 0.35647 0.35849 0.36003 Eigenvalues --- 0.36056 0.36431 0.36796 0.40311 0.42269 Eigenvalues --- 0.42537 0.43347 0.44616 0.45853 0.46591 Eigenvalues --- 0.46721 0.47893 0.48195 0.49552 0.50321 Eigenvalues --- 0.50949 0.51219 0.52156 0.52909 0.53956 Eigenvalues --- 0.54287 0.56953 0.57796 0.58729 0.60391 Eigenvalues --- 0.64521 0.68025 1.28526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-5.90848886D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.45847476D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29373 R2 3.24114 -0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 -0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 -0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 0.00000 0.00000 -0.00000 -0.00000 2.95666 R22 2.78150 -0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80237 0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 0.00000 0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 -0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 -0.00000 0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 -0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54469 -0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 -0.00000 0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 -0.00000 0.00000 0.00000 0.00000 2.79109 R33 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 -0.00000 0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 -0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 -0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86620 0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 -0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 -0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 0.00000 0.00000 -0.00000 -0.00000 2.15754 A11 2.12358 0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 -0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90441 0.00000 0.00000 -0.00000 -0.00000 1.90440 A18 1.95828 0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 -0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 -0.00000 0.00000 0.00000 0.00000 1.97400 A22 2.01215 0.00000 0.00000 0.00000 0.00000 2.01216 A23 2.00480 -0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11733 0.00000 0.00000 -0.00000 -0.00000 2.11733 A25 2.10779 0.00000 0.00000 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D60 -2.55878 0.00000 0.00000 0.00001 0.00001 -2.55878 D61 2.28536 0.00000 0.00000 0.00000 0.00000 2.28536 D62 -0.05941 0.00000 0.00000 0.00000 0.00000 -0.05940 D63 3.13514 0.00000 0.00000 0.00000 0.00000 3.13514 D64 -0.20060 0.00000 0.00000 0.00000 0.00000 -0.20060 D65 -0.02372 0.00000 0.00000 -0.00000 -0.00000 -0.02372 D66 2.92372 0.00000 0.00000 0.00000 0.00000 2.92372 D67 -2.82753 -0.00000 0.00000 -0.00000 -0.00000 -2.82753 D68 0.50822 0.00000 0.00000 -0.00000 -0.00000 0.50822 D69 0.50432 -0.00000 0.00000 -0.00000 -0.00000 0.50432 D70 -2.44311 -0.00000 0.00000 -0.00000 -0.00000 -2.44312 D71 -0.26954 0.00000 0.00000 0.00000 0.00000 -0.26954 D72 2.66466 0.00000 0.00000 0.00000 0.00000 2.66466 D73 2.75024 -0.00000 0.00000 -0.00001 -0.00001 2.75024 D74 -0.25929 0.00000 0.00000 -0.00000 -0.00000 -0.25929 D75 -0.08370 0.00000 0.00000 0.00004 0.00004 -0.08366 D76 3.04321 0.00000 0.00000 0.00003 0.00003 3.04324 D77 1.24512 0.00000 0.00000 0.00003 0.00003 1.24515 D78 -1.91115 0.00000 0.00000 0.00003 0.00003 -1.91113 D79 -2.69732 0.00000 0.00000 0.00003 0.00003 -2.69728 D80 0.42959 0.00000 0.00000 0.00003 0.00003 0.42962 D81 0.00920 -0.00000 0.00000 -0.00000 -0.00000 0.00920 D82 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D83 -3.12008 0.00000 0.00000 0.00000 0.00000 -3.12008 D84 0.01057 -0.00000 0.00000 0.00000 0.00000 0.01057 D85 -2.95255 0.00000 0.00000 -0.00000 -0.00000 -2.95255 D86 0.18977 0.00000 0.00000 -0.00000 -0.00000 0.18976 D87 0.20044 0.00000 0.00000 -0.00000 -0.00000 0.20044 D88 -2.94043 0.00000 0.00000 -0.00000 -0.00000 -2.94043 D89 -3.13180 0.00000 0.00000 0.00000 0.00000 -3.13180 D90 0.02286 0.00000 0.00000 0.00000 0.00000 0.02286 D91 0.00907 0.00000 0.00000 0.00000 0.00000 0.00907 D92 -3.11946 -0.00000 0.00000 -0.00000 -0.00000 -3.11946 D93 3.13372 -0.00000 0.00000 -0.00000 -0.00000 3.13372 D94 -0.00710 -0.00000 0.00000 -0.00000 -0.00000 -0.00710 D95 -0.00717 -0.00000 0.00000 -0.00000 -0.00000 -0.00717 D96 3.13519 0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D100 -0.01127 0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13370 0.00000 0.00000 0.00000 0.00000 3.13370 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.857070D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675962 5.266858 7.282238 2 9 0 -1.112110 8.030628 3.892220 3 9 0 3.895930 9.709996 3.958759 4 8 0 3.114745 5.646232 4.846705 5 1 0 3.306538 5.419898 3.914988 6 7 0 5.274101 7.430737 0.934993 7 7 0 4.410496 6.014520 2.459427 8 7 0 4.980441 7.078948 3.073787 9 7 0 2.050514 7.512680 8.466841 10 7 0 -0.484163 9.387374 15.401915 11 6 0 4.610236 6.276180 1.179765 12 6 0 5.484045 7.909609 2.148430 13 6 0 4.949455 7.185144 4.522142 14 6 0 3.544678 6.939807 5.041683 15 6 0 2.434314 8.036714 4.932848 16 6 0 1.071789 7.565211 4.585917 17 6 0 0.122050 8.444070 4.215683 18 6 0 0.362452 9.864361 4.399300 19 6 0 1.650039 10.255211 4.347609 20 6 0 2.671534 9.404776 4.441686 21 6 0 3.085499 7.562559 6.293820 22 6 0 2.306308 6.890294 7.353248 23 6 0 1.026401 5.483210 8.854804 24 6 0 1.324880 6.728195 9.334690 25 6 0 0.937752 7.281967 10.646721 26 6 0 0.400414 6.469919 11.652751 27 6 0 0.030987 7.006641 12.875483 28 6 0 0.201114 8.375248 13.112431 29 6 0 0.743897 9.195429 12.117791 30 6 0 1.107984 8.648381 10.897400 31 6 0 -0.177915 8.935546 14.378856 32 1 0 4.264333 5.609173 0.403781 33 1 0 5.980246 8.834811 2.399905 34 1 0 0.846359 6.508852 4.649423 35 1 0 -0.458748 10.489156 4.744722 36 1 0 3.720708 8.340012 6.705880 37 1 0 0.459384 4.694676 9.327258 38 1 0 0.277623 5.404636 11.490612 39 1 0 -0.383003 6.371201 13.650063 40 1 0 0.876347 10.255206 12.304011 41 1 0 1.529261 9.276674 10.121812 42 1 0 5.323224 8.167795 4.797219 43 1 0 5.598899 6.417462 4.951381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186906 0.000000 3 F 5.976224 5.282535 0.000000 4 O 2.854092 4.945977 4.232361 0.000000 5 H 3.744406 5.132337 4.330617 0.977809 0.000000 6 N 7.610290 7.063198 4.029583 4.811317 4.098188 7 N 5.594299 6.051179 4.021109 2.741114 1.921186 8 N 5.649276 6.220507 2.980227 2.945630 2.502402 9 N 2.566571 5.585482 5.343834 4.209702 5.164949 10 N 9.358095 11.606384 12.257044 11.762683 12.730270 11 C 6.846085 6.571206 4.474833 4.009960 3.148697 12 C 6.916763 6.823834 3.006791 4.244661 3.749790 13 C 4.691877 6.152578 2.793241 2.416558 2.486746 14 C 3.363175 4.919028 2.995005 1.377024 1.906902 15 C 3.710369 3.695953 2.425911 2.486927 2.940159 16 C 3.594106 2.338214 3.601278 2.814988 3.169639 17 C 4.681141 1.341161 3.988829 4.145155 4.401931 18 C 5.583339 2.407080 3.564180 5.056470 5.353078 19 C 5.787606 3.575697 2.343607 4.861804 5.129464 20 C 5.116862 4.062777 1.351119 3.806196 4.069385 21 C 2.869496 4.858671 3.274262 2.401521 3.209158 22 C 1.742964 4.996464 4.690435 2.912734 3.870938 23 C 1.715139 5.974094 7.076099 4.522456 5.441031 24 C 2.543879 6.103747 6.663489 4.951390 5.917076 25 C 3.990660 7.098289 7.705517 6.407426 7.375275 26 C 4.709115 8.059118 9.050649 7.373487 8.331931 27 C 6.084174 9.113409 10.087313 8.707556 9.671477 28 C 6.769669 9.319636 9.961071 9.179270 10.147449 29 C 6.299602 8.512434 8.761843 8.431275 9.386572 30 C 4.982638 7.374481 7.552775 7.046338 8.000676 31 C 8.201104 10.566982 11.214919 10.607690 11.575566 32 H 7.357310 6.851189 5.439700 4.589390 3.644416 33 H 7.422556 7.292135 2.745969 4.936088 4.594107 34 H 3.026963 2.593214 4.474844 2.434873 2.788853 35 H 6.186144 2.682909 4.493112 6.019482 6.368926 36 H 3.735968 5.600762 3.074774 3.328689 4.060503 37 H 2.447358 6.567938 8.110738 5.294502 6.158320 38 H 4.436749 8.158599 9.399844 7.228355 8.158715 39 H 6.782927 9.924756 11.107574 9.500469 10.454156 40 H 7.123286 8.925297 8.891477 9.047898 9.983072 41 H 4.915621 6.880210 6.616050 6.597016 7.520512 42 H 5.281408 6.500104 2.262425 3.352329 3.520837 43 H 4.705977 6.982963 3.837471 2.603224 2.706319 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193105 6.625935 6.152855 0.000000 10 N 15.693243 14.242255 13.681136 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821929 15.424072 12 C 1.321297 2.200134 1.341604 7.202014 14.610208 13 C 3.610174 2.432207 1.452574 4.906300 12.358943 14 C 4.482948 2.876429 2.439957 3.780531 11.382291 15 C 4.941098 3.756644 3.294872 3.593190 10.951856 16 C 5.568371 4.251301 4.219069 4.002778 11.078225 17 C 6.191398 5.232391 5.174113 4.760126 11.242290 18 C 6.484462 5.913632 5.553497 4.992479 11.045443 19 C 5.723411 5.400816 4.775233 4.964869 11.291839 20 C 4.792399 4.295017 3.551292 4.490831 11.405496 21 C 5.790025 4.342189 3.767399 2.407426 9.951373 22 C 7.091818 5.398525 5.049789 1.301108 8.877115 23 C 9.195609 7.255014 7.183381 2.306094 7.771033 24 C 9.308321 7.569650 7.258448 1.376635 6.866956 25 C 10.636905 8.983216 8.586844 2.458323 5.391330 26 C 11.812973 10.040187 9.744033 3.736336 4.832209 27 C 13.047812 11.342778 10.980691 4.875520 3.509434 28 C 13.225631 11.695231 11.193603 5.074034 2.595330 29 C 12.193927 10.809538 10.208908 4.227095 3.511474 30 C 10.866864 9.436270 8.869496 2.843554 4.834429 31 C 14.585143 13.101858 12.564242 6.476293 1.159563 32 H 2.149398 2.100321 3.130811 8.575387 16.179216 33 H 2.148496 3.228266 2.129973 7.348369 14.530870 34 H 5.852501 4.212306 4.460748 4.126782 11.210363 35 H 7.532166 6.996748 6.633726 5.386091 10.714025 36 H 6.045077 4.890407 4.045901 2.564178 9.715911 37 H 10.054733 8.032457 8.076547 3.348605 7.733896 38 H 11.852889 9.950622 9.785844 4.090254 5.633898 39 H 13.957022 12.179293 11.879607 5.838730 3.489486 40 H 12.512891 11.286693 10.589109 4.860452 3.493012 41 H 10.091034 8.812225 8.149559 2.474331 5.652045 42 H 3.932234 3.306802 2.067198 4.960436 12.152065 43 H 4.154949 2.790072 2.084566 5.113608 12.451412 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615602 1.517732 0.000000 15 C 4.681853 4.131585 2.686965 1.564595 0.000000 16 C 5.077803 5.052520 3.896769 2.591145 1.482953 17 C 5.836126 5.771497 4.998265 3.828769 2.454961 18 C 6.425272 5.926060 5.313558 4.369466 2.813820 19 C 5.884785 5.003783 4.510202 3.881147 2.424731 20 C 4.918009 3.924891 3.181535 2.682993 1.472789 21 C 5.489367 4.801846 2.599157 1.471908 1.581489 22 C 6.617939 6.182811 3.884369 2.622851 2.681231 23 C 8.507579 8.410318 6.087601 4.796174 4.887160 24 C 8.803448 8.386700 6.042099 4.837581 4.724329 25 C 10.204020 9.658348 7.322131 6.191090 5.954636 26 C 11.289091 10.874195 8.488280 7.335762 7.193656 27 C 12.581451 12.067347 9.695436 8.585972 8.361966 28 C 12.893214 12.179306 9.887171 8.853072 8.485716 29 C 11.962901 11.113527 8.911893 7.937475 7.471515 30 C 10.598374 9.810207 7.585635 6.568570 6.140779 31 C 14.290368 13.516422 11.247605 10.248096 9.841682 32 H 1.080138 3.134247 4.462508 4.878383 5.454757 33 H 3.148375 1.079563 2.878858 4.062269 4.430168 34 H 5.124397 5.452084 4.160405 2.760529 2.221777 35 H 7.493510 6.979369 6.341506 5.358497 3.797325 36 H 5.965619 4.905604 2.759031 2.181997 2.211434 37 H 9.279675 9.333734 7.032233 5.738101 5.863481 38 H 11.218052 10.984447 8.576467 7.390472 7.388059 39 H 13.433160 13.002942 10.602667 9.479145 9.311339 40 H 12.390457 11.395987 9.304459 8.417438 7.853853 41 H 9.922479 9.004666 6.886838 5.943952 5.411282 42 H 4.143976 2.666197 1.086726 2.175073 2.895060 43 H 3.901603 3.177456 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761750 2.373265 1.346594 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640448 3.725284 4.037633 3.619206 2.644906 22 C 3.104460 4.126684 4.620547 4.559300 3.864351 23 C 4.749756 5.577274 6.283854 6.593612 6.128683 24 C 4.828612 5.531298 5.926203 6.116907 5.737513 25 C 6.068900 6.585902 6.784541 7.001882 6.783420 26 C 7.182656 7.699658 8.008510 8.321964 8.109922 27 C 8.373301 8.778760 8.951095 9.268180 9.157100 28 C 8.609046 8.897366 8.840936 9.080515 9.074400 29 C 7.713251 7.962068 7.756808 7.894299 7.917209 30 C 6.403856 6.757155 6.652798 6.765758 6.685287 31 C 9.967007 10.179470 10.037242 10.281480 10.348279 32 H 5.613259 6.302837 7.021074 6.631288 5.766133 33 H 5.521185 6.145584 6.051212 4.955985 3.929543 34 H 1.082010 2.111355 3.399436 3.843461 3.429402 35 H 3.304122 2.190796 1.088143 2.158567 3.326617 36 H 3.480134 4.377471 4.349924 3.676561 2.713128 37 H 5.576318 6.348224 7.142815 7.558711 7.137749 38 H 7.278296 7.885870 8.377532 8.742659 8.450993 39 H 9.257474 9.672610 9.916374 10.283697 10.164988 40 H 8.175771 8.322873 7.931034 7.993930 8.109382 41 H 5.812445 6.128281 5.869750 5.857777 5.795260 42 H 4.299122 5.240870 5.257940 4.248734 2.947538 43 H 4.684614 5.885938 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862027 3.587941 2.540542 1.475791 0.000000 26 C 6.092757 4.721744 3.032155 2.508934 1.400089 27 C 7.277182 5.973751 4.413338 3.780066 2.421859 28 C 7.448060 6.309130 5.212713 4.271646 2.796001 29 C 6.485985 5.518663 4.950501 3.764364 2.421356 30 C 5.126648 4.133746 3.767911 2.485200 1.399609 31 C 8.826254 7.727456 6.624511 5.707398 4.231768 32 H 6.316480 7.332818 9.050959 9.468565 10.898725 33 H 5.016050 6.466419 8.799973 8.614030 9.790202 34 H 2.971210 3.096388 4.332388 4.714745 6.047615 35 H 4.850398 5.234668 6.645144 6.196287 6.860749 36 H 1.085227 2.126334 4.476436 3.904945 4.939083 37 H 4.931833 3.482611 1.080050 2.210053 2.943449 38 H 6.288676 4.841541 2.741227 2.737983 2.161548 39 H 8.219742 6.866711 5.076362 4.654755 3.404988 40 H 6.946445 6.154467 5.889948 4.632262 3.404487 41 H 4.473655 3.736784 4.030948 2.675085 2.145756 42 H 2.759264 4.155367 6.491046 6.216739 7.364356 43 H 3.070923 4.102888 6.084182 6.130024 7.410166 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925187 13.244526 13.626104 12.746479 11.371691 33 H 11.060850 12.184975 12.180632 11.044759 9.796995 34 H 7.017619 8.281345 8.690355 7.937550 6.609330 35 H 8.038240 8.858726 8.655784 7.581703 6.610488 36 H 6.244448 7.311356 7.309766 6.235537 4.948763 37 H 2.926240 4.256595 5.285910 5.303282 4.303232 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609016 9.726993 9.768408 8.695805 7.430438 43 H 8.481471 9.702585 9.978564 9.090961 7.778203 31 32 33 34 35 31 C 0.000000 32 H 15.036656 0.000000 33 H 13.469534 4.163366 0.000000 34 H 10.079674 5.524260 6.068544 0.000000 35 H 9.762638 8.060118 7.049516 4.189893 0.000000 36 H 8.627194 6.889809 4.887920 3.980458 5.092428 37 H 6.626444 9.743838 9.777978 5.032208 7.444367 38 H 4.584407 11.783611 11.266186 6.953029 8.479482 39 H 2.673773 14.058535 13.157749 9.085251 9.811645 40 H 2.675435 13.216638 11.232035 8.522251 7.679847 41 H 4.599265 10.741104 8.923809 6.170432 5.859641 42 H 11.075185 5.193274 2.573656 4.776637 6.230784 43 H 11.339735 4.807813 3.535397 4.763000 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549444 0.000000 38 H 6.585205 2.284114 0.000000 39 H 8.302911 4.712429 2.456401 0.000000 40 H 6.564863 6.320950 4.954605 4.299222 0.000000 41 H 4.165138 4.771860 4.293353 4.954500 2.479075 42 H 2.498139 7.499383 8.825793 10.684644 8.971283 43 H 3.209683 6.966412 8.491367 10.557100 9.544209 41 42 43 41 H 0.000000 42 H 6.631369 0.000000 43 H 7.174288 1.778603 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): 0.3240877 0.0641934 0.0618320 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 2862.2133156506 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 = 2862.1792234335 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000022 -0.000009 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2514. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3069 3027. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2514. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3247 242. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001070 -0.000000076 0.000000002 2 9 -0.000000372 -0.000001839 -0.000000047 3 9 -0.000000915 0.000000794 -0.000000031 4 8 0.000000989 0.000000345 0.000000103 5 1 0.000001066 0.000000512 -0.000000022 6 7 0.000000208 0.000001223 0.000000093 7 7 0.000000699 0.000000822 0.000000149 8 7 0.000000274 0.000001192 -0.000000173 9 7 0.000000279 -0.000000050 0.000000030 10 7 -0.000000781 -0.000001030 0.000000071 11 6 0.000000621 0.000001243 -0.000000037 12 6 -0.000000466 0.000001787 -0.000000182 13 6 0.000000175 0.000001269 0.000000040 14 6 0.000000500 0.000000856 0.000000014 15 6 -0.000000718 -0.000000212 0.000000174 16 6 0.000000138 -0.000000675 -0.000000000 17 6 -0.000000117 -0.000000988 -0.000000049 18 6 -0.000001467 -0.000001128 -0.000000021 19 6 -0.000001600 -0.000000271 -0.000000121 20 6 -0.000000779 0.000000001 -0.000000065 21 6 -0.000000052 0.000000499 -0.000000084 22 6 0.000000371 0.000000058 0.000000017 23 6 0.000000950 -0.000000635 0.000000152 24 6 0.000000512 -0.000000284 0.000000011 25 6 0.000000161 -0.000000534 0.000000023 26 6 0.000000513 -0.000000796 0.000000184 27 6 0.000000351 -0.000000856 0.000000023 28 6 -0.000000348 -0.000000660 0.000000186 29 6 -0.000000734 -0.000000595 0.000000022 30 6 -0.000000471 -0.000000203 0.000000031 31 6 -0.000000535 -0.000001025 -0.000000427 32 1 0.000000991 0.000000824 0.000000133 33 1 -0.000000738 0.000001763 -0.000000109 34 1 0.000000548 -0.000000595 0.000000073 35 1 -0.000001410 -0.000001471 -0.000000114 36 1 -0.000000384 0.000000759 -0.000000079 37 1 0.000001480 -0.000000761 0.000000119 38 1 0.000001137 -0.000000754 0.000000080 39 1 0.000000701 -0.000001042 0.000000017 40 1 -0.000001245 -0.000000508 -0.000000103 41 1 -0.000000823 -0.000000226 -0.000000023 42 1 -0.000000325 0.000001543 -0.000000086 43 1 0.000000544 0.000001726 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001839 RMS 0.000000706 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 0.000000131 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 76 131 DE= -2.82D-11 DEPred=-1.86D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 8.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00240 0.00354 0.00454 0.00653 0.01018 Eigenvalues --- 0.01327 0.01566 0.01619 0.01702 0.01818 Eigenvalues --- 0.01952 0.01968 0.02025 0.02031 0.02104 Eigenvalues --- 0.02131 0.02154 0.02169 0.02190 0.02204 Eigenvalues --- 0.02209 0.02231 0.02269 0.02317 0.02382 Eigenvalues --- 0.02478 0.02537 0.02587 0.02618 0.02922 Eigenvalues --- 0.03224 0.03934 0.04697 0.05109 0.05489 Eigenvalues --- 0.05796 0.06003 0.06545 0.06930 0.07456 Eigenvalues --- 0.07534 0.08078 0.09271 0.10871 0.12275 Eigenvalues --- 0.13021 0.14949 0.15717 0.15817 0.15908 Eigenvalues --- 0.15989 0.15998 0.16006 0.16017 0.16168 Eigenvalues --- 0.16452 0.17396 0.18857 0.20209 0.21144 Eigenvalues --- 0.22002 0.22576 0.22866 0.23051 0.23854 Eigenvalues --- 0.24055 0.24506 0.24719 0.24926 0.25012 Eigenvalues --- 0.25892 0.25924 0.26147 0.26814 0.28066 Eigenvalues --- 0.29212 0.29989 0.30942 0.31321 0.32767 Eigenvalues --- 0.33235 0.33527 0.34389 0.34722 0.34930 Eigenvalues --- 0.35052 0.35211 0.35287 0.35367 0.35419 Eigenvalues --- 0.35436 0.35511 0.35643 0.35851 0.35990 Eigenvalues --- 0.36050 0.36421 0.36768 0.40376 0.42308 Eigenvalues --- 0.42537 0.43409 0.44587 0.45854 0.46591 Eigenvalues --- 0.46651 0.47903 0.48193 0.49538 0.50314 Eigenvalues --- 0.50978 0.51002 0.52129 0.52911 0.53901 Eigenvalues --- 0.54269 0.56933 0.57820 0.58741 0.60381 Eigenvalues --- 0.64526 0.68029 1.28529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-3.21129975D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.39799125D-03 Quartic linear search produced a step of -0.23994. Iteration 1 RMS(Cart)= 0.00002090 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 -0.00000 -0.00000 0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 -0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 0.00000 -0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 -0.00000 0.00000 0.00000 2.55891 R8 2.49689 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 0.00000 0.00000 2.56006 R10 2.49694 0.00000 0.00000 -0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 -0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 -0.00000 0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 -0.00000 0.00000 0.00000 2.86810 R19 2.05362 0.00000 -0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 -0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.95666 -0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 -0.00000 -0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 -0.00000 -0.00000 -0.00000 -0.00000 2.80237 R24 2.78317 -0.00000 0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 0.00000 -0.00000 0.00000 0.00000 2.98858 R26 2.54340 -0.00000 0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 -0.00000 -0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 -0.00000 -0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54470 R30 2.05629 -0.00000 -0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 -0.00000 -0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 -0.00000 -0.00000 0.00000 -0.00000 2.05078 R34 2.58372 0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 -0.00000 -0.00000 0.00000 0.00000 2.04100 R36 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 -0.00000 -0.00000 0.00000 0.00000 2.61822 R40 2.04946 -0.00000 -0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 -0.00000 -0.00000 0.00000 0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 -0.00000 -0.00000 0.00000 -0.00000 2.04733 A1 1.55291 0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86620 -0.00000 -0.00000 0.00000 0.00000 1.86620 A3 1.79354 0.00000 -0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 -0.00000 -0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 -0.00000 -0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 -0.00000 -0.00000 0.00000 0.00000 2.27901 A8 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A11 2.12359 -0.00000 -0.00000 -0.00000 -0.00000 2.12359 A12 1.92772 -0.00000 -0.00000 0.00000 -0.00000 1.92772 A13 2.21125 0.00000 -0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 0.00000 -0.00000 0.00000 0.00000 1.92756 A16 1.88721 0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90440 -0.00000 0.00000 -0.00000 -0.00000 1.90440 A18 1.95828 -0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A20 1.90840 0.00000 0.00000 -0.00000 0.00000 1.90840 A21 1.97400 0.00000 -0.00000 0.00000 0.00000 1.97400 A22 2.01216 -0.00000 -0.00000 0.00000 0.00000 2.01216 A23 2.00480 0.00000 -0.00000 0.00000 0.00000 2.00480 A24 2.11733 -0.00000 0.00000 -0.00000 -0.00000 2.11732 A25 2.10779 -0.00000 0.00000 -0.00000 -0.00000 2.10779 A26 2.03243 0.00000 -0.00000 -0.00000 -0.00000 2.03243 A27 2.16533 -0.00000 -0.00000 0.00000 0.00000 2.16533 A28 1.94476 0.00000 0.00000 0.00000 0.00000 1.94476 A29 2.07638 0.00000 0.00000 -0.00000 0.00000 2.07638 A30 2.09343 -0.00000 -0.00000 0.00000 0.00000 2.09343 A31 2.10027 0.00000 0.00000 -0.00000 -0.00000 2.10027 A32 2.08071 -0.00000 0.00000 -0.00000 0.00000 2.08071 A33 2.10207 -0.00000 -0.00000 0.00000 -0.00000 2.10207 A34 2.11110 -0.00000 -0.00000 -0.00000 -0.00000 2.11110 A35 2.07641 -0.00000 0.00000 -0.00000 0.00000 2.07641 A36 2.07951 0.00000 -0.00000 0.00000 0.00000 2.07951 A37 2.02342 -0.00000 0.00000 0.00000 0.00000 2.02342 A38 2.06780 0.00000 0.00000 -0.00000 -0.00000 2.06780 A39 2.17382 0.00000 -0.00000 -0.00000 -0.00000 2.17382 A40 2.14725 0.00000 -0.00000 -0.00000 -0.00000 2.14725 A41 2.06576 -0.00000 -0.00000 -0.00000 -0.00000 2.06576 A42 2.12385 0.00000 0.00000 -0.00000 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2.10805 -0.00000 -0.00000 0.00000 0.00000 2.10805 A62 2.10103 0.00000 -0.00000 0.00000 0.00000 2.10103 A63 2.07403 0.00000 0.00000 -0.00000 -0.00000 2.07403 A64 2.08966 0.00000 -0.00000 0.00000 0.00000 2.08966 A65 2.10057 -0.00000 0.00000 -0.00000 -0.00000 2.10057 A66 2.09294 0.00000 -0.00000 0.00000 0.00000 2.09294 A67 2.09467 0.00000 0.00000 -0.00000 -0.00000 2.09467 A68 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A69 2.09535 -0.00000 -0.00000 0.00000 -0.00000 2.09535 A70 2.09046 0.00000 -0.00000 0.00000 0.00000 2.09046 A71 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A72 2.10013 -0.00000 0.00000 -0.00000 -0.00000 2.10013 A73 2.10722 -0.00000 -0.00000 0.00000 0.00000 2.10722 A74 2.07744 0.00000 0.00000 -0.00000 -0.00000 2.07744 A75 2.09852 -0.00000 -0.00000 -0.00000 -0.00000 2.09852 A76 3.14096 -0.00000 -0.00000 0.00000 0.00000 3.14096 A77 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 D1 0.00886 0.00000 0.00000 -0.00000 -0.00000 0.00885 D2 3.13651 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -3.11946 D93 3.13372 0.00000 0.00000 0.00000 0.00000 3.13372 D94 -0.00710 0.00000 0.00000 0.00000 0.00000 -0.00710 D95 -0.00717 0.00000 0.00000 0.00000 0.00000 -0.00717 D96 3.13519 -0.00000 0.00000 0.00000 0.00000 3.13519 D97 -0.00477 -0.00000 -0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12396 -0.00000 -0.00000 0.00000 0.00000 3.12396 D100 -0.01126 -0.00000 -0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13370 -0.00000 -0.00000 0.00000 0.00000 3.13371 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 -0.00000 -0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 0.00000 -0.00000 -0.00000 -0.00000 -3.13986 D107 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 0.00000 -0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 -0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 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 0.000021 0.000004 NO Predicted change in Energy=-1.520321D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675972 5.266848 7.282244 2 9 0 -1.112112 8.030613 3.892220 3 9 0 3.895921 9.710004 3.958770 4 8 0 3.114749 5.646232 4.846700 5 1 0 3.306551 5.419898 3.914984 6 7 0 5.274096 7.430744 0.934991 7 7 0 4.410514 6.014516 2.459428 8 7 0 4.980442 7.078954 3.073785 9 7 0 2.050509 7.512676 8.466838 10 7 0 -0.484147 9.387384 15.401914 11 6 0 4.610250 6.276177 1.179765 12 6 0 5.484032 7.909622 2.148427 13 6 0 4.949454 7.185152 4.522141 14 6 0 3.544678 6.939807 5.041681 15 6 0 2.434311 8.036712 4.932851 16 6 0 1.071788 7.565205 4.585919 17 6 0 0.122046 8.444060 4.215685 18 6 0 0.362441 9.864351 4.399305 19 6 0 1.650026 10.255208 4.347617 20 6 0 2.671525 9.404777 4.441694 21 6 0 3.085499 7.562554 6.293820 22 6 0 2.306309 6.890288 7.353249 23 6 0 1.026407 5.483203 8.854807 24 6 0 1.324877 6.728191 9.334689 25 6 0 0.937747 7.281966 10.646719 26 6 0 0.400378 6.469928 11.652739 27 6 0 0.030955 7.006653 12.875471 28 6 0 0.201119 8.375254 13.112429 29 6 0 0.743932 9.195425 12.117798 30 6 0 1.108015 8.648374 10.897407 31 6 0 -0.177904 8.935554 14.378854 32 1 0 4.264358 5.609162 0.403783 33 1 0 5.980218 8.834833 2.399900 34 1 0 0.846362 6.508845 4.649423 35 1 0 -0.458763 10.489143 4.744725 36 1 0 3.720710 8.340006 6.705882 37 1 0 0.459396 4.694666 9.327263 38 1 0 0.277557 5.404650 11.490592 39 1 0 -0.383060 6.371220 13.650043 40 1 0 0.876410 10.255197 12.304025 41 1 0 1.529315 9.276660 10.121827 42 1 0 5.323215 8.167807 4.797216 43 1 0 5.598903 6.417475 4.951381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186913 0.000000 3 F 5.976226 5.282535 0.000000 4 O 2.854100 4.945974 4.232361 0.000000 5 H 3.744416 5.132342 4.330622 0.977809 0.000000 6 N 7.610293 7.063194 4.029595 4.811313 4.098182 7 N 5.594307 6.051193 4.021127 2.741114 1.921184 8 N 5.649280 6.220507 2.980236 2.945628 2.502398 9 N 2.566571 5.585477 5.343825 4.209705 5.164953 10 N 9.358097 11.606386 12.257023 11.762687 12.730275 11 C 6.846092 6.571216 4.474852 4.009958 3.148693 12 C 6.916765 6.823823 3.006794 4.244656 3.749783 13 C 4.691880 6.152576 2.793240 2.416558 2.486743 14 C 3.363179 4.919026 2.995005 1.377023 1.906903 15 C 3.710373 3.695953 2.425911 2.486928 2.940166 16 C 3.594113 2.338214 3.601278 2.814987 3.169647 17 C 4.681148 1.341161 3.988829 4.145153 4.401938 18 C 5.583345 2.407080 3.564180 5.056470 5.353085 19 C 5.787611 3.575698 2.343607 4.861805 5.129471 20 C 5.116865 4.062777 1.351119 3.806197 4.069391 21 C 2.869497 4.858673 3.274260 2.401521 3.209160 22 C 1.742964 4.996465 4.690431 2.912737 3.870943 23 C 1.715139 5.974096 7.076096 4.522464 5.441040 24 C 2.543880 6.103744 6.663481 4.951396 5.917083 25 C 3.990661 7.098285 7.705505 6.407432 7.375282 26 C 4.709116 8.059095 9.050639 7.373497 8.331942 27 C 6.084176 9.113390 10.087299 8.707565 9.671486 28 C 6.769671 9.319635 9.961054 9.179275 10.147455 29 C 6.299604 8.512450 8.761824 8.431276 9.386575 30 C 4.982640 7.374498 7.552758 7.046339 8.000678 31 C 8.201106 10.566984 11.214899 10.607694 11.575571 32 H 7.357319 6.851208 5.439722 4.589388 3.644413 33 H 7.422555 7.292114 2.745959 4.936083 4.594100 34 H 3.026971 2.593213 4.474844 2.434872 2.788860 35 H 6.186151 2.682908 4.493112 6.019482 6.368933 36 H 3.735966 5.600766 3.074770 3.328688 4.060501 37 H 2.447357 6.567943 8.110736 5.294510 6.158330 38 H 4.436750 8.158561 9.399839 7.228370 8.158730 39 H 6.782929 9.924727 11.107561 9.500481 10.454168 40 H 7.123287 8.925326 8.891454 9.047896 9.983072 41 H 4.915621 6.880245 6.616032 6.597012 7.520511 42 H 5.281411 6.500098 2.262417 3.352329 3.520834 43 H 4.705980 6.982962 3.837468 2.603228 2.706318 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193104 6.625940 6.152856 0.000000 10 N 15.693236 14.242257 13.681130 7.618024 0.000000 11 C 1.354116 1.321324 2.090168 7.821932 15.424072 12 C 1.321297 2.200134 1.341604 7.202011 14.610197 13 C 3.610174 2.432207 1.452574 4.906301 12.358936 14 C 4.482947 2.876433 2.439958 3.780531 11.382288 15 C 4.941100 3.756658 3.294876 3.593185 10.951848 16 C 5.568371 4.251316 4.219071 4.002771 11.078222 17 C 6.191397 5.232407 5.174115 4.760120 11.242288 18 C 6.484464 5.913649 5.553501 4.992471 11.045434 19 C 5.723417 5.400835 4.775239 4.964861 11.291824 20 C 4.792405 4.295035 3.551298 4.490823 11.405481 21 C 5.790025 4.342194 3.767400 2.407425 9.951369 22 C 7.091819 5.398531 5.049791 1.301108 8.877113 23 C 9.195612 7.255022 7.183385 2.306093 7.771037 24 C 9.308322 7.569657 7.258451 1.376635 6.866956 25 C 10.636904 8.983222 8.586845 2.458322 5.391331 26 C 11.812977 10.040197 9.744041 3.736338 4.832209 27 C 13.047814 11.342787 10.980696 4.875521 3.509434 28 C 13.225627 11.695235 11.193600 5.074032 2.595330 29 C 12.193919 10.809538 10.208899 4.227091 3.511473 30 C 10.866858 9.436270 8.869488 2.843549 4.834428 31 C 14.585137 13.101861 12.564238 6.476291 1.159563 32 H 2.149398 2.100321 3.130811 8.575392 16.179221 33 H 2.148496 3.228267 2.129973 7.348363 14.530852 34 H 5.852499 4.212318 4.460749 4.126778 11.210365 35 H 7.532168 6.996765 6.633730 5.386086 10.714019 36 H 6.045077 4.890409 4.045899 2.564178 9.715904 37 H 10.054736 8.032466 8.076551 3.348605 7.733903 38 H 11.852898 9.950638 9.785860 4.090260 5.633898 39 H 13.957026 12.179304 11.879616 5.838733 3.489487 40 H 12.512878 11.286689 10.589094 4.860446 3.493012 41 H 10.091023 8.812221 8.149544 2.474322 5.652045 42 H 3.932234 3.306802 2.067198 4.960436 12.152055 43 H 4.154950 2.790067 2.084566 5.113609 12.451405 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480340 2.538729 0.000000 14 C 4.060818 3.615599 1.517732 0.000000 15 C 4.681864 4.131582 2.686965 1.564596 0.000000 16 C 5.077813 5.052513 3.896768 2.591144 1.482953 17 C 5.836138 5.771488 4.998263 3.828767 2.454960 18 C 6.425287 5.926053 5.313557 4.369467 2.813820 19 C 5.884802 5.003779 4.510202 3.881148 2.424732 20 C 4.918024 3.924889 3.181535 2.682994 1.472789 21 C 5.489371 4.801843 2.599155 1.471907 1.581489 22 C 6.617943 6.182809 3.884370 2.622852 2.681230 23 C 8.507585 8.410319 6.087604 4.796177 4.887160 24 C 8.803452 8.386698 6.042102 4.837584 4.724325 25 C 10.204024 9.658344 7.322132 6.191091 5.954631 26 C 11.289098 10.874199 8.488290 7.335768 7.193649 27 C 12.581457 12.067347 9.695443 8.585975 8.361958 28 C 12.893216 12.179299 9.887168 8.853071 8.485709 29 C 11.962900 11.113514 8.911881 7.937469 7.471509 30 C 10.598374 9.810195 7.585624 6.568565 6.140774 31 C 14.290369 13.516412 11.247600 10.248093 9.841674 32 H 1.080138 3.134247 4.462507 4.878387 5.454771 33 H 3.148375 1.079563 2.878859 4.062263 4.430157 34 H 5.124404 5.452077 4.160404 2.760527 2.221777 35 H 7.493524 6.979362 6.341507 5.358498 3.797326 36 H 5.965621 4.905602 2.759026 2.181996 2.211435 37 H 9.279682 9.333735 7.032236 5.738104 5.863482 38 H 11.218063 10.984458 8.576487 7.390483 7.388051 39 H 13.433168 13.002946 10.602678 9.479151 9.311330 40 H 12.390453 11.395967 9.304439 8.417428 7.853848 41 H 9.922475 9.004648 6.886816 5.943942 5.411280 42 H 4.143975 2.666197 1.086726 2.175073 2.895057 43 H 3.901600 3.177460 1.093325 2.121515 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761750 2.373265 1.346595 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640448 3.725286 4.037636 3.619209 2.644907 22 C 3.104459 4.126683 4.620547 4.559299 3.864348 23 C 4.749757 5.577275 6.283853 6.593610 6.128680 24 C 4.828609 5.531294 5.926196 6.116899 5.737506 25 C 6.068895 6.585896 6.784532 7.001870 6.783410 26 C 7.182643 7.699638 8.008486 8.321945 8.109909 27 C 8.373289 8.778742 8.951073 9.268160 9.157085 28 C 8.609043 8.897361 8.840926 9.080501 9.074386 29 C 7.713255 7.962077 7.756812 7.894292 7.917197 30 C 6.403861 6.757165 6.652805 6.765754 6.685278 31 C 9.967003 10.179466 10.037232 10.281465 10.348264 32 H 5.613276 6.302856 7.021096 6.631312 5.766154 33 H 5.521170 6.145564 6.051193 4.955968 3.929529 34 H 1.082010 2.111355 3.399435 3.843462 3.429402 35 H 3.304122 2.190795 1.088143 2.158567 3.326617 36 H 3.480135 4.377475 4.349930 3.676566 2.713129 37 H 5.576321 6.348227 7.142816 7.558711 7.137748 38 H 7.278276 7.885840 8.377500 8.742636 8.450980 39 H 9.257457 9.672585 9.916345 10.283673 10.164972 40 H 8.175781 8.322892 7.931048 7.993929 8.109372 41 H 5.812459 6.128306 5.869773 5.857783 5.795254 42 H 4.299117 5.240865 5.257935 4.248729 2.947533 43 H 4.684614 5.885937 6.293352 5.539526 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540543 1.475791 0.000000 26 C 6.092759 4.721747 3.032155 2.508935 1.400089 27 C 7.277183 5.973752 4.413339 3.780067 2.421860 28 C 7.448057 6.309129 5.212716 4.271647 2.796002 29 C 6.485979 5.518660 4.950505 3.764364 2.421356 30 C 5.126642 4.133743 3.767915 2.485200 1.399609 31 C 8.826250 7.727455 6.624514 5.707399 4.231768 32 H 6.316485 7.332824 9.050967 9.468572 10.898731 33 H 5.016045 6.466415 8.799971 8.614025 9.790195 34 H 2.971209 3.096388 4.332391 4.714744 6.047613 35 H 4.850403 5.234670 6.645144 6.196281 6.860740 36 H 1.085227 2.126334 4.476435 3.904944 4.939081 37 H 4.931833 3.482611 1.080050 2.210054 2.943451 38 H 6.288682 4.841546 2.741224 2.737984 2.161548 39 H 8.219744 6.866714 5.076363 4.654756 3.404989 40 H 6.946435 6.154463 5.889952 4.632262 3.404487 41 H 4.473645 3.736779 4.030952 2.675084 2.145756 42 H 2.759262 4.155368 6.491048 6.216741 7.364355 43 H 3.070919 4.102889 6.084186 6.130027 7.410168 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925195 13.244534 13.626110 12.746483 11.371695 33 H 11.060850 12.184972 12.180619 11.044738 9.796976 34 H 7.017610 8.281338 8.690356 7.937558 6.609338 35 H 8.038213 8.858701 8.655776 7.581714 6.610501 36 H 6.244453 7.311357 7.309761 6.235526 4.948752 37 H 2.926239 4.256597 5.285916 5.303289 4.303239 38 H 1.084525 2.131928 3.385363 3.870513 3.400482 39 H 2.147729 1.084041 2.155561 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609025 9.726998 9.768402 8.695789 7.430423 43 H 8.481486 9.702596 9.978561 9.090945 7.778188 31 32 33 34 35 31 C 0.000000 32 H 15.036661 0.000000 33 H 13.469519 4.163366 0.000000 34 H 10.079676 5.524273 6.068530 0.000000 35 H 9.762631 8.060140 7.049497 4.189893 0.000000 36 H 8.627188 6.889812 4.887914 3.980458 5.092437 37 H 6.626451 9.743847 9.777976 5.032214 7.444369 38 H 4.584407 11.783622 11.266196 6.953012 8.479444 39 H 2.673774 14.058543 13.157751 9.085239 9.811611 40 H 2.675435 13.216641 11.232007 8.522264 7.679872 41 H 4.599264 10.741107 8.923782 6.170448 5.859675 42 H 11.075176 5.193274 2.573655 4.776632 6.230781 43 H 11.339729 4.807809 3.535403 4.763001 7.301815 36 37 38 39 40 36 H 0.000000 37 H 5.549443 0.000000 38 H 6.585216 2.284104 0.000000 39 H 8.302916 4.712429 2.456400 0.000000 40 H 6.564846 6.320959 4.954605 4.299222 0.000000 41 H 4.165118 4.771868 4.293353 4.954500 2.479074 42 H 2.498136 7.499385 8.825814 10.684655 8.971257 43 H 3.209674 6.966416 8.491397 10.557118 9.544182 41 42 43 41 H 0.000000 42 H 6.631343 0.000000 43 H 7.174259 1.778603 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): 0.3240871 0.0641935 0.0618321 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 2862.2129884516 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 = 2862.1788962510 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000018 -0.000015 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1780. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1219 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2109. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2489 1744. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001180 -0.000000102 -0.000000037 2 9 -0.000000079 -0.000001704 0.000000070 3 9 -0.000001132 0.000000766 -0.000000059 4 8 0.000000917 0.000000242 0.000000134 5 1 0.000000996 0.000000539 0.000000008 6 7 0.000000002 0.000001251 0.000000061 7 7 0.000000806 0.000001093 0.000000055 8 7 0.000000060 0.000001223 -0.000000006 9 7 0.000000222 0.000000044 0.000000210 10 7 -0.000000866 -0.000001052 -0.000000052 11 6 0.000000566 0.000001032 -0.000000182 12 6 -0.000000172 0.000001640 0.000000007 13 6 0.000000307 0.000001334 0.000000014 14 6 0.000000641 0.000000654 0.000000127 15 6 -0.000000237 -0.000000070 0.000000196 16 6 0.000000122 -0.000000776 0.000000029 17 6 -0.000000866 -0.000001116 -0.000000167 18 6 -0.000001070 -0.000000817 -0.000000024 19 6 -0.000001328 -0.000000811 -0.000000076 20 6 -0.000001028 0.000000519 -0.000000322 21 6 -0.000000156 0.000000621 -0.000000265 22 6 0.000000419 -0.000000071 -0.000000024 23 6 0.000000986 -0.000000510 0.000000242 24 6 0.000000463 -0.000000487 -0.000000007 25 6 0.000000197 -0.000000599 0.000000013 26 6 0.000000633 -0.000000762 0.000000154 27 6 0.000000390 -0.000001106 -0.000000083 28 6 -0.000000379 -0.000000719 0.000000056 29 6 -0.000000702 -0.000000491 -0.000000248 30 6 -0.000000503 -0.000000176 0.000000021 31 6 -0.000000558 -0.000000873 0.000000006 32 1 0.000000928 0.000000838 0.000000078 33 1 -0.000000687 0.000001760 -0.000000110 34 1 0.000000518 -0.000000823 0.000000128 35 1 -0.000001532 -0.000001418 -0.000000021 36 1 -0.000000514 0.000000921 -0.000000074 37 1 0.000001539 -0.000000722 0.000000084 38 1 0.000001183 -0.000000748 0.000000126 39 1 0.000000709 -0.000001071 0.000000077 40 1 -0.000001331 -0.000000429 -0.000000107 41 1 -0.000000875 -0.000000210 0.000000001 42 1 -0.000000270 0.000001480 -0.000000041 43 1 0.000000499 0.000001706 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001760 RMS 0.000000709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000085 Search for a local minimum. Step number 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 76 132 DE= 1.55D-11 DEPred=-1.52D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00253 0.00338 0.00403 0.00666 0.00973 Eigenvalues --- 0.01338 0.01565 0.01630 0.01710 0.01818 Eigenvalues --- 0.01948 0.01970 0.02008 0.02035 0.02104 Eigenvalues --- 0.02133 0.02154 0.02169 0.02192 0.02205 Eigenvalues --- 0.02209 0.02231 0.02264 0.02322 0.02382 Eigenvalues --- 0.02474 0.02537 0.02586 0.02620 0.02905 Eigenvalues --- 0.03197 0.03882 0.04652 0.05106 0.05526 Eigenvalues --- 0.05795 0.05987 0.06535 0.06931 0.07459 Eigenvalues --- 0.07554 0.08081 0.09272 0.10944 0.12279 Eigenvalues --- 0.13092 0.14962 0.15736 0.15820 0.15909 Eigenvalues --- 0.15990 0.15998 0.16006 0.16020 0.16172 Eigenvalues --- 0.16484 0.17416 0.18890 0.20213 0.21154 Eigenvalues --- 0.22003 0.22577 0.22866 0.23057 0.23855 Eigenvalues --- 0.24060 0.24503 0.24755 0.24941 0.25014 Eigenvalues --- 0.25893 0.25902 0.26101 0.26856 0.28093 Eigenvalues --- 0.29242 0.29984 0.31055 0.31321 0.32732 Eigenvalues --- 0.33222 0.33533 0.34395 0.34725 0.34925 Eigenvalues --- 0.35044 0.35211 0.35291 0.35367 0.35419 Eigenvalues --- 0.35435 0.35514 0.35652 0.35849 0.36003 Eigenvalues --- 0.36057 0.36425 0.36791 0.40382 0.42290 Eigenvalues --- 0.42538 0.43331 0.44648 0.45854 0.46586 Eigenvalues --- 0.46738 0.47897 0.48211 0.49600 0.50325 Eigenvalues --- 0.50969 0.51309 0.52165 0.52911 0.53997 Eigenvalues --- 0.54280 0.56957 0.57812 0.58738 0.60400 Eigenvalues --- 0.64523 0.68024 1.28528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-9.06909360D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.52859570D-03 Skip linear search -- no minimum in search direction. 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 3.29372 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 -0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 -0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 -0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 -0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 0.00000 0.00000 -0.00000 -0.00000 2.95666 R22 2.78150 -0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80237 0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 -0.00000 0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54470 -0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 -0.00000 0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 -0.00000 0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 -0.00000 0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71321 0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 0.00000 0.00000 0.00000 0.00000 1.55291 A2 1.86620 -0.00000 0.00000 -0.00000 -0.00000 1.86620 A3 1.79354 0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 -0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 -0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 0.00000 0.00000 -0.00000 -0.00000 2.12359 A12 1.92772 -0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90440 0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 -0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 -0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01216 -0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 -0.00000 0.00000 -0.00000 -0.00000 2.00480 A24 2.11732 0.00000 0.00000 0.00000 0.00000 2.11733 A25 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0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 -0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12396 0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 0.00000 0.00000 -0.00000 -0.00000 -0.01126 D101 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.016636D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675945 5.266865 7.282232 2 9 0 -1.112112 8.030617 3.892207 3 9 0 3.895924 9.709998 3.958755 4 8 0 3.114746 5.646233 4.846707 5 1 0 3.306541 5.419899 3.914989 6 7 0 5.274114 7.430735 0.934998 7 7 0 4.410504 6.014520 2.459432 8 7 0 4.980444 7.078951 3.073791 9 7 0 2.050511 7.512681 8.466841 10 7 0 -0.484139 9.387368 15.401926 11 6 0 4.610250 6.276178 1.179770 12 6 0 5.484050 7.909611 2.148435 13 6 0 4.949454 7.185149 4.522147 14 6 0 3.544676 6.939809 5.041684 15 6 0 2.434310 8.036712 4.932844 16 6 0 1.071787 7.565206 4.585910 17 6 0 0.122046 8.444062 4.215673 18 6 0 0.362443 9.864354 4.399291 19 6 0 1.650030 10.255206 4.347602 20 6 0 2.671528 9.404775 4.441680 21 6 0 3.085491 7.562562 6.293818 22 6 0 2.306300 6.890298 7.353246 23 6 0 1.026386 5.483217 8.854799 24 6 0 1.324873 6.728198 9.334688 25 6 0 0.937749 7.281968 10.646722 26 6 0 0.400407 6.469921 11.652749 27 6 0 0.030986 7.006641 12.875483 28 6 0 0.201125 8.375246 13.112437 29 6 0 0.743912 9.195427 12.117798 30 6 0 1.107993 8.648380 10.897405 31 6 0 -0.177897 8.935542 14.378864 32 1 0 4.264352 5.609167 0.403787 33 1 0 5.980248 8.834815 2.399910 34 1 0 0.846359 6.508847 4.649415 35 1 0 -0.458758 10.489147 4.744713 36 1 0 3.720698 8.340017 6.705879 37 1 0 0.459365 4.694685 9.327251 38 1 0 0.277606 5.404640 11.490606 39 1 0 -0.383009 6.371202 13.650061 40 1 0 0.876371 10.255202 12.304022 41 1 0 1.529274 9.276672 10.121819 42 1 0 5.323218 8.167803 4.797223 43 1 0 5.598899 6.417471 4.951390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186893 0.000000 3 F 5.976222 5.282534 0.000000 4 O 2.854094 4.945977 4.232361 0.000000 5 H 3.744407 5.132334 4.330616 0.977809 0.000000 6 N 7.610291 7.063201 4.029585 4.811318 4.098189 7 N 5.594301 6.051180 4.021109 2.741114 1.921186 8 N 5.649277 6.220507 2.980227 2.945630 2.502402 9 N 2.566571 5.585491 5.343836 4.209702 5.164949 10 N 9.358095 11.606410 12.257047 11.762683 12.730270 11 C 6.846086 6.571209 4.474834 4.009961 3.148697 12 C 6.916765 6.823836 3.006792 4.244661 3.749790 13 C 4.691880 6.152578 2.793241 2.416558 2.486747 14 C 3.363176 4.919028 2.995005 1.377024 1.906902 15 C 3.710363 3.695953 2.425912 2.486927 2.940158 16 C 3.594097 2.338214 3.601278 2.814988 3.169637 17 C 4.681129 1.341161 3.988828 4.145155 4.401929 18 C 5.583327 2.407081 3.564180 5.056471 5.353077 19 C 5.787596 3.575696 2.343607 4.861804 5.129461 20 C 5.116856 4.062777 1.351119 3.806196 4.069383 21 C 2.869496 4.858671 3.274263 2.401521 3.209158 22 C 1.742964 4.996465 4.690435 2.912734 3.870938 23 C 1.715139 5.974089 7.076098 4.522457 5.441032 24 C 2.543879 6.103753 6.663490 4.951391 5.917076 25 C 3.990660 7.098301 7.705519 6.407427 7.375276 26 C 4.709115 8.059126 9.050651 7.373487 8.331932 27 C 6.084174 9.113422 10.087315 8.707556 9.671477 28 C 6.769669 9.319657 9.961074 9.179270 10.147449 29 C 6.299602 8.512459 8.761846 8.431275 9.386573 30 C 4.982638 7.374503 7.552778 7.046339 8.000676 31 C 8.201104 10.567007 11.214922 10.607689 11.575566 32 H 7.357311 6.851194 5.439701 4.589391 3.644416 33 H 7.422557 7.292136 2.745970 4.936089 4.594108 34 H 3.026955 2.593214 4.474844 2.434873 2.788850 35 H 6.186129 2.682910 4.493112 6.019481 6.368924 36 H 3.735969 5.600762 3.074775 3.328689 4.060503 37 H 2.447358 6.567929 8.110737 5.294504 6.158321 38 H 4.436749 8.158599 9.399846 7.228355 8.158715 39 H 6.782927 9.924766 11.107576 9.500469 10.454156 40 H 7.123285 8.925328 8.891480 9.047898 9.983073 41 H 4.915621 6.880236 6.616054 6.597016 7.520513 42 H 5.281412 6.500103 2.262424 3.352329 3.520838 43 H 4.705984 6.982963 3.837471 2.603225 2.706322 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193106 6.625935 6.152854 0.000000 10 N 15.693243 14.242253 13.681131 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821931 15.424073 12 C 1.321297 2.200134 1.341604 7.202013 14.610204 13 C 3.610174 2.432207 1.452574 4.906297 12.358936 14 C 4.482949 2.876429 2.439957 3.780530 11.382289 15 C 4.941100 3.756644 3.294872 3.593194 10.951862 16 C 5.568374 4.251302 4.219069 4.002785 11.078239 17 C 6.191402 5.232392 5.174114 4.760134 11.242310 18 C 6.484469 5.913634 5.553499 4.992484 11.045460 19 C 5.723416 5.400817 4.775233 4.964872 11.291850 20 C 4.792401 4.295018 3.551292 4.490835 11.405504 21 C 5.790026 4.342190 3.767399 2.407426 9.951372 22 C 7.091819 5.398526 5.049789 1.301108 8.877114 23 C 9.195611 7.255016 7.183382 2.306094 7.771033 24 C 9.308322 7.569651 7.258447 1.376635 6.866956 25 C 10.636906 8.983216 8.586843 2.458322 5.391330 26 C 11.812975 10.040187 9.744033 3.736336 4.832209 27 C 13.047813 11.342778 10.980689 4.875519 3.509434 28 C 13.225632 11.695230 11.193600 5.074033 2.595330 29 C 12.193928 10.809538 10.208904 4.227094 3.511473 30 C 10.866866 9.436269 8.869493 2.843553 4.834429 31 C 14.585143 13.101857 12.564238 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575389 16.179220 33 H 2.148496 3.228266 2.129973 7.348368 14.530865 34 H 5.852503 4.212305 4.460747 4.126791 11.210379 35 H 7.532173 6.996750 6.633727 5.386095 10.714044 36 H 6.045077 4.890407 4.045900 2.564176 9.715906 37 H 10.054734 8.032459 8.076548 3.348605 7.733897 38 H 11.852890 9.950623 9.785845 4.090254 5.633898 39 H 13.957023 12.179293 11.879605 5.838730 3.489486 40 H 12.512892 11.286692 10.589105 4.860451 3.493012 41 H 10.091036 8.812225 8.149555 2.474330 5.652045 42 H 3.932233 3.306802 2.067198 4.960433 12.152056 43 H 4.154948 2.790073 2.084566 5.113603 12.451399 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060817 3.615602 1.517732 0.000000 15 C 4.681855 4.131586 2.686965 1.564595 0.000000 16 C 5.077805 5.052521 3.896769 2.591145 1.482953 17 C 5.836129 5.771499 4.998265 3.828769 2.454961 18 C 6.425277 5.926064 5.313558 4.369466 2.813820 19 C 5.884788 5.003786 4.510201 3.881146 2.424730 20 C 4.918010 3.924892 3.181534 2.682993 1.472790 21 C 5.489368 4.801846 2.599157 1.471908 1.581489 22 C 6.617941 6.182811 3.884369 2.622851 2.681231 23 C 8.507581 8.410319 6.087603 4.796174 4.887158 24 C 8.803449 8.386700 6.042098 4.837581 4.724330 25 C 10.204021 9.658347 7.322128 6.191089 5.954639 26 C 11.289092 10.874195 8.488278 7.335762 7.193658 27 C 12.581453 12.067346 9.695433 8.585971 8.361969 28 C 12.893216 12.179304 9.887165 8.853071 8.485721 29 C 11.962903 11.113525 8.911886 7.937473 7.471521 30 C 10.598376 9.810205 7.585629 6.568569 6.140785 31 C 14.290369 13.516419 11.247598 10.248094 9.841687 32 H 1.080138 3.134247 4.462508 4.878384 5.454759 33 H 3.148375 1.079562 2.878858 4.062269 4.430170 34 H 5.124398 5.452084 4.160405 2.760529 2.221777 35 H 7.493515 6.979372 6.341506 5.358496 3.797324 36 H 5.965620 4.905604 2.759030 2.181997 2.211434 37 H 9.279677 9.333735 7.032236 5.738102 5.863477 38 H 11.218053 10.984447 8.576467 7.390472 7.388058 39 H 13.433161 13.002942 10.602664 9.479145 9.311342 40 H 12.390459 11.395984 9.304451 8.417436 7.853861 41 H 9.922481 9.004664 6.886830 5.943951 5.411290 42 H 4.143976 2.666197 1.086726 2.175073 2.895059 43 H 3.901603 3.177456 1.093324 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640448 3.725284 4.037631 3.619204 2.644906 22 C 3.104461 4.126683 4.620545 4.559298 3.864350 23 C 4.749753 5.577269 6.283847 6.593605 6.128680 24 C 4.828616 5.531302 5.926204 6.116906 5.737515 25 C 6.068907 6.585911 6.784547 7.001885 6.783423 26 C 7.182661 7.699664 8.008512 8.321965 8.109924 27 C 8.373308 8.778769 8.951101 9.268184 9.157103 28 C 8.609058 8.897382 8.840949 9.080523 9.074406 29 C 7.713266 7.962088 7.756825 7.894310 7.917216 30 C 6.403870 6.757173 6.652813 6.765767 6.685294 31 C 9.967020 10.179488 10.037257 10.281490 10.348286 32 H 5.613262 6.302841 7.021080 6.631293 5.766135 33 H 5.521186 6.145585 6.051215 4.955987 3.929543 34 H 1.082010 2.111355 3.399436 3.843460 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480134 4.377471 4.349922 3.676559 2.713128 37 H 5.576313 6.348216 7.142805 7.558702 7.137746 38 H 7.278296 7.885869 8.377528 8.742656 8.450993 39 H 9.257479 9.672617 9.916378 10.283700 10.164991 40 H 8.175789 8.322898 7.931056 7.993945 8.109391 41 H 5.812462 6.128303 5.869769 5.857789 5.795268 42 H 4.299121 5.240869 5.257939 4.248732 2.947537 43 H 4.684615 5.885938 6.293352 5.539525 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092757 4.721744 3.032155 2.508934 1.400089 27 C 7.277181 5.973750 4.413338 3.780066 2.421859 28 C 7.448059 6.309129 5.212713 4.271646 2.796001 29 C 6.485984 5.518662 4.950501 3.764364 2.421356 30 C 5.126647 4.133746 3.767912 2.485200 1.399609 31 C 8.826253 7.727455 6.624511 5.707398 4.231768 32 H 6.316481 7.332820 9.050961 9.468568 10.898728 33 H 5.016051 6.466420 8.799974 8.614030 9.790201 34 H 2.971211 3.096390 4.332387 4.714751 6.047624 35 H 4.850395 5.234664 6.645133 6.196285 6.860753 36 H 1.085227 2.126334 4.476437 3.904943 4.939080 37 H 4.931833 3.482611 1.080050 2.210053 2.943449 38 H 6.288676 4.841541 2.741227 2.737983 2.161548 39 H 8.219741 6.866711 5.076362 4.654755 3.404988 40 H 6.946443 6.154466 5.889948 4.632262 3.404487 41 H 4.473654 3.736784 4.030948 2.675085 2.145756 42 H 2.759263 4.155367 6.491047 6.216738 7.364352 43 H 3.070923 4.102888 6.084185 6.130021 7.410161 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925189 13.244529 13.626107 12.746483 11.371695 33 H 11.060849 12.184973 12.180628 11.044755 9.796991 34 H 7.017626 8.281354 8.690369 7.937566 6.609344 35 H 8.038240 8.858731 8.655797 7.581722 6.610503 36 H 6.244447 7.311353 7.309762 6.235531 4.948758 37 H 2.926241 4.256596 5.285911 5.303282 4.303232 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871143 40 H 3.870277 3.405054 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609014 9.726989 9.768401 8.695797 7.430430 43 H 8.481467 9.702579 9.978554 9.090949 7.778193 31 32 33 34 35 31 C 0.000000 32 H 15.036660 0.000000 33 H 13.469530 4.163366 0.000000 34 H 10.079689 5.524261 6.068544 0.000000 35 H 9.762655 8.060125 7.049519 4.189893 0.000000 36 H 8.627189 6.889809 4.887920 3.980459 5.092425 37 H 6.626445 9.743840 9.777979 5.032206 7.444353 38 H 4.584407 11.783613 11.266187 6.953031 8.479476 39 H 2.673774 14.058537 13.157748 9.085258 9.811648 40 H 2.675435 13.216643 11.232029 8.522270 7.679873 41 H 4.599264 10.741108 8.923805 6.170449 5.859662 42 H 11.075177 5.193274 2.573655 4.776636 6.230782 43 H 11.339723 4.807813 3.535396 4.763001 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585205 2.284114 0.000000 39 H 8.302910 4.712430 2.456400 0.000000 40 H 6.564856 6.320950 4.954605 4.299223 0.000000 41 H 4.165131 4.771861 4.293353 4.954500 2.479074 42 H 2.498139 7.499385 8.825794 10.684641 8.971272 43 H 3.209682 6.966417 8.491368 10.557095 9.544194 41 42 43 41 H 0.000000 42 H 6.631360 0.000000 43 H 7.174275 1.778603 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): 0.3240874 0.0641934 0.0618321 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 2862.2131933626 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 = 2862.1791011481 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000024 0.000015 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2287. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2432 1970. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2287. Iteration 1 A^-1*A deviation from orthogonality is 3.45D-15 for 2520 1762. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001194 -0.000000286 0.000000201 2 9 -0.000000320 -0.000001835 0.000000026 3 9 -0.000001151 0.000000719 -0.000000065 4 8 0.000001013 0.000000493 0.000000035 5 1 0.000001093 0.000000472 0.000000084 6 7 0.000000047 0.000001399 -0.000000146 7 7 0.000000831 0.000000948 0.000000096 8 7 0.000000354 0.000001177 -0.000000135 9 7 -0.000000054 -0.000000024 -0.000000179 10 7 -0.000000785 -0.000001061 -0.000000161 11 6 0.000000563 0.000001062 0.000000128 12 6 -0.000000393 0.000001599 0.000000047 13 6 0.000000096 0.000001348 -0.000000100 14 6 0.000000414 0.000000597 0.000000017 15 6 -0.000000330 0.000000070 -0.000000107 16 6 -0.000000099 -0.000000593 -0.000000107 17 6 -0.000000272 -0.000000972 0.000000069 18 6 -0.000001376 -0.000001331 -0.000000040 19 6 -0.000001484 0.000000011 -0.000000152 20 6 -0.000000736 -0.000000028 0.000000046 21 6 0.000000011 0.000000452 0.000000007 22 6 0.000000379 0.000000134 0.000000175 23 6 0.000001128 -0.000000580 0.000000085 24 6 0.000000511 -0.000000243 0.000000017 25 6 0.000000187 -0.000000430 0.000000034 26 6 0.000000599 -0.000000725 0.000000031 27 6 0.000000275 -0.000000944 0.000000021 28 6 -0.000000280 -0.000000872 -0.000000170 29 6 -0.000000679 -0.000000463 -0.000000061 30 6 -0.000000442 -0.000000494 -0.000000090 31 6 -0.000000752 -0.000000756 0.000000380 32 1 0.000000948 0.000000827 0.000000038 33 1 -0.000000701 0.000001813 -0.000000101 34 1 0.000000515 -0.000000726 0.000000038 35 1 -0.000001443 -0.000001444 -0.000000103 36 1 -0.000000379 0.000000781 -0.000000057 37 1 0.000001524 -0.000000827 0.000000166 38 1 0.000001130 -0.000000806 0.000000080 39 1 0.000000626 -0.000001032 0.000000082 40 1 -0.000001253 -0.000000435 -0.000000037 41 1 -0.000000751 -0.000000217 -0.000000038 42 1 -0.000000315 0.000001555 -0.000000058 43 1 0.000000558 0.000001667 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001835 RMS 0.000000705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000426 RMS 0.000000095 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 76 133 DE= -7.28D-12 DEPred=-2.02D-11 R= 3.61D-01 Trust test= 3.61D-01 RLast= 9.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00168 0.00326 0.00403 0.00659 0.01004 Eigenvalues --- 0.01326 0.01568 0.01616 0.01718 0.01818 Eigenvalues --- 0.01956 0.01971 0.02015 0.02037 0.02104 Eigenvalues --- 0.02133 0.02154 0.02171 0.02196 0.02204 Eigenvalues --- 0.02209 0.02232 0.02266 0.02326 0.02382 Eigenvalues --- 0.02488 0.02537 0.02592 0.02618 0.02970 Eigenvalues --- 0.03193 0.03843 0.04744 0.05170 0.05517 Eigenvalues --- 0.05795 0.06007 0.06542 0.06937 0.07476 Eigenvalues --- 0.07589 0.08079 0.09274 0.10974 0.12274 Eigenvalues --- 0.13097 0.15016 0.15746 0.15830 0.15908 Eigenvalues --- 0.15988 0.15999 0.16006 0.16018 0.16177 Eigenvalues --- 0.16506 0.17401 0.19108 0.20226 0.21153 Eigenvalues --- 0.22003 0.22577 0.22866 0.23065 0.23857 Eigenvalues --- 0.24060 0.24514 0.24813 0.24944 0.25011 Eigenvalues --- 0.25896 0.25959 0.26216 0.26849 0.28095 Eigenvalues --- 0.29357 0.30007 0.31015 0.31321 0.32801 Eigenvalues --- 0.33260 0.33549 0.34393 0.34754 0.34951 Eigenvalues --- 0.35087 0.35224 0.35294 0.35404 0.35419 Eigenvalues --- 0.35455 0.35515 0.35669 0.35852 0.36013 Eigenvalues --- 0.36075 0.36453 0.36842 0.40328 0.42290 Eigenvalues --- 0.42539 0.43659 0.44651 0.45853 0.46596 Eigenvalues --- 0.47031 0.47923 0.48222 0.49766 0.50338 Eigenvalues --- 0.51007 0.51642 0.52201 0.52919 0.54088 Eigenvalues --- 0.54273 0.56970 0.57809 0.58765 0.60456 Eigenvalues --- 0.64542 0.68141 1.28526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-2.02798091D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33059 0.66941 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 -0.00000 0.00000 3.29372 R2 3.24114 0.00000 -0.00000 0.00000 -0.00000 3.24114 R3 2.53443 0.00000 0.00000 -0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 -0.00000 -0.00000 0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 -0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 -0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 -0.00000 0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 -0.00000 0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 -0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 0.00000 2.86810 R19 2.05362 0.00000 -0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 -0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.95666 -0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 0.00000 -0.00000 0.00000 -0.00000 2.78150 R23 2.80238 -0.00000 -0.00000 -0.00000 -0.00000 2.80237 R24 2.78317 -0.00000 -0.00000 0.00000 -0.00000 2.78317 R25 2.98858 0.00000 0.00000 -0.00000 0.00000 2.98858 R26 2.54340 -0.00000 -0.00000 0.00000 0.00000 2.54340 R27 2.04470 -0.00000 -0.00000 0.00000 0.00000 2.04470 R28 2.74416 -0.00000 -0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54469 R30 2.05629 -0.00000 0.00000 -0.00000 0.00000 2.05629 R31 2.51805 0.00000 0.00000 -0.00000 0.00000 2.51805 R32 2.79109 0.00000 0.00000 0.00000 0.00000 2.79109 R33 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 0.00000 0.00000 -0.00000 0.00000 2.58372 R35 2.04100 0.00000 0.00000 -0.00000 0.00000 2.04100 R36 2.78884 0.00000 0.00000 -0.00000 0.00000 2.78884 R37 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 -0.00000 -0.00000 0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 -0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 -0.00000 0.00000 2.04946 R41 2.64438 0.00000 -0.00000 0.00000 0.00000 2.64438 R42 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 R43 2.64333 0.00000 -0.00000 0.00000 0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 0.00000 0.00000 -0.00000 0.00000 2.61928 R46 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R47 2.04733 0.00000 0.00000 -0.00000 0.00000 2.04733 A1 1.55291 0.00000 -0.00000 -0.00000 -0.00000 1.55291 A2 1.86620 -0.00000 0.00000 -0.00000 0.00000 1.86620 A3 1.79354 -0.00000 -0.00000 0.00000 -0.00000 1.79354 A4 1.79261 -0.00000 -0.00000 0.00000 -0.00000 1.79261 A5 1.90881 0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 -0.00000 -0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 -0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 0.00000 0.00000 -0.00000 0.00000 1.95045 A9 2.00206 0.00000 0.00000 -0.00000 0.00000 2.00206 A10 2.15754 -0.00000 -0.00000 0.00000 -0.00000 2.15754 A11 2.12359 -0.00000 0.00000 -0.00000 0.00000 2.12359 A12 1.92772 -0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 -0.00000 -0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 0.00000 -0.00000 0.00000 0.00000 2.14420 A15 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90441 0.00000 -0.00000 0.00000 -0.00000 1.90440 A18 1.95828 -0.00000 -0.00000 0.00000 0.00000 1.95828 A19 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 -0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 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3.10549 D55 -2.48192 -0.00000 -0.00000 -0.00000 -0.00001 -2.48193 D56 0.53199 -0.00000 -0.00000 0.00000 -0.00000 0.53199 D57 1.25762 -0.00000 -0.00000 -0.00000 -0.00001 1.25761 D58 -2.01165 -0.00000 -0.00000 0.00000 -0.00000 -2.01166 D59 -0.21401 -0.00000 -0.00000 0.00000 -0.00000 -0.21402 D60 -2.55878 0.00000 -0.00000 0.00000 -0.00000 -2.55878 D61 2.28536 -0.00000 -0.00000 0.00000 -0.00000 2.28536 D62 -0.05941 -0.00000 -0.00000 0.00000 -0.00000 -0.05941 D63 3.13514 0.00000 -0.00000 0.00000 0.00000 3.13514 D64 -0.20060 0.00000 -0.00000 0.00000 -0.00000 -0.20060 D65 -0.02372 0.00000 0.00000 -0.00000 -0.00000 -0.02372 D66 2.92372 -0.00000 0.00000 -0.00000 -0.00000 2.92372 D67 -2.82753 -0.00000 -0.00000 0.00000 -0.00000 -2.82753 D68 0.50822 -0.00000 -0.00000 0.00000 -0.00000 0.50822 D69 0.50432 0.00000 -0.00000 0.00000 -0.00000 0.50432 D70 -2.44311 0.00000 -0.00000 0.00000 -0.00000 -2.44311 D71 -0.26954 -0.00000 0.00000 -0.00000 -0.00000 -0.26954 D72 2.66466 0.00000 0.00000 -0.00000 0.00000 2.66466 D73 2.75024 0.00000 0.00000 0.00000 0.00000 2.75024 D74 -0.25929 0.00000 0.00000 0.00000 0.00000 -0.25929 D75 -0.08367 -0.00000 0.00001 -0.00001 0.00001 -0.08366 D76 3.04323 0.00000 0.00001 -0.00000 0.00001 3.04324 D77 1.24514 -0.00000 0.00001 -0.00001 0.00001 1.24515 D78 -1.91113 0.00000 0.00001 -0.00000 0.00001 -1.91112 D79 -2.69729 -0.00000 0.00001 -0.00001 0.00001 -2.69729 D80 0.42961 -0.00000 0.00001 -0.00000 0.00001 0.42962 D81 0.00920 0.00000 -0.00000 -0.00000 -0.00000 0.00920 D82 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D83 -3.12008 -0.00000 -0.00000 0.00000 -0.00000 -3.12008 D84 0.01057 -0.00000 0.00000 -0.00000 -0.00000 0.01057 D85 -2.95255 -0.00000 -0.00002 -0.00000 -0.00002 -2.95258 D86 0.18976 -0.00000 -0.00002 -0.00000 -0.00002 0.18974 D87 0.20043 -0.00000 -0.00002 -0.00000 -0.00003 0.20041 D88 -2.94044 -0.00000 -0.00002 -0.00000 -0.00002 -2.94046 D89 -3.13180 0.00000 -0.00000 0.00000 0.00000 -3.13180 D90 0.02285 -0.00000 -0.00000 0.00000 -0.00000 0.02285 D91 0.00907 0.00000 -0.00000 0.00000 -0.00000 0.00907 D92 -3.11946 -0.00000 -0.00000 -0.00000 -0.00000 -3.11946 D93 3.13372 -0.00000 0.00000 -0.00000 -0.00000 3.13372 D94 -0.00710 -0.00000 0.00000 -0.00000 0.00000 -0.00710 D95 -0.00717 0.00000 0.00000 -0.00000 0.00000 -0.00717 D96 3.13519 -0.00000 0.00000 0.00000 0.00000 3.13519 D97 -0.00477 -0.00000 0.00000 -0.00000 0.00000 -0.00477 D98 -3.13999 -0.00000 -0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D100 -0.01126 0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 0.00000 0.00000 -0.00000 0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13370 0.00000 0.00000 0.00000 0.00000 3.13371 D104 -0.00430 0.00000 0.00000 -0.00000 0.00000 -0.00430 D105 0.00342 0.00000 -0.00000 0.00000 0.00000 0.00342 D106 -3.13986 0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14142 0.00000 -0.00000 0.00000 0.00000 3.14142 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 -0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.266514D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675967 5.266855 7.282239 2 9 0 -1.112111 8.030612 3.892225 3 9 0 3.895923 9.710001 3.958765 4 8 0 3.114752 5.646232 4.846705 5 1 0 3.306548 5.419897 3.914988 6 7 0 5.274092 7.430744 0.934990 7 7 0 4.410508 6.014518 2.459428 8 7 0 4.980441 7.078954 3.073785 9 7 0 2.050518 7.512677 8.466841 10 7 0 -0.484160 9.387381 15.401912 11 6 0 4.610243 6.276179 1.179765 12 6 0 5.484031 7.909621 2.148426 13 6 0 4.949457 7.185151 4.522140 14 6 0 3.544682 6.939808 5.041683 15 6 0 2.434313 8.036711 4.932850 16 6 0 1.071790 7.565203 4.585920 17 6 0 0.122047 8.444058 4.215687 18 6 0 0.362443 9.864349 4.399305 19 6 0 1.650028 10.255205 4.347614 20 6 0 2.671527 9.404775 4.441689 21 6 0 3.085501 7.562558 6.293820 22 6 0 2.306313 6.890291 7.353250 23 6 0 1.026404 5.483208 8.854804 24 6 0 1.324882 6.728193 9.334690 25 6 0 0.937752 7.281967 10.646720 26 6 0 0.400384 6.469927 11.652740 27 6 0 0.030957 7.006650 12.875471 28 6 0 0.201116 8.375252 13.112429 29 6 0 0.743928 9.195426 12.117799 30 6 0 1.108015 8.648375 10.897408 31 6 0 -0.177912 8.935552 14.378853 32 1 0 4.264347 5.609166 0.403783 33 1 0 5.980221 8.834830 2.399899 34 1 0 0.846363 6.508843 4.649426 35 1 0 -0.458759 10.489141 4.744729 36 1 0 3.720709 8.340013 6.705880 37 1 0 0.459388 4.694674 9.327258 38 1 0 0.277566 5.404648 11.490593 39 1 0 -0.383058 6.371216 13.650042 40 1 0 0.876403 10.255198 12.304026 41 1 0 1.529314 9.276662 10.121829 42 1 0 5.323221 8.167804 4.797216 43 1 0 5.598905 6.417472 4.951379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186900 0.000000 3 F 5.976222 5.282536 0.000000 4 O 2.854095 4.945976 4.232362 0.000000 5 H 3.744409 5.132339 4.330620 0.977809 0.000000 6 N 7.610289 7.063191 4.029588 4.811315 4.098185 7 N 5.594303 6.051188 4.021121 2.741115 1.921186 8 N 5.649277 6.220505 2.980232 2.945629 2.502400 9 N 2.566571 5.585481 5.343828 4.209703 5.164950 10 N 9.358096 11.606379 12.257031 11.762685 12.730271 11 C 6.846087 6.571211 4.474844 4.009959 3.148695 12 C 6.916762 6.823824 3.006790 4.244658 3.749786 13 C 4.691880 6.152577 2.793241 2.416558 2.486745 14 C 3.363177 4.919027 2.995005 1.377024 1.906902 15 C 3.710367 3.695953 2.425911 2.486927 2.940161 16 C 3.594103 2.338214 3.601279 2.814987 3.169642 17 C 4.681136 1.341161 3.988830 4.145154 4.401934 18 C 5.583333 2.407080 3.564180 5.056470 5.353081 19 C 5.787602 3.575697 2.343607 4.861805 5.129467 20 C 5.116859 4.062777 1.351119 3.806196 4.069387 21 C 2.869496 4.858672 3.274260 2.401521 3.209159 22 C 1.742964 4.996464 4.690431 2.912735 3.870940 23 C 1.715139 5.974086 7.076095 4.522459 5.441034 24 C 2.543880 6.103742 6.663483 4.951392 5.917078 25 C 3.990660 7.098283 7.705509 6.407428 7.375278 26 C 4.709115 8.059093 9.050642 7.373492 8.331936 27 C 6.084175 9.113386 10.087304 8.707560 9.671480 28 C 6.769670 9.319631 9.961060 9.179271 10.147451 29 C 6.299603 8.512446 8.761831 8.431274 9.386572 30 C 4.982639 7.374496 7.552764 7.046337 8.000676 31 C 8.201105 10.566978 11.214907 10.607691 11.575567 32 H 7.357313 6.851199 5.439714 4.589390 3.644415 33 H 7.422553 7.292118 2.745958 4.936084 4.594103 34 H 3.026960 2.593214 4.474845 2.434873 2.788855 35 H 6.186137 2.682909 4.493112 6.019481 6.368928 36 H 3.735968 5.600762 3.074769 3.328689 4.060503 37 H 2.447357 6.567928 8.110734 5.294504 6.158323 38 H 4.436750 8.158559 9.399840 7.228363 8.158722 39 H 6.782928 9.924722 11.107565 9.500475 10.454161 40 H 7.123286 8.925322 8.891463 9.047895 9.983071 41 H 4.915621 6.880243 6.616039 6.597012 7.520510 42 H 5.281411 6.500103 2.262422 3.352329 3.520836 43 H 4.705982 6.982962 3.837470 2.603225 2.706318 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193103 6.625938 6.152855 0.000000 10 N 15.693238 14.242257 13.681133 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821931 15.424071 12 C 1.321297 2.200134 1.341604 7.202010 14.610201 13 C 3.610174 2.432207 1.452574 4.906301 12.358941 14 C 4.482946 2.876432 2.439957 3.780531 11.382289 15 C 4.941095 3.756651 3.294873 3.593189 10.951851 16 C 5.568367 4.251309 4.219068 4.002777 11.078222 17 C 6.191393 5.232400 5.174112 4.760125 11.242285 18 C 6.484459 5.913642 5.553498 4.992475 11.045432 19 C 5.723410 5.400827 4.775234 4.964866 11.291828 20 C 4.792398 4.295027 3.551294 4.490828 11.405487 21 C 5.790023 4.342193 3.767399 2.407426 9.951371 22 C 7.091816 5.398528 5.049789 1.301108 8.877114 23 C 9.195608 7.255018 7.183383 2.306094 7.771035 24 C 9.308319 7.569654 7.258449 1.376635 6.866956 25 C 10.636902 8.983219 8.586845 2.458322 5.391331 26 C 11.812974 10.040193 9.744039 3.736338 4.832209 27 C 13.047812 11.342784 10.980695 4.875521 3.509434 28 C 13.225627 11.695234 11.193602 5.074033 2.595330 29 C 12.193920 10.809538 10.208902 4.227092 3.511474 30 C 10.866858 9.436269 8.869490 2.843550 4.834429 31 C 14.585138 13.101860 12.564240 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575389 16.179218 33 H 2.148496 3.228267 2.129973 7.348363 14.530859 34 H 5.852497 4.212313 4.460747 4.126782 11.210362 35 H 7.532163 6.996758 6.633727 5.386087 10.714012 36 H 6.045076 4.890410 4.045900 2.564178 9.715908 37 H 10.054731 8.032461 8.076548 3.348605 7.733900 38 H 11.852894 9.950632 9.785856 4.090259 5.633898 39 H 13.957023 12.179300 11.879614 5.838732 3.489487 40 H 12.512881 11.286691 10.589098 4.860448 3.493012 41 H 10.091025 8.812222 8.149547 2.474324 5.652045 42 H 3.932234 3.306802 2.067198 4.960436 12.152062 43 H 4.154950 2.790068 2.084566 5.113609 12.451412 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480340 2.538729 0.000000 14 C 4.060817 3.615598 1.517732 0.000000 15 C 4.681857 4.131580 2.686966 1.564595 0.000000 16 C 5.077806 5.052511 3.896769 2.591145 1.482953 17 C 5.836131 5.771487 4.998265 3.828769 2.454961 18 C 6.425279 5.926052 5.313557 4.369466 2.813819 19 C 5.884793 5.003776 4.510202 3.881147 2.424732 20 C 4.918016 3.924885 3.181535 2.682993 1.472789 21 C 5.489369 4.801843 2.599157 1.471908 1.581489 22 C 6.617941 6.182808 3.884370 2.622851 2.681230 23 C 8.507581 8.410317 6.087604 4.796175 4.887157 24 C 8.803449 8.386697 6.042101 4.837582 4.724326 25 C 10.204021 9.658344 7.322133 6.191090 5.954633 26 C 11.289094 10.874197 8.488289 7.335766 7.193650 27 C 12.581454 12.067347 9.695444 8.585974 8.361960 28 C 12.893215 12.179301 9.887171 8.853072 8.485711 29 C 11.962900 11.113517 8.911885 7.937471 7.471513 30 C 10.598373 9.810197 7.585627 6.568566 6.140778 31 C 14.290368 13.516415 11.247604 10.248094 9.841677 32 H 1.080138 3.134247 4.462507 4.878385 5.454764 33 H 3.148375 1.079562 2.878859 4.062264 4.430158 34 H 5.124399 5.452077 4.160405 2.760528 2.221777 35 H 7.493517 6.979361 6.341506 5.358497 3.797324 36 H 5.965620 4.905602 2.759030 2.181997 2.211434 37 H 9.279676 9.333732 7.032236 5.738102 5.863477 38 H 11.218058 10.984455 8.576484 7.390480 7.388051 39 H 13.433164 13.002946 10.602679 9.479150 9.311331 40 H 12.390453 11.395972 9.304445 8.417431 7.853853 41 H 9.922476 9.004651 6.886821 5.943945 5.411285 42 H 4.143976 2.666197 1.086726 2.175073 2.895060 43 H 3.901601 3.177459 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761750 2.373265 1.346595 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640448 3.725285 4.037633 3.619206 2.644906 22 C 3.104459 4.126683 4.620545 4.559298 3.864349 23 C 4.749751 5.577267 6.283845 6.593605 6.128678 24 C 4.828609 5.531293 5.926195 6.116900 5.737508 25 C 6.068896 6.585896 6.784532 7.001873 6.783414 26 C 7.182643 7.699638 8.008486 8.321948 8.109912 27 C 8.373289 8.778741 8.951073 9.268163 9.157089 28 C 8.609043 8.897360 8.840925 9.080504 9.074391 29 C 7.713256 7.962076 7.756812 7.894297 7.917204 30 C 6.403863 6.757165 6.652805 6.765759 6.685284 31 C 9.967003 10.179464 10.037232 10.281469 10.348270 32 H 5.613267 6.302847 7.021086 6.631301 5.766143 33 H 5.521171 6.145567 6.051195 4.955969 3.929529 34 H 1.082010 2.111355 3.399435 3.843462 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480134 4.377471 4.349924 3.676560 2.713127 37 H 5.576313 6.348216 7.142805 7.558703 7.137744 38 H 7.278276 7.885839 8.377499 8.742637 8.450982 39 H 9.257457 9.672583 9.916344 10.283676 10.164976 40 H 8.175782 8.322891 7.931048 7.993934 8.109379 41 H 5.812462 6.128307 5.869774 5.857788 5.795261 42 H 4.299121 5.240869 5.257939 4.248733 2.947538 43 H 4.684614 5.885938 6.293352 5.539527 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032154 2.508934 1.400089 27 C 7.277183 5.973752 4.413338 3.780067 2.421860 28 C 7.448059 6.309129 5.212714 4.271647 2.796002 29 C 6.485981 5.518661 4.950503 3.764364 2.421356 30 C 5.126643 4.133744 3.767914 2.485200 1.399609 31 C 8.826252 7.727455 6.624513 5.707399 4.231768 32 H 6.316483 7.332821 9.050961 9.468568 10.898728 33 H 5.016044 6.466414 8.799970 8.614025 9.790196 34 H 2.971210 3.096388 4.332383 4.714742 6.047612 35 H 4.850398 5.234665 6.645133 6.196277 6.860737 36 H 1.085227 2.126334 4.476437 3.904945 4.939082 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288682 4.841545 2.741224 2.737984 2.161548 39 H 8.219744 6.866713 5.076362 4.654756 3.404989 40 H 6.946438 6.154464 5.889951 4.632262 3.404487 41 H 4.473648 3.736780 4.030951 2.675085 2.145756 42 H 2.759264 4.155368 6.491049 6.216741 7.364357 43 H 3.070923 4.102889 6.084187 6.130027 7.410169 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925190 13.244529 13.626106 12.746481 11.371693 33 H 11.060851 12.184974 12.180623 11.044744 9.796980 34 H 7.017608 8.281335 8.690354 7.937557 6.609337 35 H 8.038210 8.858698 8.655771 7.581709 6.610497 36 H 6.244454 7.311359 7.309764 6.235529 4.948754 37 H 2.926239 4.256595 5.285914 5.303287 4.303237 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609026 9.727000 9.768407 8.695795 7.430428 43 H 8.481486 9.702598 9.978566 9.090951 7.778193 31 32 33 34 35 31 C 0.000000 32 H 15.036658 0.000000 33 H 13.469524 4.163366 0.000000 34 H 10.079673 5.524266 6.068532 0.000000 35 H 9.762626 8.060131 7.049499 4.189892 0.000000 36 H 8.627191 6.889811 4.887915 3.980458 5.092427 37 H 6.626448 9.743840 9.777975 5.032203 7.444355 38 H 4.584407 11.783615 11.266194 6.953009 8.479441 39 H 2.673774 14.058537 13.157752 9.085236 9.811607 40 H 2.675435 13.216640 11.232014 8.522263 7.679867 41 H 4.599264 10.741106 8.923788 6.170449 5.859671 42 H 11.075183 5.193274 2.573655 4.776636 6.230783 43 H 11.339736 4.807809 3.535403 4.763000 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585216 2.284106 0.000000 39 H 8.302918 4.712428 2.456400 0.000000 40 H 6.564850 6.320956 4.954605 4.299223 0.000000 41 H 4.165121 4.771866 4.293353 4.954500 2.479074 42 H 2.498139 7.499386 8.825812 10.684656 8.971265 43 H 3.209682 6.966418 8.491394 10.557119 9.544191 41 42 43 41 H 0.000000 42 H 6.631350 0.000000 43 H 7.174266 1.778603 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): 0.3240877 0.0641935 0.0618321 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 2862.2134792874 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 = 2862.1793870706 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000025 -0.000015 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 929. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1800 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2495 1722. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001157 -0.000000193 0.000000126 2 9 -0.000000289 -0.000001791 0.000000003 3 9 -0.000001146 0.000000696 -0.000000116 4 8 0.000001013 0.000000431 0.000000054 5 1 0.000001049 0.000000501 0.000000063 6 7 0.000000110 0.000001274 0.000000021 7 7 0.000000668 0.000000996 0.000000080 8 7 0.000000337 0.000001249 -0.000000072 9 7 0.000000057 -0.000000003 0.000000016 10 7 -0.000000829 -0.000001039 -0.000000011 11 6 0.000000575 0.000001106 -0.000000065 12 6 -0.000000309 0.000001603 -0.000000072 13 6 0.000000144 0.000001367 -0.000000033 14 6 0.000000375 0.000000608 0.000000081 15 6 -0.000000237 0.000000037 0.000000017 16 6 0.000000036 -0.000000679 -0.000000018 17 6 -0.000000509 -0.000001238 0.000000013 18 6 -0.000001100 -0.000000852 -0.000000103 19 6 -0.000001440 -0.000000529 -0.000000098 20 6 -0.000000906 0.000000303 -0.000000022 21 6 -0.000000037 0.000000569 -0.000000073 22 6 0.000000381 0.000000049 -0.000000029 23 6 0.000001035 -0.000000468 0.000000135 24 6 0.000000475 -0.000000391 0.000000091 25 6 0.000000190 -0.000000513 0.000000025 26 6 0.000000655 -0.000000710 0.000000054 27 6 0.000000377 -0.000000909 0.000000031 28 6 -0.000000317 -0.000000764 0.000000007 29 6 -0.000000769 -0.000000520 -0.000000069 30 6 -0.000000529 -0.000000402 -0.000000023 31 6 -0.000000607 -0.000000913 -0.000000084 32 1 0.000000934 0.000000832 0.000000062 33 1 -0.000000681 0.000001754 -0.000000095 34 1 0.000000513 -0.000000740 0.000000031 35 1 -0.000001537 -0.000001427 -0.000000052 36 1 -0.000000380 0.000000746 -0.000000032 37 1 0.000001524 -0.000000786 0.000000135 38 1 0.000001195 -0.000000786 0.000000119 39 1 0.000000718 -0.000001051 0.000000085 40 1 -0.000001318 -0.000000458 -0.000000088 41 1 -0.000000837 -0.000000198 -0.000000048 42 1 -0.000000311 0.000001551 -0.000000064 43 1 0.000000565 0.000001688 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001791 RMS 0.000000701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000034 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 76 134 DE= -6.37D-12 DEPred=-4.27D-11 R= 1.49D-01 Trust test= 1.49D-01 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00260 0.00336 0.00406 0.00701 0.00978 Eigenvalues --- 0.01338 0.01567 0.01634 0.01715 0.01819 Eigenvalues --- 0.01953 0.01971 0.02016 0.02035 0.02105 Eigenvalues --- 0.02134 0.02154 0.02170 0.02192 0.02204 Eigenvalues --- 0.02209 0.02232 0.02263 0.02326 0.02382 Eigenvalues --- 0.02481 0.02538 0.02589 0.02620 0.02942 Eigenvalues --- 0.03198 0.03871 0.04679 0.05136 0.05537 Eigenvalues --- 0.05795 0.05995 0.06537 0.06934 0.07470 Eigenvalues --- 0.07571 0.08079 0.09273 0.10954 0.12301 Eigenvalues --- 0.13107 0.14975 0.15741 0.15827 0.15910 Eigenvalues --- 0.15988 0.15998 0.16006 0.16018 0.16174 Eigenvalues --- 0.16491 0.17399 0.18952 0.20214 0.21154 Eigenvalues --- 0.22003 0.22577 0.22866 0.23060 0.23856 Eigenvalues --- 0.24060 0.24504 0.24775 0.24933 0.25011 Eigenvalues --- 0.25896 0.25931 0.26145 0.26860 0.28098 Eigenvalues --- 0.29296 0.29991 0.31040 0.31321 0.32742 Eigenvalues --- 0.33230 0.33534 0.34395 0.34744 0.34934 Eigenvalues --- 0.35057 0.35218 0.35291 0.35381 0.35419 Eigenvalues --- 0.35438 0.35513 0.35652 0.35852 0.36012 Eigenvalues --- 0.36066 0.36441 0.36812 0.40357 0.42286 Eigenvalues --- 0.42539 0.43490 0.44638 0.45854 0.46595 Eigenvalues --- 0.46823 0.47910 0.48219 0.49627 0.50321 Eigenvalues --- 0.50990 0.51425 0.52180 0.52911 0.54016 Eigenvalues --- 0.54282 0.56954 0.57812 0.58743 0.60413 Eigenvalues --- 0.64528 0.68055 1.28528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.44165257D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60233563D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 -0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 -0.00000 0.00000 -0.00000 -0.00000 2.95666 R22 2.78150 0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80237 0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 -0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 -0.00000 0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 0.00000 0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54469 -0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 -0.00000 0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 0.00000 0.00000 0.00000 0.00000 2.79109 R33 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 -0.00000 0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 -0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 -0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 0.00000 0.00000 0.00000 0.00000 1.55291 A2 1.86620 -0.00000 0.00000 -0.00000 -0.00000 1.86620 A3 1.79354 0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 -0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 -0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A12 1.92772 -0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 -0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90440 0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 -0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 0.00000 0.00000 0.00000 0.00000 2.01216 A23 2.00480 0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11733 0.00000 0.00000 -0.00000 -0.00000 2.11732 A25 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D96 3.13519 0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12396 0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 0.00000 -0.00000 -0.00000 -0.01126 D101 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 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 0.000014 0.000004 NO Predicted change in Energy=-7.237371D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675948 5.266863 7.282234 2 9 0 -1.112110 8.030615 3.892206 3 9 0 3.895924 9.709998 3.958758 4 8 0 3.114748 5.646232 4.846707 5 1 0 3.306542 5.419899 3.914989 6 7 0 5.274110 7.430738 0.934997 7 7 0 4.410501 6.014522 2.459430 8 7 0 4.980443 7.078952 3.073790 9 7 0 2.050512 7.512680 8.466841 10 7 0 -0.484145 9.387372 15.401923 11 6 0 4.610246 6.276181 1.179768 12 6 0 5.484048 7.909613 2.148434 13 6 0 4.949455 7.185149 4.522146 14 6 0 3.544678 6.939808 5.041684 15 6 0 2.434311 8.036711 4.932846 16 6 0 1.071788 7.565205 4.585910 17 6 0 0.122047 8.444061 4.215673 18 6 0 0.362444 9.864352 4.399292 19 6 0 1.650030 10.255205 4.347604 20 6 0 2.671528 9.404775 4.441683 21 6 0 3.085493 7.562561 6.293819 22 6 0 2.306301 6.890296 7.353247 23 6 0 1.026389 5.483215 8.854801 24 6 0 1.324874 6.728196 9.334690 25 6 0 0.937750 7.281968 10.646723 26 6 0 0.400403 6.469922 11.652749 27 6 0 0.030981 7.006643 12.875482 28 6 0 0.201123 8.375248 13.112436 29 6 0 0.743915 9.195427 12.117799 30 6 0 1.107998 8.648379 10.897406 31 6 0 -0.177900 8.935545 14.378862 32 1 0 4.264346 5.609172 0.403785 33 1 0 5.980247 8.834817 2.399909 34 1 0 0.846361 6.508845 4.649414 35 1 0 -0.458758 10.489145 4.744713 36 1 0 3.720700 8.340015 6.705880 37 1 0 0.459369 4.694682 9.327254 38 1 0 0.277600 5.404641 11.490605 39 1 0 -0.383017 6.371205 13.650059 40 1 0 0.876377 10.255201 12.304023 41 1 0 1.529281 9.276670 10.121822 42 1 0 5.323219 8.167803 4.797222 43 1 0 5.598900 6.417470 4.951387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186896 0.000000 3 F 5.976223 5.282534 0.000000 4 O 2.854096 4.945977 4.232361 0.000000 5 H 3.744409 5.132333 4.330615 0.977809 0.000000 6 N 7.610293 7.063196 4.029584 4.811318 4.098189 7 N 5.594302 6.051174 4.021108 2.741113 1.921186 8 N 5.649279 6.220504 2.980226 2.945630 2.502402 9 N 2.566571 5.585492 5.343835 4.209703 5.164949 10 N 9.358095 11.606409 12.257044 11.762684 12.730271 11 C 6.846088 6.571203 4.474833 4.009961 3.148697 12 C 6.916767 6.823832 3.006791 4.244661 3.749790 13 C 4.691882 6.152577 2.793240 2.416558 2.486747 14 C 3.363177 4.919028 2.995005 1.377024 1.906902 15 C 3.710365 3.695953 2.425912 2.486927 2.940157 16 C 3.594100 2.338214 3.601277 2.814988 3.169636 17 C 4.681132 1.341161 3.988828 4.145155 4.401928 18 C 5.583329 2.407081 3.564180 5.056471 5.353076 19 C 5.787598 3.575697 2.343607 4.861804 5.129461 20 C 5.116857 4.062777 1.351119 3.806196 4.069383 21 C 2.869497 4.858672 3.274263 2.401521 3.209158 22 C 1.742964 4.996466 4.690435 2.912735 3.870939 23 C 1.715139 5.974092 7.076098 4.522459 5.441034 24 C 2.543879 6.103755 6.663489 4.951392 5.917078 25 C 3.990660 7.098303 7.705517 6.407428 7.375277 26 C 4.709115 8.059125 9.050649 7.373489 8.331934 27 C 6.084174 9.113420 10.087313 8.707558 9.671478 28 C 6.769669 9.319657 9.961071 9.179271 10.147450 29 C 6.299602 8.512461 8.761843 8.431276 9.386573 30 C 4.982638 7.374506 7.552775 7.046339 8.000677 31 C 8.201104 10.567006 11.214919 10.607691 11.575567 32 H 7.357313 6.851186 5.439700 4.589390 3.644416 33 H 7.422559 7.292134 2.745970 4.936089 4.594108 34 H 3.026959 2.593214 4.474843 2.434873 2.788848 35 H 6.186131 2.682910 4.493112 6.019481 6.368923 36 H 3.735969 5.600763 3.074774 3.328689 4.060502 37 H 2.447358 6.567933 8.110737 5.294506 6.158323 38 H 4.436749 8.158597 9.399845 7.228358 8.158718 39 H 6.782927 9.924763 11.107574 9.500472 10.454158 40 H 7.123285 8.925331 8.891477 9.047898 9.983073 41 H 4.915621 6.880241 6.616051 6.597016 7.520513 42 H 5.281413 6.500103 2.262423 3.352329 3.520837 43 H 4.705986 6.982962 3.837470 2.603224 2.706322 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193106 6.625935 6.152854 0.000000 10 N 15.693243 14.242254 13.681132 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821930 15.424072 12 C 1.321297 2.200134 1.341604 7.202013 14.610204 13 C 3.610174 2.432208 1.452574 4.906299 12.358937 14 C 4.482949 2.876428 2.439957 3.780531 11.382290 15 C 4.941099 3.756642 3.294872 3.593193 10.951860 16 C 5.568371 4.251298 4.219067 4.002785 11.078238 17 C 6.191398 5.232388 5.174111 4.760134 11.242308 18 C 6.484465 5.913630 5.553497 4.992484 11.045457 19 C 5.723413 5.400814 4.775232 4.964871 11.291847 20 C 4.792400 4.295016 3.551291 4.490833 11.405500 21 C 5.790026 4.342189 3.767399 2.407426 9.951372 22 C 7.091820 5.398526 5.049790 1.301108 8.877114 23 C 9.195612 7.255017 7.183384 2.306094 7.771033 24 C 9.308323 7.569651 7.258449 1.376635 6.866956 25 C 10.636906 8.983216 8.586844 2.458322 5.391330 26 C 11.812976 10.040188 9.744035 3.736336 4.832209 27 C 13.047814 11.342779 10.980691 4.875520 3.509434 28 C 13.225631 11.695231 11.193600 5.074033 2.595330 29 C 12.193927 10.809537 10.208904 4.227094 3.511474 30 C 10.866864 9.436269 8.869493 2.843553 4.834429 31 C 14.585142 13.101857 12.564239 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575388 16.179218 33 H 2.148496 3.228266 2.129973 7.348369 14.530865 34 H 5.852499 4.212302 4.460745 4.126792 11.210379 35 H 7.532169 6.996746 6.633725 5.386095 10.714041 36 H 6.045078 4.890407 4.045900 2.564176 9.715906 37 H 10.054736 8.032461 8.076550 3.348605 7.733897 38 H 11.852892 9.950625 9.785848 4.090255 5.633898 39 H 13.957024 12.179295 11.879607 5.838731 3.489487 40 H 12.512889 11.286691 10.589103 4.860451 3.493012 41 H 10.091034 8.812223 8.149554 2.474329 5.652045 42 H 3.932233 3.306802 2.067198 4.960434 12.152058 43 H 4.154948 2.790073 2.084566 5.113606 12.451404 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060817 3.615602 1.517732 0.000000 15 C 4.681853 4.131586 2.686965 1.564595 0.000000 16 C 5.077801 5.052518 3.896768 2.591145 1.482953 17 C 5.836124 5.771496 4.998264 3.828769 2.454961 18 C 6.425272 5.926061 5.313557 4.369466 2.813820 19 C 5.884785 5.003783 4.510201 3.881146 2.424731 20 C 4.918008 3.924891 3.181534 2.682993 1.472790 21 C 5.489368 4.801846 2.599157 1.471908 1.581489 22 C 6.617940 6.182812 3.884370 2.622851 2.681231 23 C 8.507582 8.410321 6.087604 4.796176 4.887159 24 C 8.803450 8.386700 6.042100 4.837582 4.724330 25 C 10.204021 9.658347 7.322130 6.191090 5.954639 26 C 11.289093 10.874197 8.488281 7.335763 7.193657 27 C 12.581453 12.067347 9.695436 8.585972 8.361968 28 C 12.893215 12.179304 9.887167 8.853072 8.485719 29 C 11.962902 11.113524 8.911886 7.937473 7.471520 30 C 10.598375 9.810204 7.585629 6.568569 6.140784 31 C 14.290369 13.516419 11.247600 10.248095 9.841686 32 H 1.080138 3.134247 4.462508 4.878384 5.454757 33 H 3.148375 1.079562 2.878858 4.062269 4.430169 34 H 5.124393 5.452082 4.160404 2.760529 2.221777 35 H 7.493510 6.979370 6.341505 5.358496 3.797324 36 H 5.965619 4.905605 2.759030 2.181997 2.211434 37 H 9.279679 9.333737 7.032237 5.738103 5.863479 38 H 11.218055 10.984450 8.576471 7.390474 7.388058 39 H 13.433163 13.002943 10.602668 9.479146 9.311340 40 H 12.390457 11.395982 9.304450 8.417435 7.853859 41 H 9.922479 9.004662 6.886829 5.943950 5.411289 42 H 4.143976 2.666197 1.086726 2.175073 2.895060 43 H 3.901603 3.177456 1.093325 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332495 0.000000 21 C 2.640448 3.725284 4.037632 3.619205 2.644906 22 C 3.104462 4.126684 4.620546 4.559298 3.864350 23 C 4.749755 5.577271 6.283848 6.593606 6.128681 24 C 4.828618 5.531303 5.926204 6.116906 5.737514 25 C 6.068908 6.585911 6.784547 7.001884 6.783422 26 C 7.182661 7.699662 8.008510 8.321963 8.109922 27 C 8.373308 8.778767 8.951099 9.268181 9.157101 28 C 8.609058 8.897381 8.840947 9.080520 9.074403 29 C 7.713266 7.962089 7.756825 7.894308 7.917214 30 C 6.403871 6.757174 6.652814 6.765767 6.685292 31 C 9.967019 10.179486 10.037254 10.281487 10.348283 32 H 5.613257 6.302835 7.021074 6.631288 5.766133 33 H 5.521184 6.145583 6.051213 4.955986 3.929543 34 H 1.082010 2.111355 3.399436 3.843460 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377472 4.349924 3.676560 2.713128 37 H 5.576316 6.348219 7.142807 7.558704 7.137746 38 H 7.278295 7.885867 8.377526 8.742654 8.450991 39 H 9.257478 9.672614 9.916374 10.283696 10.164988 40 H 8.175790 8.322899 7.931057 7.993944 8.109388 41 H 5.812464 6.128306 5.869772 5.857790 5.795267 42 H 4.299121 5.240869 5.257939 4.248732 2.947537 43 H 4.684614 5.885938 6.293352 5.539525 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092757 4.721745 3.032155 2.508934 1.400089 27 C 7.277182 5.973751 4.413338 3.780066 2.421859 28 C 7.448059 6.309129 5.212713 4.271646 2.796001 29 C 6.485983 5.518662 4.950501 3.764364 2.421356 30 C 5.126646 4.133745 3.767912 2.485200 1.399609 31 C 8.826253 7.727456 6.624511 5.707398 4.231768 32 H 6.316481 7.332820 9.050962 9.468568 10.898727 33 H 5.016051 6.466420 8.799976 8.614031 9.790201 34 H 2.971211 3.096392 4.332390 4.714753 6.047626 35 H 4.850396 5.234665 6.645135 6.196286 6.860753 36 H 1.085227 2.126334 4.476437 3.904943 4.939080 37 H 4.931834 3.482611 1.080050 2.210053 2.943449 38 H 6.288677 4.841542 2.741226 2.737983 2.161548 39 H 8.219742 6.866712 5.076362 4.654755 3.404988 40 H 6.946442 6.154466 5.889948 4.632262 3.404487 41 H 4.473653 3.736783 4.030949 2.675085 2.145756 42 H 2.759264 4.155368 6.491049 6.216739 7.364353 43 H 3.070924 4.102890 6.084187 6.130024 7.410163 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925189 13.244529 13.626106 12.746481 11.371693 33 H 11.060851 12.184975 12.180628 11.044754 9.796990 34 H 7.017627 8.281355 8.690370 7.937568 6.609346 35 H 8.038237 8.858728 8.655795 7.581723 6.610505 36 H 6.244448 7.311354 7.309762 6.235530 4.948757 37 H 2.926240 4.256595 5.285911 5.303283 4.303233 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871143 40 H 3.870277 3.405054 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609016 9.726991 9.768402 8.695797 7.430430 43 H 8.481472 9.702584 9.978558 9.090950 7.778194 31 32 33 34 35 31 C 0.000000 32 H 15.036659 0.000000 33 H 13.469530 4.163366 0.000000 34 H 10.079689 5.524256 6.068542 0.000000 35 H 9.762652 8.060119 7.049517 4.189893 0.000000 36 H 8.627189 6.889809 4.887920 3.980460 5.092426 37 H 6.626445 9.743841 9.777981 5.032210 7.444356 38 H 4.584407 11.783614 11.266189 6.953031 8.479472 39 H 2.673774 14.058537 13.157750 9.085258 9.811643 40 H 2.675435 13.216641 11.232027 8.522272 7.679875 41 H 4.599264 10.741106 8.923803 6.170452 5.859666 42 H 11.075178 5.193274 2.573655 4.776636 6.230783 43 H 11.339727 4.807813 3.535396 4.763000 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585207 2.284112 0.000000 39 H 8.302911 4.712429 2.456400 0.000000 40 H 6.564854 6.320951 4.954605 4.299223 0.000000 41 H 4.165128 4.771862 4.293353 4.954500 2.479074 42 H 2.498140 7.499386 8.825798 10.684644 8.971271 43 H 3.209683 6.966419 8.491374 10.557101 9.544195 41 42 43 41 H 0.000000 42 H 6.631358 0.000000 43 H 7.174275 1.778603 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): 0.3240875 0.0641934 0.0618321 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 2862.2131815598 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 = 2862.1790893443 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000020 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1949. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2626 2495. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1949. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3173 1117. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001188 -0.000000288 0.000000100 2 9 -0.000000220 -0.000001795 0.000000067 3 9 -0.000001133 0.000000782 -0.000000047 4 8 0.000000945 0.000000432 0.000000073 5 1 0.000001081 0.000000470 0.000000063 6 7 -0.000000034 0.000001459 -0.000000207 7 7 0.000000908 0.000001040 0.000000085 8 7 0.000000214 0.000001195 -0.000000088 9 7 0.000000063 0.000000004 -0.000000072 10 7 -0.000000838 -0.000001021 -0.000000059 11 6 0.000000579 0.000000992 0.000000166 12 6 -0.000000310 0.000001493 0.000000124 13 6 0.000000179 0.000001318 -0.000000097 14 6 0.000000400 0.000000637 -0.000000012 15 6 -0.000000277 0.000000064 -0.000000057 16 6 -0.000000118 -0.000000585 -0.000000035 17 6 -0.000000403 -0.000000988 -0.000000028 18 6 -0.000001327 -0.000001263 -0.000000003 19 6 -0.000001409 -0.000000151 -0.000000097 20 6 -0.000000870 0.000000050 -0.000000142 21 6 -0.000000014 0.000000397 0.000000024 22 6 0.000000369 0.000000113 0.000000170 23 6 0.000001129 -0.000000593 0.000000040 24 6 0.000000518 -0.000000254 -0.000000059 25 6 0.000000204 -0.000000447 0.000000032 26 6 0.000000552 -0.000000759 0.000000141 27 6 0.000000324 -0.000000716 0.000000079 28 6 -0.000000350 -0.000000774 0.000000017 29 6 -0.000000793 -0.000000595 0.000000099 30 6 -0.000000441 -0.000000353 -0.000000018 31 6 -0.000000563 -0.000000990 -0.000000132 32 1 0.000000946 0.000000830 0.000000026 33 1 -0.000000684 0.000001830 -0.000000105 34 1 0.000000526 -0.000000794 0.000000078 35 1 -0.000001454 -0.000001439 -0.000000098 36 1 -0.000000404 0.000000820 -0.000000057 37 1 0.000001508 -0.000000797 0.000000134 38 1 0.000001142 -0.000000811 0.000000074 39 1 0.000000665 -0.000001032 0.000000023 40 1 -0.000001263 -0.000000481 -0.000000088 41 1 -0.000000770 -0.000000217 -0.000000062 42 1 -0.000000323 0.000001528 -0.000000056 43 1 0.000000561 0.000001688 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001830 RMS 0.000000702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000076 Search for a local minimum. Step number 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 76 135 DE= -1.50D-11 DEPred=-7.24D-12 R= 2.07D+00 Trust test= 2.07D+00 RLast= 5.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00203 0.00325 0.00405 0.00676 0.00998 Eigenvalues --- 0.01327 0.01567 0.01619 0.01719 0.01819 Eigenvalues --- 0.01955 0.01972 0.02009 0.02038 0.02104 Eigenvalues --- 0.02134 0.02154 0.02171 0.02199 0.02206 Eigenvalues --- 0.02209 0.02232 0.02264 0.02325 0.02382 Eigenvalues --- 0.02490 0.02539 0.02592 0.02619 0.02972 Eigenvalues --- 0.03147 0.03824 0.04750 0.05193 0.05526 Eigenvalues --- 0.05795 0.06001 0.06538 0.06945 0.07481 Eigenvalues --- 0.07582 0.08081 0.09274 0.11002 0.12282 Eigenvalues --- 0.13109 0.15029 0.15750 0.15825 0.15909 Eigenvalues --- 0.15991 0.15998 0.16006 0.16017 0.16179 Eigenvalues --- 0.16514 0.17412 0.19124 0.20252 0.21157 Eigenvalues --- 0.22002 0.22577 0.22866 0.23061 0.23857 Eigenvalues --- 0.24061 0.24518 0.24828 0.24956 0.25011 Eigenvalues --- 0.25896 0.25958 0.26183 0.26856 0.28095 Eigenvalues --- 0.29372 0.30004 0.31037 0.31320 0.32790 Eigenvalues --- 0.33250 0.33557 0.34394 0.34744 0.34952 Eigenvalues --- 0.35086 0.35222 0.35292 0.35397 0.35419 Eigenvalues --- 0.35452 0.35512 0.35672 0.35851 0.36016 Eigenvalues --- 0.36083 0.36451 0.36821 0.40471 0.42350 Eigenvalues --- 0.42538 0.43583 0.44623 0.45855 0.46596 Eigenvalues --- 0.46894 0.47925 0.48218 0.49792 0.50337 Eigenvalues --- 0.51006 0.51668 0.52173 0.52926 0.54104 Eigenvalues --- 0.54264 0.56995 0.57809 0.58760 0.60461 Eigenvalues --- 0.64540 0.68129 1.28529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.38412978D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02649348D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29373 R2 3.24114 -0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 -0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 -0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 0.00000 0.00000 -0.00000 -0.00000 2.80237 R24 2.78317 -0.00000 0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 -0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 -0.00000 0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 -0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54470 R30 2.05629 -0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 -0.00000 0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 -0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 -0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 -0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86620 -0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 -0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 0.00000 0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 -0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 -0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A11 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 -0.00000 0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90441 0.00000 0.00000 -0.00000 -0.00000 1.90440 A18 1.95828 -0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A20 1.90840 -0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01216 -0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 -0.00000 0.00000 -0.00000 -0.00000 2.00480 A24 2.11732 -0.00000 0.00000 0.00000 0.00000 2.11733 A25 2.10779 0.00000 0.00000 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2.19223 0.00000 0.00000 0.00000 0.00000 2.19223 A45 2.03031 -0.00000 0.00000 0.00000 0.00000 2.03031 A46 2.13710 -0.00000 0.00000 -0.00001 -0.00001 2.13710 A47 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A48 1.94176 0.00000 0.00000 0.00000 0.00000 1.94176 A49 1.99250 0.00000 0.00000 0.00000 0.00000 1.99250 A50 2.19631 0.00000 0.00000 -0.00000 -0.00000 2.19631 A51 2.09429 -0.00000 0.00000 0.00000 0.00000 2.09429 A52 1.93264 -0.00000 0.00000 0.00000 0.00000 1.93264 A53 2.10343 0.00000 0.00000 -0.00000 -0.00000 2.10343 A54 2.24705 0.00000 0.00000 0.00000 0.00000 2.24705 A55 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99621 A56 2.07704 -0.00000 0.00000 -0.00000 -0.00000 2.07704 A57 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A58 2.11982 0.00000 0.00000 0.00000 0.00000 2.11982 A59 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A60 2.07627 -0.00000 0.00000 -0.00000 -0.00000 2.07627 A61 2.10805 -0.00000 0.00000 0.00000 0.00000 2.10805 A62 2.10103 -0.00000 0.00000 0.00000 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1.21135 D23 2.26706 -0.00000 0.00000 -0.00004 -0.00004 2.26703 D24 0.11827 -0.00000 0.00000 -0.00004 -0.00004 0.11823 D25 -1.95585 -0.00000 0.00000 -0.00004 -0.00004 -1.95589 D26 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D27 -3.13383 -0.00000 0.00000 -0.00001 -0.00001 -3.13384 D28 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D29 -3.13413 0.00000 0.00000 0.00001 0.00001 -3.13413 D30 1.16500 0.00000 0.00000 -0.00000 -0.00000 1.16500 D31 -1.33826 0.00000 0.00000 -0.00000 -0.00000 -1.33827 D32 -2.64306 0.00000 0.00000 -0.00001 -0.00001 -2.64307 D33 -3.01131 -0.00000 0.00000 -0.00000 -0.00000 -3.01131 D34 0.76861 -0.00000 0.00000 -0.00000 -0.00000 0.76861 D35 -0.53618 -0.00000 0.00000 -0.00000 -0.00000 -0.53619 D36 -0.91170 -0.00000 0.00000 -0.00000 -0.00000 -0.91170 D37 2.86822 -0.00000 0.00000 -0.00000 -0.00000 2.86822 D38 1.56342 0.00000 0.00000 -0.00000 -0.00000 1.56342 D39 -0.03816 0.00000 0.00000 0.00001 0.00001 -0.03816 D40 -2.58610 0.00000 0.00000 -0.00000 -0.00000 -2.58610 D41 2.45221 0.00000 0.00000 0.00001 0.00001 2.45221 D42 -0.09573 0.00000 0.00000 -0.00000 -0.00000 -0.09573 D43 0.07595 -0.00000 0.00000 -0.00001 -0.00001 0.07594 D44 2.66617 0.00000 0.00000 0.00000 0.00000 2.66618 D45 -2.38828 -0.00000 0.00000 -0.00001 -0.00001 -2.38828 D46 0.20195 -0.00000 0.00000 0.00001 0.00001 0.20196 D47 -2.91367 -0.00000 0.00000 -0.00001 -0.00001 -2.91368 D48 0.24498 0.00000 0.00000 -0.00000 -0.00000 0.24498 D49 -0.29316 -0.00000 0.00000 0.00000 0.00000 -0.29316 D50 2.86549 0.00000 0.00000 0.00001 0.00001 2.86550 D51 2.25700 -0.00000 0.00000 -0.00000 -0.00000 2.25700 D52 -0.86753 -0.00000 0.00000 0.00000 0.00000 -0.86753 D53 0.09158 -0.00000 0.00000 -0.00000 -0.00000 0.09158 D54 3.10549 0.00000 0.00000 0.00000 0.00000 3.10550 D55 -2.48192 -0.00000 0.00000 -0.00001 -0.00001 -2.48193 D56 0.53199 0.00000 0.00000 -0.00000 -0.00000 0.53199 D57 1.25762 -0.00000 0.00000 -0.00001 -0.00001 1.25761 D58 -2.01166 0.00000 0.00000 0.00000 0.00000 -2.01165 D59 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0.00000 0.00003 0.00003 1.24518 D78 -1.91113 0.00000 0.00000 0.00004 0.00004 -1.91109 D79 -2.69729 -0.00000 0.00000 0.00002 0.00002 -2.69727 D80 0.42961 -0.00000 0.00000 0.00003 0.00003 0.42964 D81 0.00920 0.00000 0.00000 -0.00001 -0.00001 0.00920 D82 3.13985 -0.00000 0.00000 -0.00001 -0.00001 3.13985 D83 -3.12008 0.00000 0.00000 -0.00001 -0.00001 -3.12008 D84 0.01057 -0.00000 0.00000 -0.00001 -0.00001 0.01057 D85 -2.95256 -0.00000 0.00000 -0.00008 -0.00008 -2.95263 D86 0.18976 -0.00000 0.00000 -0.00007 -0.00007 0.18969 D87 0.20043 -0.00000 0.00000 -0.00007 -0.00007 0.20036 D88 -2.94044 -0.00000 0.00000 -0.00007 -0.00007 -2.94051 D89 -3.13180 0.00000 0.00000 0.00000 0.00000 -3.13180 D90 0.02285 0.00000 0.00000 -0.00000 -0.00000 0.02285 D91 0.00907 0.00000 0.00000 -0.00000 -0.00000 0.00907 D92 -3.11946 -0.00000 0.00000 -0.00001 -0.00001 -3.11946 D93 3.13372 -0.00000 0.00000 -0.00000 -0.00000 3.13372 D94 -0.00710 -0.00000 0.00000 -0.00000 -0.00000 -0.00710 D95 -0.00717 0.00000 0.00000 0.00000 0.00000 -0.00717 D96 3.13519 -0.00000 0.00000 0.00000 0.00000 3.13520 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12396 0.00000 0.00000 0.00001 0.00001 3.12397 D100 -0.01126 0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13370 0.00000 0.00000 0.00000 0.00000 3.13371 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-5.824820D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.676033 5.266829 7.282257 2 9 0 -1.112117 8.030612 3.892307 3 9 0 3.895921 9.710008 3.958777 4 8 0 3.114768 5.646228 4.846699 5 1 0 3.306567 5.419890 3.914983 6 7 0 5.274033 7.430762 0.934963 7 7 0 4.410515 6.014508 2.459414 8 7 0 4.980433 7.078957 3.073763 9 7 0 2.050544 7.512666 8.466843 10 7 0 -0.484241 9.387417 15.401861 11 6 0 4.610218 6.276179 1.179748 12 6 0 5.483985 7.909639 2.148397 13 6 0 4.949467 7.185150 4.522118 14 6 0 3.544698 6.939804 5.041678 15 6 0 2.434327 8.036706 4.932864 16 6 0 1.071799 7.565199 4.585955 17 6 0 0.122048 8.444057 4.215746 18 6 0 0.362447 9.864346 4.399370 19 6 0 1.650031 10.255207 4.347659 20 6 0 2.671531 9.404774 4.441712 21 6 0 3.085535 7.562546 6.293825 22 6 0 2.306355 6.890275 7.353258 23 6 0 1.026459 5.483186 8.854816 24 6 0 1.324913 6.728180 9.334694 25 6 0 0.937762 7.281962 10.646714 26 6 0 0.400337 6.469938 11.652716 27 6 0 0.030888 7.006672 12.875436 28 6 0 0.201081 8.375268 13.112402 29 6 0 0.743951 9.195425 12.117789 30 6 0 1.108059 8.648365 10.897410 31 6 0 -0.177972 8.935578 14.378813 32 1 0 4.264324 5.609159 0.403770 33 1 0 5.980157 8.834860 2.399863 34 1 0 0.846374 6.508839 4.649460 35 1 0 -0.458751 10.489135 4.744809 36 1 0 3.720744 8.340002 6.705879 37 1 0 0.459454 4.694645 9.327274 38 1 0 0.277487 5.404664 11.490563 39 1 0 -0.383173 6.371250 13.649993 40 1 0 0.876452 10.255194 12.304022 41 1 0 1.529401 9.276641 10.121844 42 1 0 5.323233 8.167803 4.797193 43 1 0 5.598921 6.417470 4.951345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186911 0.000000 3 F 5.976225 5.282540 0.000000 4 O 2.854093 4.945978 4.232364 0.000000 5 H 3.744409 5.132362 4.330631 0.977809 0.000000 6 N 7.610280 7.063188 4.029592 4.811306 4.098177 7 N 5.594304 6.051225 4.021146 2.741117 1.921186 8 N 5.649274 6.220516 2.980242 2.945627 2.502395 9 N 2.566571 5.585434 5.343817 4.209703 5.164952 10 N 9.358098 11.606248 12.257001 11.762687 12.730273 11 C 6.846083 6.571235 4.474864 4.009955 3.148690 12 C 6.916753 6.823813 3.006784 4.244650 3.749777 13 C 4.691875 6.152582 2.793245 2.416558 2.486740 14 C 3.363176 4.919028 2.995006 1.377024 1.906904 15 C 3.710375 3.695952 2.425910 2.486927 2.940171 16 C 3.594114 2.338214 3.601281 2.814988 3.169659 17 C 4.681148 1.341161 3.988832 4.145156 4.401954 18 C 5.583343 2.407080 3.564180 5.056470 5.353098 19 C 5.787614 3.575700 2.343607 4.861809 5.129484 20 C 5.116865 4.062777 1.351120 3.806198 4.069400 21 C 2.869496 4.858668 3.274258 2.401520 3.209161 22 C 1.742964 4.996449 4.690428 2.912734 3.870941 23 C 1.715138 5.974060 7.076089 4.522457 5.441034 24 C 2.543880 6.103689 6.663472 4.951393 5.917080 25 C 3.990661 7.098204 7.705492 6.407430 7.375279 26 C 4.709117 8.058981 9.050627 7.373500 8.331943 27 C 6.084177 9.113261 10.087284 8.707568 9.671487 28 C 6.769672 9.319519 9.961035 9.179274 10.147453 29 C 6.299605 8.512364 8.761803 8.431271 9.386570 30 C 4.982641 7.374433 7.552740 7.046333 8.000672 31 C 8.201108 10.566855 11.214879 10.607694 11.575569 32 H 7.357311 6.851236 5.439738 4.589387 3.644413 33 H 7.422541 7.292088 2.745931 4.936075 4.594094 34 H 3.026970 2.593214 4.474848 2.434874 2.788873 35 H 6.186148 2.682906 4.493111 6.019482 6.368945 36 H 3.735967 5.600755 3.074764 3.328689 4.060504 37 H 2.447356 6.567905 8.110729 5.294502 6.158321 38 H 4.436752 8.158438 9.399832 7.228378 8.158735 39 H 6.782929 9.924579 11.107547 9.500486 10.454170 40 H 7.123288 8.925252 8.891430 9.047888 9.983065 41 H 4.915622 6.880213 6.616012 6.597002 7.520502 42 H 5.281407 6.500106 2.262423 3.352329 3.520833 43 H 4.705972 6.982966 3.837474 2.603225 2.706307 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193095 6.625945 6.152858 0.000000 10 N 15.693227 14.242265 13.681143 7.618025 0.000000 11 C 1.354117 1.321324 2.090168 7.821930 15.424067 12 C 1.321297 2.200134 1.341603 7.202004 14.610198 13 C 3.610174 2.432205 1.452574 4.906309 12.358963 14 C 4.482940 2.876439 2.439957 3.780532 11.382292 15 C 4.941085 3.756669 3.294874 3.593176 10.951820 16 C 5.568357 4.251335 4.219073 4.002748 11.078157 17 C 6.191386 5.232433 5.174121 4.760085 11.242184 18 C 6.484453 5.913674 5.553505 4.992435 11.045323 19 C 5.723406 5.400858 4.775244 4.964839 11.291748 20 C 4.792394 4.295053 3.551301 4.490810 11.405440 21 C 5.790017 4.342200 3.767399 2.407426 9.951371 22 C 7.091809 5.398534 5.049790 1.301107 8.877114 23 C 9.195598 7.255020 7.183382 2.306093 7.771038 24 C 9.308311 7.569659 7.258452 1.376635 6.866958 25 C 10.636894 8.983226 8.586850 2.458322 5.391332 26 C 11.812973 10.040207 9.744056 3.736342 4.832210 27 C 13.047809 11.342797 10.980711 4.875524 3.509435 28 C 13.225618 11.695242 11.193610 5.074033 2.595330 29 C 12.193904 10.809540 10.208900 4.227088 3.511473 30 C 10.866842 9.436270 8.869485 2.843545 4.834429 31 C 14.585128 13.101868 12.564249 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575389 16.179211 33 H 2.148496 3.228267 2.129973 7.348354 14.530854 34 H 5.852487 4.212336 4.460751 4.126755 11.210302 35 H 7.532157 6.996790 6.633734 5.386043 10.713879 36 H 6.045073 4.890417 4.045902 2.564185 9.715919 37 H 10.054720 8.032461 8.076546 3.348605 7.733905 38 H 11.852901 9.950653 9.785882 4.090268 5.633898 39 H 13.957025 12.179317 11.879636 5.838737 3.489488 40 H 12.512859 11.286688 10.589090 4.860442 3.493012 41 H 10.091002 8.812217 8.149533 2.474313 5.652045 42 H 3.932235 3.306803 2.067199 4.960446 12.152086 43 H 4.154954 2.790055 2.084564 5.113624 12.451455 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480339 2.538730 0.000000 14 C 4.060817 3.615590 1.517732 0.000000 15 C 4.681863 4.131564 2.686966 1.564596 0.000000 16 C 5.077818 5.052496 3.896771 2.591145 1.482953 17 C 5.836150 5.771473 4.998268 3.828769 2.454960 18 C 6.425299 5.926037 5.313559 4.369466 2.813818 19 C 5.884814 5.003763 4.510207 3.881150 2.424734 20 C 4.918031 3.924873 3.181539 2.682995 1.472789 21 C 5.489370 4.801835 2.599156 1.471907 1.581491 22 C 6.617940 6.182800 3.884372 2.622851 2.681229 23 C 8.507576 8.410308 6.087606 4.796174 4.887153 24 C 8.803447 8.386691 6.042110 4.837584 4.724314 25 C 10.204018 9.658340 7.322146 6.191092 5.954614 26 C 11.289097 10.874204 8.488317 7.335776 7.193628 27 C 12.581455 12.067352 9.695472 8.585983 8.361934 28 C 12.893211 12.179298 9.887189 8.853074 8.485685 29 C 11.962892 11.113504 8.911890 7.937466 7.471489 30 C 10.598365 9.810182 7.585628 6.568560 6.140759 31 C 14.290364 13.516412 11.247625 10.248097 9.841648 32 H 1.080138 3.134247 4.462506 4.878388 5.454775 33 H 3.148375 1.079563 2.878860 4.062251 4.430130 34 H 5.124408 5.452064 4.160407 2.760529 2.221777 35 H 7.493538 6.979346 6.341508 5.358497 3.797324 36 H 5.965623 4.905597 2.759031 2.181998 2.211434 37 H 9.279670 9.333723 7.032236 5.738101 5.863474 38 H 11.218066 10.984471 8.576523 7.390497 7.388032 39 H 13.433168 13.002957 10.602715 9.479162 9.311304 40 H 12.390442 11.395952 9.304442 8.417422 7.853829 41 H 9.922464 9.004626 6.886807 5.943931 5.411270 42 H 4.143977 2.666198 1.086726 2.175073 2.895060 43 H 3.901595 3.177467 1.093325 2.121515 3.554845 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413311 1.452147 0.000000 19 C 2.761754 2.373268 1.346595 0.000000 20 C 2.442127 2.733844 2.354754 1.332496 0.000000 21 C 2.640447 3.725282 4.037630 3.619207 2.644906 22 C 3.104451 4.126671 4.620534 4.559294 3.864344 23 C 4.749738 5.577248 6.283827 6.593596 6.128671 24 C 4.828580 5.531252 5.926154 6.116874 5.737491 25 C 6.068854 6.585834 6.784468 7.001829 6.783387 26 C 7.182588 7.699553 8.008400 8.321891 8.109880 27 C 8.373228 8.778646 8.950974 9.268095 9.157051 28 C 8.608987 8.897273 8.840833 9.080438 9.074352 29 C 7.713213 7.962010 7.756739 7.894242 7.917168 30 C 6.403829 6.757114 6.652749 6.765716 6.685255 31 C 9.966942 10.179369 10.037129 10.281395 10.348227 32 H 5.613286 6.302877 7.021117 6.631331 5.766165 33 H 5.521143 6.145535 6.051160 4.955934 3.929498 34 H 1.082010 2.111356 3.399435 3.843465 3.429402 35 H 3.304121 2.190794 1.088143 2.158567 3.326615 36 H 3.480131 4.377466 4.349916 3.676557 2.713124 37 H 5.576303 6.348200 7.142791 7.558697 7.137739 38 H 7.278218 7.885749 8.377411 8.742582 8.450954 39 H 9.257388 9.672476 9.916234 10.283602 10.164936 40 H 8.175744 8.322833 7.930983 7.993882 8.109343 41 H 5.812443 6.128281 5.869743 5.857761 5.795237 42 H 4.299122 5.240871 5.257939 4.248736 2.947540 43 H 4.684616 5.885940 6.293353 5.539530 4.213469 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888728 2.423368 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540544 1.475791 0.000000 26 C 6.092765 4.721750 3.032153 2.508935 1.400089 27 C 7.277188 5.973755 4.413338 3.780068 2.421860 28 C 7.448059 6.309130 5.212717 4.271648 2.796003 29 C 6.485975 5.518658 4.950508 3.764364 2.421356 30 C 5.126637 4.133740 3.767918 2.485200 1.399609 31 C 8.826252 7.727456 6.624516 5.707400 4.231769 32 H 6.316487 7.332822 9.050957 9.468566 10.898724 33 H 5.016031 6.466402 8.799959 8.614016 9.790189 34 H 2.971208 3.096379 4.332369 4.714714 6.047572 35 H 4.850395 5.234654 6.645114 6.196231 6.860663 36 H 1.085227 2.126336 4.476438 3.904951 4.939091 37 H 4.931832 3.482610 1.080050 2.210054 2.943453 38 H 6.288694 4.841553 2.741220 2.737986 2.161549 39 H 8.219752 6.866718 5.076361 4.654757 3.404989 40 H 6.946428 6.154459 5.889956 4.632262 3.404487 41 H 4.473634 3.736772 4.030956 2.675084 2.145755 42 H 2.759264 4.155370 6.491051 6.216751 7.364371 43 H 3.070922 4.102892 6.084191 6.130043 7.410194 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411825 2.787120 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925189 13.244526 13.626101 12.746473 11.371687 33 H 11.060856 12.184979 12.180617 11.044726 9.796960 34 H 7.017553 8.281276 8.690302 7.937517 6.609306 35 H 8.038106 8.858577 8.655658 7.581623 6.610433 36 H 6.244472 7.311377 7.309774 6.235529 4.948751 37 H 2.926234 4.256594 5.285918 5.303295 4.303245 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155561 3.404999 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390565 3.870474 3.394163 2.146469 1.083403 42 H 8.609056 9.727032 9.768428 8.695802 7.430429 43 H 8.481533 9.702647 9.978602 9.090968 7.778201 31 32 33 34 35 31 C 0.000000 32 H 15.036652 0.000000 33 H 13.469520 4.163366 0.000000 34 H 10.079616 5.524282 6.068508 0.000000 35 H 9.762500 8.060163 7.049463 4.189892 0.000000 36 H 8.627202 6.889816 4.887904 3.980455 5.092421 37 H 6.626453 9.743834 9.777963 5.032191 7.444340 38 H 4.584407 11.783619 11.266212 6.952951 8.479333 39 H 2.673774 14.058536 13.157765 9.085169 9.811472 40 H 2.675435 13.216630 11.231987 8.522229 7.679791 41 H 4.599265 10.741098 8.923754 6.170432 5.859641 42 H 11.075206 5.193276 2.573657 4.776637 6.230784 43 H 11.339776 4.807801 3.535418 4.763002 7.301815 36 37 38 39 40 36 H 0.000000 37 H 5.549446 0.000000 38 H 6.585243 2.284089 0.000000 39 H 8.302941 4.712422 2.456399 0.000000 40 H 6.564843 6.320966 4.954605 4.299222 0.000000 41 H 4.165104 4.771877 4.293353 4.954500 2.479074 42 H 2.498141 7.499387 8.825854 10.684696 8.971262 43 H 3.209683 6.966419 8.491455 10.557180 9.544197 41 42 43 41 H 0.000000 42 H 6.631334 0.000000 43 H 7.174253 1.778604 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): 0.3240891 0.0641937 0.0618322 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 2862.2147275802 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 = 2862.1806353453 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000083 -0.000050 0.000036 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2698 2495. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2441 2221. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001329 0.000000054 0.000000092 2 9 -0.000000181 -0.000001726 -0.000000056 3 9 -0.000001129 0.000000569 -0.000000120 4 8 0.000001022 0.000000265 0.000000177 5 1 0.000000962 0.000000648 -0.000000100 6 7 0.000000239 0.000000924 0.000000350 7 7 0.000000562 0.000001018 0.000000162 8 7 0.000000280 0.000001054 -0.000000156 9 7 0.000000135 0.000000101 -0.000000080 10 7 -0.000000804 -0.000001097 0.000000007 11 6 0.000000556 0.000001317 -0.000000506 12 6 -0.000000368 0.000001987 -0.000000277 13 6 0.000000313 0.000001373 0.000000090 14 6 0.000000519 0.000000549 0.000000280 15 6 -0.000000410 -0.000000132 0.000000356 16 6 0.000000246 -0.000000824 -0.000000030 17 6 -0.000000638 -0.000001208 0.000000002 18 6 -0.000001205 -0.000000616 -0.000000174 19 6 -0.000001677 -0.000001054 0.000000024 20 6 -0.000000565 0.000000628 -0.000000101 21 6 -0.000000081 0.000000858 -0.000000422 22 6 0.000000218 -0.000000007 -0.000000115 23 6 0.000000702 -0.000000663 0.000000379 24 6 0.000000545 -0.000000513 0.000000065 25 6 0.000000119 -0.000000728 0.000000013 26 6 0.000000535 -0.000000842 0.000000317 27 6 0.000000392 -0.000001360 -0.000000199 28 6 -0.000000342 -0.000000656 0.000000196 29 6 -0.000000622 -0.000000450 -0.000000384 30 6 -0.000000511 0.000000082 0.000000078 31 6 -0.000000591 -0.000000809 -0.000000195 32 1 0.000000957 0.000000850 0.000000197 33 1 -0.000000707 0.000001644 -0.000000133 34 1 0.000000538 -0.000000625 0.000000046 35 1 -0.000001504 -0.000001469 -0.000000048 36 1 -0.000000341 0.000000583 0.000000000 37 1 0.000001571 -0.000000701 0.000000113 38 1 0.000001214 -0.000000689 0.000000145 39 1 0.000000755 -0.000001075 0.000000059 40 1 -0.000001300 -0.000000441 -0.000000116 41 1 -0.000000891 -0.000000228 0.000000075 42 1 -0.000000314 0.000001555 -0.000000108 43 1 0.000000470 0.000001856 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001987 RMS 0.000000726 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 0.000000113 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 60 76 136 DE= 1.06D-10 DEPred=-5.82D-11 R=-1.83D+00 Trust test=-1.83D+00 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00254 0.00334 0.00379 0.00676 0.00955 Eigenvalues --- 0.01335 0.01567 0.01632 0.01722 0.01819 Eigenvalues --- 0.01956 0.01970 0.02011 0.02037 0.02105 Eigenvalues --- 0.02133 0.02153 0.02171 0.02196 0.02204 Eigenvalues --- 0.02209 0.02231 0.02257 0.02318 0.02382 Eigenvalues --- 0.02487 0.02541 0.02592 0.02619 0.02978 Eigenvalues --- 0.03186 0.03791 0.04706 0.05136 0.05501 Eigenvalues --- 0.05792 0.06001 0.06533 0.06946 0.07477 Eigenvalues --- 0.07571 0.08083 0.09272 0.11010 0.12339 Eigenvalues --- 0.13113 0.15019 0.15751 0.15830 0.15908 Eigenvalues --- 0.15991 0.15999 0.16006 0.16017 0.16180 Eigenvalues --- 0.16516 0.17405 0.19117 0.20246 0.21156 Eigenvalues --- 0.22003 0.22575 0.22868 0.23047 0.23855 Eigenvalues --- 0.24056 0.24517 0.24832 0.24952 0.25006 Eigenvalues --- 0.25896 0.25958 0.26152 0.26852 0.28087 Eigenvalues --- 0.29396 0.30005 0.31059 0.31324 0.32791 Eigenvalues --- 0.33242 0.33549 0.34395 0.34742 0.34952 Eigenvalues --- 0.35086 0.35220 0.35292 0.35395 0.35419 Eigenvalues --- 0.35451 0.35512 0.35666 0.35852 0.36022 Eigenvalues --- 0.36088 0.36453 0.36845 0.40468 0.42345 Eigenvalues --- 0.42539 0.43548 0.44623 0.45855 0.46596 Eigenvalues --- 0.46917 0.47926 0.48222 0.49782 0.50356 Eigenvalues --- 0.51003 0.51740 0.52227 0.52923 0.54091 Eigenvalues --- 0.54269 0.56987 0.57820 0.58761 0.60482 Eigenvalues --- 0.64527 0.68109 1.28530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.91935251D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45883 0.54117 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 -0.00000 -0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 -0.00000 -0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 -0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 0.00000 2.60220 R7 2.55891 -0.00000 -0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 0.00000 -0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 0.00000 -0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 -0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 -0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 0.00000 0.00000 -0.00000 0.00000 2.05362 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 -0.00000 -0.00000 0.00000 -0.00000 2.95666 R22 2.78150 -0.00000 0.00000 -0.00000 0.00000 2.78150 R23 2.80237 -0.00000 0.00000 -0.00000 0.00000 2.80237 R24 2.78317 -0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 -0.00000 -0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 -0.00000 -0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 0.00000 0.00000 -0.00000 0.00000 2.74416 R29 2.54470 -0.00000 -0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 -0.00000 -0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 -0.00000 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-0.00000 0.00000 -0.00000 -0.00186 D109 0.00100 0.00000 0.00000 -0.00000 0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 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 0.000033 0.000004 NO Predicted change in Energy=-4.864455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675980 5.266850 7.282243 2 9 0 -1.112111 8.030605 3.892239 3 9 0 3.895921 9.710003 3.958769 4 8 0 3.114760 5.646231 4.846705 5 1 0 3.306555 5.419896 3.914988 6 7 0 5.274076 7.430751 0.934983 7 7 0 4.410509 6.014518 2.459425 8 7 0 4.980439 7.078957 3.073780 9 7 0 2.050525 7.512674 8.466843 10 7 0 -0.484180 9.387391 15.401900 11 6 0 4.610235 6.276182 1.179761 12 6 0 5.484019 7.909628 2.148419 13 6 0 4.949460 7.185153 4.522135 14 6 0 3.544687 6.939807 5.041683 15 6 0 2.434317 8.036708 4.932853 16 6 0 1.071794 7.565198 4.585926 17 6 0 0.122047 8.444053 4.215698 18 6 0 0.362441 9.864344 4.399319 19 6 0 1.650026 10.255203 4.347624 20 6 0 2.671527 9.404774 4.441695 21 6 0 3.085509 7.562555 6.293822 22 6 0 2.306323 6.890288 7.353252 23 6 0 1.026415 5.483204 8.854807 24 6 0 1.324890 6.728190 9.334692 25 6 0 0.937756 7.281966 10.646720 26 6 0 0.400366 6.469931 11.652732 27 6 0 0.030934 7.006658 12.875460 28 6 0 0.201109 8.375256 13.112424 29 6 0 0.743943 9.195424 12.117800 30 6 0 1.108035 8.648371 10.897413 31 6 0 -0.177926 8.935559 14.378844 32 1 0 4.264339 5.609167 0.403781 33 1 0 5.980204 8.834840 2.399890 34 1 0 0.846369 6.508838 4.649431 35 1 0 -0.458761 10.489133 4.744746 36 1 0 3.720716 8.340012 6.705880 37 1 0 0.459401 4.694668 9.327261 38 1 0 0.277534 5.404655 11.490582 39 1 0 -0.383099 6.371228 13.650026 40 1 0 0.876430 10.255195 12.304031 41 1 0 1.529351 9.276655 10.121839 42 1 0 5.323224 8.167806 4.797211 43 1 0 5.598911 6.417475 4.951371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186899 0.000000 3 F 5.976222 5.282537 0.000000 4 O 2.854096 4.945977 4.232363 0.000000 5 H 3.744410 5.132341 4.330622 0.977809 0.000000 6 N 7.610287 7.063184 4.029588 4.811312 4.098183 7 N 5.594304 6.051190 4.021125 2.741115 1.921185 8 N 5.649278 6.220504 2.980234 2.945628 2.502399 9 N 2.566571 5.585474 5.343826 4.209703 5.164950 10 N 9.358096 11.606354 12.257023 11.762686 12.730272 11 C 6.846086 6.571208 4.474847 4.009958 3.148694 12 C 6.916761 6.823817 3.006788 4.244656 3.749784 13 C 4.691882 6.152577 2.793242 2.416558 2.486744 14 C 3.363177 4.919028 2.995005 1.377024 1.906903 15 C 3.710367 3.695953 2.425911 2.486927 2.940162 16 C 3.594103 2.338214 3.601279 2.814987 3.169643 17 C 4.681135 1.341161 3.988830 4.145155 4.401936 18 C 5.583332 2.407080 3.564180 5.056470 5.353083 19 C 5.787602 3.575698 2.343607 4.861805 5.129469 20 C 5.116859 4.062777 1.351119 3.806197 4.069389 21 C 2.869497 4.858671 3.274260 2.401521 3.209159 22 C 1.742964 4.996461 4.690430 2.912735 3.870940 23 C 1.715139 5.974080 7.076093 4.522460 5.441035 24 C 2.543880 6.103733 6.663480 4.951393 5.917079 25 C 3.990660 7.098269 7.705505 6.407429 7.375278 26 C 4.709116 8.059066 9.050638 7.373495 8.331938 27 C 6.084175 9.113358 10.087299 8.707563 9.671483 28 C 6.769670 9.319610 9.961054 9.179272 10.147452 29 C 6.299603 8.512438 8.761824 8.431273 9.386571 30 C 4.982640 7.374493 7.552758 7.046336 8.000675 31 C 8.201106 10.566955 11.214899 10.607692 11.575568 32 H 7.357311 6.851198 5.439718 4.589388 3.644414 33 H 7.422552 7.292108 2.745952 4.936082 4.594101 34 H 3.026961 2.593214 4.474845 2.434873 2.788856 35 H 6.186134 2.682908 4.493112 6.019481 6.368930 36 H 3.735968 5.600761 3.074768 3.328689 4.060503 37 H 2.447357 6.567921 8.110732 5.294505 6.158323 38 H 4.436750 8.158526 9.399838 7.228368 8.158727 39 H 6.782928 9.924686 11.107561 9.500478 10.454164 40 H 7.123287 8.925320 8.891455 9.047893 9.983069 41 H 4.915622 6.880253 6.616032 6.597009 7.520508 42 H 5.281413 6.500103 2.262422 3.352329 3.520835 43 H 4.705984 6.982962 3.837471 2.603225 2.706316 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193100 6.625939 6.152856 0.000000 10 N 15.693235 14.242258 13.681135 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821929 15.424069 12 C 1.321297 2.200134 1.341604 7.202009 14.610200 13 C 3.610174 2.432207 1.452574 4.906303 12.358947 14 C 4.482945 2.876433 2.439957 3.780531 11.382290 15 C 4.941091 3.756652 3.294872 3.593187 10.951845 16 C 5.568360 4.251310 4.219067 4.002773 11.078210 17 C 6.191386 5.232403 5.174112 4.760118 11.242265 18 C 6.484454 5.913645 5.553498 4.992467 11.045408 19 C 5.723406 5.400831 4.775235 4.964859 11.291809 20 C 4.792395 4.295031 3.551294 4.490824 11.405476 21 C 5.790021 4.342194 3.767399 2.407426 9.951371 22 C 7.091814 5.398529 5.049790 1.301108 8.877114 23 C 9.195606 7.255019 7.183384 2.306094 7.771036 24 C 9.308317 7.569655 7.258450 1.376635 6.866957 25 C 10.636900 8.983220 8.586846 2.458322 5.391331 26 C 11.812975 10.040197 9.744045 3.736339 4.832209 27 C 13.047812 11.342787 10.980700 4.875522 3.509434 28 C 13.225624 11.695235 11.193604 5.074033 2.595330 29 C 12.193915 10.809537 10.208900 4.227091 3.511473 30 C 10.866853 9.436268 8.869487 2.843548 4.834429 31 C 14.585135 13.101861 12.564242 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575388 16.179214 33 H 2.148496 3.228267 2.129973 7.348362 14.530858 34 H 5.852489 4.212312 4.460745 4.126780 11.210353 35 H 7.532158 6.996761 6.633726 5.386078 10.713982 36 H 6.045075 4.890411 4.045901 2.564178 9.715910 37 H 10.054729 8.032462 8.076549 3.348605 7.733901 38 H 11.852896 9.950639 9.785865 4.090262 5.633898 39 H 13.957024 12.179305 11.879621 5.838734 3.489487 40 H 12.512874 11.286688 10.589094 4.860446 3.493012 41 H 10.091018 8.812219 8.149541 2.474321 5.652045 42 H 3.932234 3.306802 2.067198 4.960439 12.152068 43 H 4.154951 2.790066 2.084566 5.113613 12.451423 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480340 2.538729 0.000000 14 C 4.060816 3.615596 1.517732 0.000000 15 C 4.681856 4.131574 2.686965 1.564595 0.000000 16 C 5.077803 5.052505 3.896768 2.591145 1.482953 17 C 5.836129 5.771481 4.998265 3.828769 2.454960 18 C 6.425279 5.926046 5.313557 4.369466 2.813819 19 C 5.884794 5.003771 4.510203 3.881148 2.424732 20 C 4.918016 3.924881 3.181536 2.682994 1.472789 21 C 5.489368 4.801841 2.599157 1.471908 1.581489 22 C 6.617940 6.182806 3.884372 2.622852 2.681230 23 C 8.507579 8.410315 6.087607 4.796176 4.887156 24 C 8.803448 8.386696 6.042104 4.837583 4.724324 25 C 10.204019 9.658343 7.322137 6.191091 5.954629 26 C 11.289095 10.874200 8.488299 7.335770 7.193645 27 C 12.581454 12.067349 9.695453 8.585977 8.361953 28 C 12.893213 12.179300 9.887175 8.853072 8.485706 29 C 11.962896 11.113512 8.911885 7.937469 7.471509 30 C 10.598369 9.810192 7.585626 6.568564 6.140776 31 C 14.290366 13.516414 11.247609 10.248095 9.841671 32 H 1.080138 3.134247 4.462507 4.878385 5.454763 33 H 3.148375 1.079562 2.878859 4.062261 4.430151 34 H 5.124395 5.452070 4.160404 2.760529 2.221777 35 H 7.493517 6.979355 6.341506 5.358496 3.797324 36 H 5.965621 4.905601 2.759031 2.181997 2.211434 37 H 9.279675 9.333731 7.032239 5.738103 5.863476 38 H 11.218060 10.984461 8.576498 7.390486 7.388046 39 H 13.433165 13.002950 10.602691 9.479154 9.311324 40 H 12.390449 11.395965 9.304441 8.417428 7.853850 41 H 9.922471 9.004643 6.886814 5.943940 5.411285 42 H 4.143976 2.666197 1.086726 2.175073 2.895060 43 H 3.901600 3.177461 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761750 2.373265 1.346595 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640448 3.725284 4.037632 3.619206 2.644905 22 C 3.104458 4.126680 4.620542 4.559296 3.864347 23 C 4.749748 5.577261 6.283838 6.593600 6.128675 24 C 4.828604 5.531285 5.926186 6.116893 5.737504 25 C 6.068889 6.585884 6.784518 7.001863 6.783407 26 C 7.182631 7.699617 8.008463 8.321932 8.109904 27 C 8.373276 8.778718 8.951047 9.268145 9.157079 28 C 8.609033 8.897343 8.840905 9.080489 9.074382 29 C 7.713252 7.962069 7.756801 7.894287 7.917197 30 C 6.403862 6.757161 6.652798 6.765752 6.685278 31 C 9.966992 10.179445 10.037209 10.281452 10.348260 32 H 5.613265 6.302846 7.021086 6.631303 5.766145 33 H 5.521163 6.145557 6.051186 4.955960 3.929522 34 H 1.082010 2.111355 3.399435 3.843462 3.429402 35 H 3.304121 2.190795 1.088143 2.158567 3.326616 36 H 3.480134 4.377470 4.349922 3.676559 2.713126 37 H 5.576310 6.348210 7.142798 7.558699 7.137742 38 H 7.278260 7.885813 8.377473 8.742620 8.450974 39 H 9.257440 9.672555 9.916314 10.283654 10.164965 40 H 8.175781 8.322888 7.931042 7.993927 8.109372 41 H 5.812467 6.128314 5.869778 5.857788 5.795258 42 H 4.299121 5.240869 5.257939 4.248734 2.947538 43 H 4.684614 5.885938 6.293352 5.539527 4.213467 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540543 1.475791 0.000000 26 C 6.092762 4.721748 3.032154 2.508935 1.400089 27 C 7.277185 5.973753 4.413338 3.780067 2.421860 28 C 7.448059 6.309130 5.212715 4.271647 2.796002 29 C 6.485979 5.518660 4.950505 3.764364 2.421356 30 C 5.126641 4.133742 3.767915 2.485200 1.399609 31 C 8.826252 7.727455 6.624513 5.707399 4.231769 32 H 6.316482 7.332820 9.050959 9.468566 10.898726 33 H 5.016042 6.466412 8.799969 8.614024 9.790195 34 H 2.971210 3.096388 4.332382 4.714740 6.047608 35 H 4.850396 5.234662 6.645125 6.196266 6.860720 36 H 1.085227 2.126334 4.476437 3.904946 4.939084 37 H 4.931833 3.482611 1.080050 2.210054 2.943451 38 H 6.288686 4.841548 2.741223 2.737985 2.161548 39 H 8.219747 6.866715 5.076361 4.654756 3.404989 40 H 6.946434 6.154462 5.889952 4.632262 3.404487 41 H 4.473643 3.736777 4.030953 2.675084 2.145756 42 H 2.759265 4.155370 6.491051 6.216745 7.364361 43 H 3.070924 4.102892 6.084192 6.130033 7.410177 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925188 13.244527 13.626103 12.746477 11.371690 33 H 11.060854 12.184977 12.180622 11.044738 9.796974 34 H 7.017597 8.281324 8.690347 7.937555 6.609338 35 H 8.038182 8.858666 8.655746 7.581696 6.610489 36 H 6.244459 7.311364 7.309766 6.235526 4.948750 37 H 2.926237 4.256595 5.285915 5.303289 4.303239 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609036 9.727010 9.768412 8.695795 7.430426 43 H 8.481502 9.702613 9.978575 9.090953 7.778193 31 32 33 34 35 31 C 0.000000 32 H 15.036655 0.000000 33 H 13.469523 4.163366 0.000000 34 H 10.079665 5.524262 6.068524 0.000000 35 H 9.762597 8.060131 7.049490 4.189892 0.000000 36 H 8.627193 6.889811 4.887914 3.980459 5.092425 37 H 6.626449 9.743837 9.777974 5.032202 7.444347 38 H 4.584407 11.783616 11.266202 6.952995 8.479408 39 H 2.673774 14.058536 13.157758 9.085221 9.811569 40 H 2.675435 13.216636 11.232005 8.522265 7.679861 41 H 4.599264 10.741102 8.923777 6.170456 5.859678 42 H 11.075188 5.193275 2.573656 4.776636 6.230783 43 H 11.339746 4.807808 3.535406 4.763000 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585225 2.284100 0.000000 39 H 8.302925 4.712425 2.456400 0.000000 40 H 6.564844 6.320959 4.954605 4.299222 0.000000 41 H 4.165112 4.771870 4.293353 4.954500 2.479074 42 H 2.498141 7.499389 8.825827 10.684669 8.971261 43 H 3.209684 6.966423 8.491415 10.557139 9.544188 41 42 43 41 H 0.000000 42 H 6.631341 0.000000 43 H 7.174257 1.778603 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): 0.3240882 0.0641935 0.0618321 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 2862.2138669687 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 = 2862.1797747436 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000043 0.000025 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 123. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3451 1166. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 123. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2787 1350. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001224 -0.000000273 0.000000145 2 9 -0.000000157 -0.000001763 0.000000054 3 9 -0.000001169 0.000000703 -0.000000086 4 8 0.000000975 0.000000379 0.000000064 5 1 0.000001033 0.000000513 0.000000061 6 7 -0.000000006 0.000001383 -0.000000183 7 7 0.000000928 0.000001150 0.000000123 8 7 0.000000191 0.000001136 -0.000000110 9 7 -0.000000021 0.000000105 0.000000062 10 7 -0.000000877 -0.000000998 0.000000013 11 6 0.000000512 0.000000975 0.000000008 12 6 -0.000000301 0.000001548 0.000000201 13 6 0.000000237 0.000001337 -0.000000100 14 6 0.000000409 0.000000608 0.000000061 15 6 -0.000000138 0.000000120 -0.000000077 16 6 0.000000056 -0.000000690 0.000000011 17 6 -0.000000759 -0.000001105 -0.000000055 18 6 -0.000001064 -0.000000956 -0.000000064 19 6 -0.000001283 -0.000000586 -0.000000039 20 6 -0.000001074 0.000000373 -0.000000133 21 6 0.000000047 0.000000532 -0.000000133 22 6 0.000000318 0.000000025 0.000000023 23 6 0.000001064 -0.000000533 0.000000135 24 6 0.000000479 -0.000000405 0.000000022 25 6 0.000000204 -0.000000521 0.000000007 26 6 0.000000585 -0.000000754 0.000000130 27 6 0.000000346 -0.000000785 0.000000036 28 6 -0.000000387 -0.000000715 0.000000149 29 6 -0.000000793 -0.000000592 0.000000053 30 6 -0.000000462 -0.000000312 -0.000000000 31 6 -0.000000480 -0.000001055 -0.000000362 32 1 0.000000943 0.000000836 0.000000041 33 1 -0.000000689 0.000001795 -0.000000120 34 1 0.000000512 -0.000000833 0.000000059 35 1 -0.000001548 -0.000001422 -0.000000044 36 1 -0.000000379 0.000000768 -0.000000013 37 1 0.000001549 -0.000000748 0.000000112 38 1 0.000001153 -0.000000774 0.000000096 39 1 0.000000677 -0.000001045 0.000000014 40 1 -0.000001268 -0.000000475 -0.000000105 41 1 -0.000000788 -0.000000211 -0.000000024 42 1 -0.000000329 0.000001517 -0.000000061 43 1 0.000000530 0.000001748 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001795 RMS 0.000000704 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 0.000000071 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 76 137 DE= -5.78D-11 DEPred=-4.86D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00178 0.00312 0.00379 0.00655 0.00955 Eigenvalues --- 0.01328 0.01567 0.01620 0.01728 0.01819 Eigenvalues --- 0.01955 0.01971 0.02001 0.02041 0.02104 Eigenvalues --- 0.02134 0.02153 0.02172 0.02201 0.02207 Eigenvalues --- 0.02210 0.02232 0.02256 0.02317 0.02382 Eigenvalues --- 0.02490 0.02539 0.02594 0.02618 0.02978 Eigenvalues --- 0.03138 0.03752 0.04749 0.05143 0.05511 Eigenvalues --- 0.05792 0.06001 0.06530 0.06950 0.07487 Eigenvalues --- 0.07593 0.08086 0.09273 0.11071 0.12337 Eigenvalues --- 0.13130 0.15053 0.15767 0.15830 0.15907 Eigenvalues --- 0.15993 0.15999 0.16006 0.16015 0.16189 Eigenvalues --- 0.16551 0.17421 0.19263 0.20283 0.21170 Eigenvalues --- 0.22003 0.22575 0.22868 0.23046 0.23856 Eigenvalues --- 0.24058 0.24520 0.24857 0.24988 0.25022 Eigenvalues --- 0.25897 0.25974 0.26182 0.26860 0.28092 Eigenvalues --- 0.29484 0.30008 0.31109 0.31323 0.32790 Eigenvalues --- 0.33250 0.33572 0.34400 0.34753 0.34955 Eigenvalues --- 0.35085 0.35229 0.35294 0.35402 0.35419 Eigenvalues --- 0.35459 0.35510 0.35680 0.35850 0.36028 Eigenvalues --- 0.36132 0.36466 0.36877 0.40642 0.42396 Eigenvalues --- 0.42539 0.43658 0.44608 0.45858 0.46596 Eigenvalues --- 0.46964 0.47937 0.48221 0.49880 0.50349 Eigenvalues --- 0.50999 0.52053 0.52413 0.52948 0.54239 Eigenvalues --- 0.54528 0.57077 0.57827 0.58755 0.60567 Eigenvalues --- 0.64523 0.68168 1.28536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-9.04763116D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59194 0.40806 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 -0.00000 0.00000 3.29373 R2 3.24114 -0.00000 -0.00000 0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 0.00000 2.55325 R5 1.84779 -0.00000 -0.00000 0.00000 -0.00000 1.84779 R6 2.60220 0.00000 -0.00000 0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 -0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 -0.00000 0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 0.00000 -0.00000 2.74497 R13 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-0.00186 D109 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 -0.00000 0.00000 -0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 -0.00000 0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.826702D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.676006 5.266840 7.282251 2 9 0 -1.112114 8.030606 3.892271 3 9 0 3.895919 9.710003 3.958766 4 8 0 3.114765 5.646229 4.846704 5 1 0 3.306558 5.419895 3.914986 6 7 0 5.274059 7.430755 0.934974 7 7 0 4.410506 6.014517 2.459419 8 7 0 4.980436 7.078957 3.073771 9 7 0 2.050533 7.512671 8.466842 10 7 0 -0.484210 9.387403 15.401882 11 6 0 4.610223 6.276183 1.179754 12 6 0 5.484008 7.909631 2.148409 13 6 0 4.949464 7.185152 4.522127 14 6 0 3.544693 6.939805 5.041681 15 6 0 2.434322 8.036707 4.932858 16 6 0 1.071797 7.565198 4.585939 17 6 0 0.122048 8.444053 4.215721 18 6 0 0.362444 9.864344 4.399343 19 6 0 1.650028 10.255203 4.347640 20 6 0 2.671529 9.404773 4.441701 21 6 0 3.085521 7.562551 6.293823 22 6 0 2.306337 6.890283 7.353255 23 6 0 1.026436 5.483196 8.854812 24 6 0 1.324900 6.728186 9.334693 25 6 0 0.937758 7.281965 10.646717 26 6 0 0.400352 6.469935 11.652725 27 6 0 0.030912 7.006665 12.875449 28 6 0 0.201095 8.375262 13.112414 29 6 0 0.743947 9.195425 12.117796 30 6 0 1.108046 8.648369 10.897412 31 6 0 -0.177948 8.935568 14.378830 32 1 0 4.264325 5.609168 0.403775 33 1 0 5.980192 8.834845 2.399877 34 1 0 0.846372 6.508837 4.649444 35 1 0 -0.458756 10.489133 4.744778 36 1 0 3.720730 8.340007 6.705880 37 1 0 0.459427 4.694657 9.327268 38 1 0 0.277511 5.404660 11.490573 39 1 0 -0.383135 6.371238 13.650010 40 1 0 0.876441 10.255194 12.304028 41 1 0 1.529375 9.276648 10.121842 42 1 0 5.323228 8.167806 4.797202 43 1 0 5.598917 6.417475 4.951359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186905 0.000000 3 F 5.976225 5.282536 0.000000 4 O 2.854094 4.945978 4.232363 0.000000 5 H 3.744409 5.132347 4.330623 0.977809 0.000000 6 N 7.610285 7.063188 4.029586 4.811311 4.098181 7 N 5.594302 6.051199 4.021127 2.741115 1.921185 8 N 5.649276 6.220509 2.980234 2.945628 2.502398 9 N 2.566571 5.585454 5.343826 4.209703 5.164950 10 N 9.358097 11.606305 12.257018 11.762686 12.730272 11 C 6.846084 6.571216 4.474847 4.009957 3.148692 12 C 6.916759 6.823819 3.006786 4.244655 3.749783 13 C 4.691879 6.152579 2.793243 2.416558 2.486744 14 C 3.363176 4.919028 2.995006 1.377024 1.906903 15 C 3.710370 3.695953 2.425911 2.486927 2.940164 16 C 3.594108 2.338214 3.601279 2.814988 3.169647 17 C 4.681140 1.341161 3.988830 4.145156 4.401941 18 C 5.583336 2.407080 3.564180 5.056471 5.353087 19 C 5.787606 3.575698 2.343607 4.861806 5.129472 20 C 5.116862 4.062777 1.351119 3.806197 4.069391 21 C 2.869497 4.858669 3.274262 2.401521 3.209159 22 C 1.742964 4.996454 4.690432 2.912735 3.870940 23 C 1.715138 5.974070 7.076094 4.522459 5.441034 24 C 2.543880 6.103712 6.663480 4.951393 5.917078 25 C 3.990661 7.098239 7.705504 6.407429 7.375278 26 C 4.709116 8.059026 9.050637 7.373497 8.331940 27 C 6.084175 9.113312 10.087297 8.707565 9.671484 28 C 6.769671 9.319568 9.961050 9.179273 10.147451 29 C 6.299604 8.512404 8.761820 8.431272 9.386570 30 C 4.982640 7.374465 7.552755 7.046335 8.000673 31 C 8.201106 10.566908 11.214895 10.607692 11.575568 32 H 7.357310 6.851208 5.439718 4.589387 3.644413 33 H 7.422549 7.292108 2.745948 4.936081 4.594100 34 H 3.026966 2.593214 4.474845 2.434874 2.788860 35 H 6.186139 2.682908 4.493112 6.019482 6.368934 36 H 3.735967 5.600759 3.074771 3.328689 4.060503 37 H 2.447357 6.567914 8.110733 5.294504 6.158322 38 H 4.436751 8.158483 9.399839 7.228372 8.158730 39 H 6.782928 9.924635 11.107559 9.500481 10.454166 40 H 7.123287 8.925289 8.891450 9.047891 9.983066 41 H 4.915622 6.880235 6.616029 6.597006 7.520505 42 H 5.281411 6.500104 2.262423 3.352329 3.520835 43 H 4.705980 6.982964 3.837472 2.603225 2.706315 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193099 6.625940 6.152857 0.000000 10 N 15.693233 14.242259 13.681139 7.618025 0.000000 11 C 1.354117 1.321324 2.090169 7.821929 15.424067 12 C 1.321297 2.200134 1.341604 7.202009 14.610201 13 C 3.610174 2.432206 1.452574 4.906307 12.358955 14 C 4.482944 2.876433 2.439957 3.780532 11.382291 15 C 4.941089 3.756655 3.294872 3.593181 10.951834 16 C 5.568360 4.251315 4.219069 4.002761 11.078186 17 C 6.191389 5.232410 5.174115 4.760101 11.242226 18 C 6.484457 5.913652 5.553501 4.992450 11.045367 19 C 5.723408 5.400836 4.775237 4.964848 11.291781 20 C 4.792395 4.295034 3.551296 4.490818 11.405461 21 C 5.790021 4.342194 3.767399 2.407426 9.951371 22 C 7.091813 5.398530 5.049790 1.301108 8.877114 23 C 9.195604 7.255018 7.183383 2.306093 7.771036 24 C 9.308316 7.569655 7.258451 1.376635 6.866957 25 C 10.636899 8.983221 8.586848 2.458322 5.391331 26 C 11.812975 10.040200 9.744050 3.736341 4.832209 27 C 13.047812 11.342790 10.980706 4.875523 3.509434 28 C 13.225623 11.695236 11.193607 5.074033 2.595330 29 C 12.193912 10.809536 10.208900 4.227090 3.511473 30 C 10.866850 9.436267 8.869487 2.843547 4.834429 31 C 14.585133 13.101862 12.564246 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575387 16.179210 33 H 2.148496 3.228266 2.129973 7.348362 14.530861 34 H 5.852489 4.212317 4.460747 4.126769 11.210330 35 H 7.532161 6.996768 6.633729 5.386058 10.713931 36 H 6.045075 4.890412 4.045902 2.564182 9.715914 37 H 10.054726 8.032460 8.076548 3.348605 7.733902 38 H 11.852899 9.950644 9.785873 4.090265 5.633897 39 H 13.957026 12.179309 11.879629 5.838736 3.489487 40 H 12.512869 11.286686 10.589093 4.860444 3.493012 41 H 10.091013 8.812216 8.149538 2.474317 5.652044 42 H 3.932234 3.306802 2.067199 4.960443 12.152078 43 H 4.154951 2.790065 2.084566 5.113620 12.451439 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480340 2.538729 0.000000 14 C 4.060816 3.615595 1.517732 0.000000 15 C 4.681856 4.131573 2.686965 1.564595 0.000000 16 C 5.077807 5.052504 3.896769 2.591145 1.482953 17 C 5.836135 5.771482 4.998266 3.828769 2.454960 18 C 6.425285 5.926047 5.313558 4.369466 2.813819 19 C 5.884798 5.003771 4.510203 3.881148 2.424732 20 C 4.918019 3.924879 3.181536 2.682994 1.472789 21 C 5.489368 4.801840 2.599157 1.471908 1.581490 22 C 6.617939 6.182806 3.884372 2.622852 2.681229 23 C 8.507577 8.410314 6.087607 4.796175 4.887155 24 C 8.803447 8.386696 6.042108 4.837583 4.724319 25 C 10.204018 9.658344 7.322142 6.191092 5.954622 26 C 11.289095 10.874204 8.488308 7.335773 7.193637 27 C 12.581453 12.067353 9.695462 8.585980 8.361944 28 C 12.893211 12.179301 9.887183 8.853073 8.485697 29 C 11.962893 11.113511 8.911888 7.937468 7.471501 30 C 10.598367 9.810190 7.585627 6.568563 6.140768 31 C 14.290364 13.516416 11.247617 10.248096 9.841661 32 H 1.080138 3.134247 4.462507 4.878385 5.454764 33 H 3.148375 1.079562 2.878859 4.062260 4.430148 34 H 5.124397 5.452070 4.160405 2.760529 2.221777 35 H 7.493523 6.979356 6.341506 5.358496 3.797324 36 H 5.965621 4.905601 2.759031 2.181997 2.211434 37 H 9.279672 9.333729 7.032238 5.738102 5.863475 38 H 11.218062 10.984467 8.576510 7.390491 7.388039 39 H 13.433166 13.002955 10.602703 9.479157 9.311315 40 H 12.390445 11.395962 9.304442 8.417425 7.853841 41 H 9.922467 9.004638 6.886811 5.943936 5.411279 42 H 4.143976 2.666197 1.086726 2.175073 2.895059 43 H 3.901600 3.177462 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761750 2.373265 1.346595 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640447 3.725282 4.037630 3.619205 2.644906 22 C 3.104454 4.126674 4.620536 4.559293 3.864346 23 C 4.749744 5.577254 6.283832 6.593597 6.128674 24 C 4.828593 5.531268 5.926170 6.116883 5.737499 25 C 6.068873 6.585860 6.784494 7.001846 6.783399 26 C 7.182610 7.699586 8.008432 8.321911 8.109894 27 C 8.373253 8.778683 8.951012 9.268121 9.157068 28 C 8.609012 8.897310 8.840870 9.080465 9.074370 29 C 7.713234 7.962041 7.756771 7.894266 7.917186 30 C 6.403847 6.757139 6.652775 6.765735 6.685269 31 C 9.966969 10.179409 10.037170 10.281425 10.348246 32 H 5.613269 6.302854 7.021094 6.631309 5.766148 33 H 5.521161 6.145556 6.051184 4.955958 3.929518 34 H 1.082010 2.111356 3.399436 3.843462 3.429402 35 H 3.304121 2.190795 1.088143 2.158567 3.326616 36 H 3.480133 4.377469 4.349920 3.676558 2.713127 37 H 5.576307 6.348205 7.142794 7.558697 7.137741 38 H 7.278240 7.885781 8.377442 8.742601 8.450966 39 H 9.257415 9.672517 9.916275 10.283629 10.164952 40 H 8.175765 8.322863 7.931014 7.993907 8.109361 41 H 5.812457 6.128299 5.869762 5.857776 5.795251 42 H 4.299121 5.240869 5.257938 4.248733 2.947537 43 H 4.684615 5.885939 6.293352 5.539527 4.213467 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423368 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540543 1.475791 0.000000 26 C 6.092764 4.721749 3.032153 2.508935 1.400089 27 C 7.277187 5.973754 4.413337 3.780067 2.421860 28 C 7.448059 6.309130 5.212716 4.271647 2.796002 29 C 6.485977 5.518659 4.950506 3.764364 2.421356 30 C 5.126639 4.133741 3.767916 2.485200 1.399609 31 C 8.826252 7.727455 6.624514 5.707399 4.231769 32 H 6.316483 7.332819 9.050957 9.468565 10.898723 33 H 5.016041 6.466411 8.799967 8.614024 9.790196 34 H 2.971209 3.096384 4.332377 4.714728 6.047592 35 H 4.850394 5.234655 6.645117 6.196246 6.860690 36 H 1.085227 2.126335 4.476438 3.904948 4.939087 37 H 4.931833 3.482611 1.080050 2.210054 2.943452 38 H 6.288690 4.841551 2.741221 2.737985 2.161549 39 H 8.219750 6.866716 5.076360 4.654756 3.404989 40 H 6.946432 6.154461 5.889954 4.632262 3.404487 41 H 4.473639 3.736775 4.030955 2.675084 2.145756 42 H 2.759265 4.155371 6.491052 6.216748 7.364367 43 H 3.070923 4.102893 6.084193 6.130039 7.410186 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925187 13.244525 13.626100 12.746473 11.371686 33 H 11.060859 12.184982 12.180624 11.044737 9.796972 34 H 7.017577 8.281302 8.690327 7.937539 6.609325 35 H 8.038143 8.858621 8.655702 7.581660 6.610460 36 H 6.244465 7.311370 7.309770 6.235528 4.948751 37 H 2.926235 4.256594 5.285916 5.303292 4.303242 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155561 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609046 9.727021 9.768420 8.695799 7.430428 43 H 8.481517 9.702630 9.978588 9.090960 7.778197 31 32 33 34 35 31 C 0.000000 32 H 15.036651 0.000000 33 H 13.469526 4.163366 0.000000 34 H 10.079643 5.524265 6.068522 0.000000 35 H 9.762549 8.060140 7.049488 4.189893 0.000000 36 H 8.627197 6.889812 4.887913 3.980458 5.092422 37 H 6.626450 9.743834 9.777972 5.032198 7.444342 38 H 4.584407 11.783616 11.266210 6.952975 8.479369 39 H 2.673774 14.058534 13.157764 9.085198 9.811520 40 H 2.675435 13.216631 11.232002 8.522250 7.679826 41 H 4.599264 10.741098 8.923772 6.170447 5.859659 42 H 11.075197 5.193275 2.573656 4.776636 6.230782 43 H 11.339760 4.807808 3.535408 4.763001 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585233 2.284094 0.000000 39 H 8.302933 4.712423 2.456399 0.000000 40 H 6.564844 6.320962 4.954605 4.299222 0.000000 41 H 4.165108 4.771874 4.293353 4.954500 2.479074 42 H 2.498141 7.499388 8.825840 10.684683 8.971262 43 H 3.209683 6.966422 8.491435 10.557159 9.544192 41 42 43 41 H 0.000000 42 H 6.631339 0.000000 43 H 7.174256 1.778603 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): 0.3240888 0.0641936 0.0618322 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 2862.2143734258 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 = 2862.1802811911 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000023 -0.000014 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2107. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2484 2402. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2107. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1800 1307. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001226 -0.000000088 0.000000058 2 9 -0.000000331 -0.000001802 -0.000000016 3 9 -0.000001053 0.000000750 -0.000000119 4 8 0.000000979 0.000000358 0.000000135 5 1 0.000001041 0.000000540 -0.000000021 6 7 0.000000117 0.000001209 0.000000225 7 7 0.000000545 0.000000847 0.000000035 8 7 0.000000312 0.000001274 -0.000000076 9 7 0.000000140 -0.000000017 -0.000000039 10 7 -0.000000790 -0.000001063 -0.000000013 11 6 0.000000654 0.000001227 -0.000000146 12 6 -0.000000269 0.000001712 -0.000000318 13 6 0.000000175 0.000001333 0.000000121 14 6 0.000000390 0.000000660 0.000000113 15 6 -0.000000493 -0.000000107 0.000000142 16 6 0.000000059 -0.000000686 0.000000013 17 6 -0.000000274 -0.000001159 -0.000000015 18 6 -0.000001291 -0.000000924 -0.000000074 19 6 -0.000001596 -0.000000434 -0.000000085 20 6 -0.000000744 0.000000171 -0.000000056 21 6 -0.000000073 0.000000561 -0.000000103 22 6 0.000000364 0.000000048 -0.000000051 23 6 0.000000978 -0.000000544 0.000000169 24 6 0.000000497 -0.000000354 0.000000064 25 6 0.000000170 -0.000000543 0.000000022 26 6 0.000000613 -0.000000759 0.000000128 27 6 0.000000401 -0.000001062 -0.000000034 28 6 -0.000000310 -0.000000727 0.000000024 29 6 -0.000000719 -0.000000491 -0.000000196 30 6 -0.000000527 -0.000000255 0.000000010 31 6 -0.000000644 -0.000000856 -0.000000018 32 1 0.000000953 0.000000838 0.000000118 33 1 -0.000000697 0.000001708 -0.000000095 34 1 0.000000549 -0.000000644 0.000000053 35 1 -0.000001471 -0.000001446 -0.000000085 36 1 -0.000000390 0.000000745 -0.000000049 37 1 0.000001501 -0.000000782 0.000000131 38 1 0.000001199 -0.000000768 0.000000125 39 1 0.000000736 -0.000001070 0.000000094 40 1 -0.000001318 -0.000000454 -0.000000097 41 1 -0.000000874 -0.000000207 -0.000000027 42 1 -0.000000314 0.000001559 -0.000000081 43 1 0.000000578 0.000001703 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001802 RMS 0.000000705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000064 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 76 138 DE= -2.36D-11 DEPred=-1.83D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 4.70D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00264 0.00338 0.00379 0.00681 0.00954 Eigenvalues --- 0.01335 0.01567 0.01633 0.01726 0.01819 Eigenvalues --- 0.01957 0.01971 0.02008 0.02039 0.02105 Eigenvalues --- 0.02134 0.02153 0.02171 0.02198 0.02205 Eigenvalues --- 0.02209 0.02232 0.02258 0.02319 0.02382 Eigenvalues --- 0.02488 0.02541 0.02593 0.02620 0.02984 Eigenvalues --- 0.03200 0.03793 0.04715 0.05156 0.05506 Eigenvalues --- 0.05793 0.06002 0.06534 0.06952 0.07480 Eigenvalues --- 0.07578 0.08083 0.09272 0.11030 0.12345 Eigenvalues --- 0.13122 0.15029 0.15755 0.15830 0.15908 Eigenvalues --- 0.15992 0.15999 0.16006 0.16017 0.16184 Eigenvalues --- 0.16524 0.17419 0.19162 0.20258 0.21166 Eigenvalues --- 0.22003 0.22576 0.22868 0.23047 0.23856 Eigenvalues --- 0.24058 0.24518 0.24843 0.24960 0.25008 Eigenvalues --- 0.25896 0.25965 0.26159 0.26855 0.28087 Eigenvalues --- 0.29426 0.30007 0.31085 0.31325 0.32802 Eigenvalues --- 0.33245 0.33559 0.34396 0.34745 0.34951 Eigenvalues --- 0.35085 0.35223 0.35293 0.35397 0.35419 Eigenvalues --- 0.35452 0.35512 0.35667 0.35853 0.36026 Eigenvalues --- 0.36104 0.36461 0.36858 0.40541 0.42365 Eigenvalues --- 0.42539 0.43566 0.44631 0.45857 0.46596 Eigenvalues --- 0.46921 0.47929 0.48223 0.49812 0.50356 Eigenvalues --- 0.51008 0.51870 0.52277 0.52926 0.54150 Eigenvalues --- 0.54280 0.56998 0.57832 0.58767 0.60500 Eigenvalues --- 0.64528 0.68118 1.28533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-8.48742117D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.63503934D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 0.00000 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R35 2.04100 0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71321 0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 0.00000 0.00000 0.00000 0.00000 1.55291 A2 1.86620 -0.00000 0.00000 -0.00000 -0.00000 1.86619 A3 1.79354 0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 -0.00000 0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 -0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12358 A12 1.92772 -0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 -0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90440 -0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 -0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01216 0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11732 0.00000 0.00000 0.00000 0.00000 2.11732 A25 2.10779 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.14000 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12397 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 0.00000 -0.00000 -0.00000 -0.01126 D101 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 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 0.000036 0.000004 NO Predicted change in Energy=-2.882316D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675949 5.266862 7.282236 2 9 0 -1.112107 8.030601 3.892199 3 9 0 3.895923 9.709999 3.958765 4 8 0 3.114755 5.646231 4.846710 5 1 0 3.306545 5.419900 3.914990 6 7 0 5.274101 7.430747 0.934996 7 7 0 4.410501 6.014526 2.459430 8 7 0 4.980442 7.078956 3.073790 9 7 0 2.050515 7.512678 8.466843 10 7 0 -0.484145 9.387376 15.401921 11 6 0 4.610240 6.276188 1.179768 12 6 0 5.484042 7.909620 2.148433 13 6 0 4.949457 7.185152 4.522146 14 6 0 3.544681 6.939808 5.041687 15 6 0 2.434312 8.036708 4.932847 16 6 0 1.071791 7.565198 4.585908 17 6 0 0.122048 8.444051 4.215669 18 6 0 0.362440 9.864343 4.399289 19 6 0 1.650025 10.255200 4.347604 20 6 0 2.671526 9.404772 4.441685 21 6 0 3.085495 7.562560 6.293820 22 6 0 2.306304 6.890294 7.353249 23 6 0 1.026389 5.483214 8.854802 24 6 0 1.324876 6.728196 9.334691 25 6 0 0.937751 7.281968 10.646723 26 6 0 0.400388 6.469926 11.652744 27 6 0 0.030965 7.006648 12.875477 28 6 0 0.201124 8.375250 13.112436 29 6 0 0.743933 9.195425 12.117804 30 6 0 1.108015 8.648376 10.897412 31 6 0 -0.177900 8.935548 14.378861 32 1 0 4.264340 5.609178 0.403785 33 1 0 5.980239 8.834825 2.399908 34 1 0 0.846366 6.508838 4.649413 35 1 0 -0.458764 10.489133 4.744709 36 1 0 3.720700 8.340016 6.705881 37 1 0 0.459369 4.694682 9.327254 38 1 0 0.277571 5.404648 11.490596 39 1 0 -0.383046 6.371213 13.650049 40 1 0 0.876407 10.255197 12.304032 41 1 0 1.529312 9.276665 10.121832 42 1 0 5.323220 8.167806 4.797222 43 1 0 5.598905 6.417474 4.951385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186893 0.000000 3 F 5.976221 5.282534 0.000000 4 O 2.854097 4.945975 4.232362 0.000000 5 H 3.744410 5.132325 4.330616 0.977809 0.000000 6 N 7.610292 7.063181 4.029584 4.811318 4.098188 7 N 5.594303 6.051163 4.021109 2.741113 1.921186 8 N 5.649281 6.220496 2.980227 2.945630 2.502402 9 N 2.566571 5.585498 5.343830 4.209703 5.164949 10 N 9.358095 11.606416 12.257035 11.762684 12.730270 11 C 6.846088 6.571187 4.474833 4.009960 3.148697 12 C 6.916767 6.823821 3.006790 4.244661 3.749790 13 C 4.691885 6.152574 2.793239 2.416558 2.486747 14 C 3.363178 4.919027 2.995005 1.377024 1.906902 15 C 3.710363 3.695953 2.425912 2.486927 2.940155 16 C 3.594097 2.338214 3.601278 2.814987 3.169630 17 C 4.681129 1.341161 3.988829 4.145154 4.401922 18 C 5.583325 2.407080 3.564181 5.056470 5.353071 19 C 5.787595 3.575696 2.343607 4.861804 5.129458 20 C 5.116855 4.062777 1.351119 3.806196 4.069381 21 C 2.869497 4.858673 3.274260 2.401521 3.209157 22 C 1.742964 4.996469 4.690432 2.912735 3.870938 23 C 1.715139 5.974092 7.076095 4.522461 5.441035 24 C 2.543879 6.103758 6.663484 4.951393 5.917078 25 C 3.990660 7.098308 7.705512 6.407429 7.375277 26 C 4.709115 8.059120 9.050644 7.373491 8.331935 27 C 6.084174 9.113418 10.087307 8.707560 9.671479 28 C 6.769669 9.319664 9.961064 9.179271 10.147450 29 C 6.299602 8.512478 8.761835 8.431275 9.386572 30 C 4.982639 7.374524 7.552768 7.046338 8.000675 31 C 8.201104 10.567013 11.214911 10.607691 11.575566 32 H 7.357312 6.851168 5.439701 4.589390 3.644415 33 H 7.422560 7.292124 2.745967 4.936088 4.594108 34 H 3.026956 2.593213 4.474844 2.434872 2.788842 35 H 6.186126 2.682910 4.493113 6.019480 6.368917 36 H 3.735969 5.600765 3.074770 3.328689 4.060502 37 H 2.447358 6.567932 8.110734 5.294507 6.158324 38 H 4.436749 8.158584 9.399841 7.228361 8.158721 39 H 6.782927 9.924754 11.107568 9.500474 10.454160 40 H 7.123286 8.925355 8.891468 9.047897 9.983070 41 H 4.915621 6.880269 6.616044 6.597014 7.520511 42 H 5.281416 6.500102 2.262421 3.352329 3.520838 43 H 4.705992 6.982960 3.837469 2.603224 2.706323 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193103 6.625934 6.152854 0.000000 10 N 15.693238 14.242252 13.681131 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821928 15.424069 12 C 1.321297 2.200134 1.341604 7.202012 14.610201 13 C 3.610174 2.432208 1.452575 4.906299 12.358938 14 C 4.482948 2.876428 2.439957 3.780530 11.382289 15 C 4.941094 3.756639 3.294869 3.593193 10.951859 16 C 5.568361 4.251291 4.219062 4.002788 11.078240 17 C 6.191385 5.232379 5.174105 4.760138 11.242312 18 C 6.484453 5.913623 5.553491 4.992486 11.045457 19 C 5.723404 5.400809 4.775228 4.964871 11.291844 20 C 4.792394 4.295013 3.551288 4.490832 11.405496 21 C 5.790024 4.342188 3.767399 2.407426 9.951371 22 C 7.091818 5.398525 5.049790 1.301108 8.877114 23 C 9.195611 7.255018 7.183385 2.306094 7.771034 24 C 9.308321 7.569651 7.258449 1.376635 6.866956 25 C 10.636904 8.983216 8.586844 2.458322 5.391330 26 C 11.812975 10.040190 9.744038 3.736337 4.832209 27 C 13.047813 11.342780 10.980693 4.875520 3.509434 28 C 13.225628 11.695230 11.193600 5.074033 2.595330 29 C 12.193921 10.809534 10.208901 4.227093 3.511473 30 C 10.866859 9.436266 8.869489 2.843551 4.834428 31 C 14.585138 13.101856 12.564238 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575386 16.179215 33 H 2.148496 3.228266 2.129973 7.348367 14.530861 34 H 5.852491 4.212294 4.460740 4.126795 11.210382 35 H 7.532157 6.996738 6.633720 5.386098 10.714042 36 H 6.045076 4.890407 4.045901 2.564174 9.715904 37 H 10.054735 8.032462 8.076552 3.348605 7.733898 38 H 11.852894 9.950629 9.785854 4.090257 5.633898 39 H 13.957024 12.179297 11.879611 5.838732 3.489487 40 H 12.512882 11.286687 10.589098 4.860449 3.493012 41 H 10.091027 8.812219 8.149548 2.474326 5.652044 42 H 3.932233 3.306802 2.067198 4.960435 12.152057 43 H 4.154949 2.790074 2.084567 5.113608 12.451407 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615601 1.517732 0.000000 15 C 4.681848 4.131581 2.686965 1.564595 0.000000 16 C 5.077791 5.052511 3.896767 2.591145 1.482953 17 C 5.836111 5.771486 4.998262 3.828768 2.454961 18 C 6.425261 5.926052 5.313556 4.369467 2.813820 19 C 5.884776 5.003776 4.510200 3.881146 2.424731 20 C 4.918003 3.924886 3.181534 2.682993 1.472790 21 C 5.489366 4.801845 2.599158 1.471908 1.581488 22 C 6.617939 6.182811 3.884372 2.622852 2.681230 23 C 8.507581 8.410321 6.087607 4.796177 4.887157 24 C 8.803448 8.386699 6.042101 4.837582 4.724329 25 C 10.204020 9.658346 7.322131 6.191090 5.954638 26 C 11.289093 10.874198 8.488287 7.335765 7.193655 27 C 12.581452 12.067347 9.695440 8.585973 8.361965 28 C 12.893213 12.179302 9.887168 8.853071 8.485718 29 C 11.962898 11.113518 8.911883 7.937471 7.471520 30 C 10.598371 9.810199 7.585626 6.568567 6.140785 31 C 14.290366 13.516415 11.247600 10.248094 9.841684 32 H 1.080138 3.134247 4.462508 4.878383 5.454751 33 H 3.148374 1.079562 2.878858 4.062268 4.430166 34 H 5.124384 5.452075 4.160403 2.760529 2.221777 35 H 7.493498 6.979361 6.341505 5.358496 3.797324 36 H 5.965618 4.905604 2.759032 2.181997 2.211434 37 H 9.279678 9.333737 7.032240 5.738104 5.863477 38 H 11.218056 10.984454 8.576480 7.390478 7.388054 39 H 13.433162 13.002945 10.602674 9.479148 9.311337 40 H 12.390451 11.395974 9.304444 8.417432 7.853861 41 H 9.922474 9.004654 6.886821 5.943946 5.411292 42 H 4.143975 2.666197 1.086726 2.175073 2.895060 43 H 3.901604 3.177457 1.093324 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761748 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640449 3.725285 4.037633 3.619205 2.644905 22 C 3.104463 4.126686 4.620547 4.559298 3.864349 23 C 4.749754 5.577270 6.283845 6.593603 6.128678 24 C 4.828619 5.531305 5.926204 6.116904 5.737511 25 C 6.068910 6.585914 6.784547 7.001882 6.783419 26 C 7.182658 7.699658 8.008503 8.321957 8.109918 27 C 8.373305 8.778764 8.951092 9.268175 9.157096 28 C 8.609060 8.897384 8.840948 9.080518 9.074399 29 C 7.713273 7.962100 7.756834 7.894311 7.917212 30 C 6.403879 6.757187 6.652824 6.765770 6.685291 31 C 9.967021 10.179490 10.037255 10.281484 10.348279 32 H 5.613247 6.302820 7.021061 6.631279 5.766128 33 H 5.521178 6.145575 6.051206 4.955979 3.929538 34 H 1.082010 2.111355 3.399435 3.843460 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377473 4.349925 3.676560 2.713126 37 H 5.576315 6.348217 7.142803 7.558700 7.137743 38 H 7.278288 7.885856 8.377513 8.742644 8.450986 39 H 9.257473 9.672606 9.916364 10.283687 10.164982 40 H 8.175800 8.322916 7.931072 7.993950 8.109388 41 H 5.812478 6.128328 5.869792 5.857800 5.795269 42 H 4.299120 5.240868 5.257939 4.248733 2.947537 43 H 4.684613 5.885936 6.293352 5.539525 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032154 2.508934 1.400089 27 C 7.277183 5.973751 4.413337 3.780067 2.421859 28 C 7.448059 6.309129 5.212713 4.271646 2.796001 29 C 6.485981 5.518661 4.950502 3.764364 2.421356 30 C 5.126644 4.133744 3.767913 2.485200 1.399609 31 C 8.826252 7.727455 6.624512 5.707398 4.231768 32 H 6.316478 7.332818 9.050960 9.468566 10.898725 33 H 5.016050 6.466419 8.799976 8.614029 9.790199 34 H 2.971212 3.096394 4.332390 4.714755 6.047629 35 H 4.850397 5.234666 6.645131 6.196286 6.860754 36 H 1.085227 2.126333 4.476437 3.904943 4.939079 37 H 4.931834 3.482611 1.080050 2.210053 2.943450 38 H 6.288680 4.841544 2.741225 2.737983 2.161548 39 H 8.219743 6.866713 5.076362 4.654756 3.404988 40 H 6.946439 6.154465 5.889950 4.632262 3.404487 41 H 4.473649 3.736781 4.030950 2.675085 2.145756 42 H 2.759266 4.155369 6.491051 6.216741 7.364354 43 H 3.070926 4.102893 6.084193 6.130028 7.410167 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722436 32 H 11.925188 13.244527 13.626103 12.746478 11.371690 33 H 11.060852 12.184975 12.180625 11.044747 9.796984 34 H 7.017625 8.281354 8.690373 7.937576 6.609355 35 H 8.038229 8.858720 8.655797 7.581735 6.610518 36 H 6.244450 7.311355 7.309760 6.235525 4.948751 37 H 2.926239 4.256595 5.285913 5.303285 4.303235 38 H 1.084525 2.131927 3.385363 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405000 3.871143 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609022 9.726996 9.768403 8.695792 7.430426 43 H 8.481482 9.702593 9.978561 9.090948 7.778191 31 32 33 34 35 31 C 0.000000 32 H 15.036655 0.000000 33 H 13.469526 4.163365 0.000000 34 H 10.079693 5.524246 6.068536 0.000000 35 H 9.762653 8.060105 7.049510 4.189892 0.000000 36 H 8.627187 6.889807 4.887920 3.980461 5.092428 37 H 6.626446 9.743840 9.777981 5.032209 7.444351 38 H 4.584407 11.783614 11.266195 6.953025 8.479456 39 H 2.673774 14.058535 13.157752 9.085254 9.811630 40 H 2.675435 13.216636 11.232018 8.522283 7.679895 41 H 4.599264 10.741103 8.923793 6.170466 5.859691 42 H 11.075178 5.193274 2.573655 4.776635 6.230783 43 H 11.339730 4.807814 3.535397 4.762999 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585212 2.284108 0.000000 39 H 8.302914 4.712428 2.456400 0.000000 40 H 6.564847 6.320954 4.954605 4.299223 0.000000 41 H 4.165118 4.771865 4.293353 4.954500 2.479074 42 H 2.498141 7.499389 8.825808 10.684651 8.971263 43 H 3.209685 6.966425 8.491389 10.557113 9.544188 41 42 43 41 H 0.000000 42 H 6.631349 0.000000 43 H 7.174265 1.778603 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): 0.3240877 0.0641934 0.0618321 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 2862.2134866209 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 = 2862.1793943954 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000050 0.000030 -0.000022 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3321 2670. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1800 1307. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001148 -0.000000319 0.000000119 2 9 -0.000000268 -0.000001804 0.000000034 3 9 -0.000001176 0.000000820 -0.000000081 4 8 0.000000962 0.000000466 0.000000040 5 1 0.000001113 0.000000408 0.000000119 6 7 -0.000000108 0.000001453 -0.000000136 7 7 0.000000809 0.000000987 -0.000000046 8 7 0.000000231 0.000001382 0.000000168 9 7 0.000000033 -0.000000014 0.000000002 10 7 -0.000000827 -0.000001028 -0.000000080 11 6 0.000000642 0.000000974 0.000000128 12 6 -0.000000164 0.000001352 -0.000000037 13 6 0.000000103 0.000001333 -0.000000041 14 6 0.000000248 0.000000662 -0.000000087 15 6 -0.000000099 0.000000213 -0.000000148 16 6 -0.000000102 -0.000000579 0.000000022 17 6 -0.000000521 -0.000001156 0.000000004 18 6 -0.000001119 -0.000001085 -0.000000069 19 6 -0.000001218 -0.000000256 -0.000000113 20 6 -0.000001136 0.000000096 -0.000000075 21 6 0.000000047 0.000000326 0.000000098 22 6 0.000000409 0.000000125 0.000000058 23 6 0.000001228 -0.000000477 -0.000000012 24 6 0.000000418 -0.000000314 0.000000074 25 6 0.000000233 -0.000000411 0.000000031 26 6 0.000000664 -0.000000690 -0.000000027 27 6 0.000000366 -0.000000712 0.000000125 28 6 -0.000000328 -0.000000826 -0.000000077 29 6 -0.000000812 -0.000000555 0.000000067 30 6 -0.000000493 -0.000000559 -0.000000086 31 6 -0.000000623 -0.000000928 0.000000098 32 1 0.000000926 0.000000829 0.000000007 33 1 -0.000000659 0.000001849 -0.000000058 34 1 0.000000512 -0.000000862 0.000000055 35 1 -0.000001544 -0.000001395 -0.000000071 36 1 -0.000000406 0.000000841 -0.000000058 37 1 0.000001495 -0.000000799 0.000000136 38 1 0.000001156 -0.000000831 0.000000088 39 1 0.000000678 -0.000001046 0.000000084 40 1 -0.000001303 -0.000000443 -0.000000071 41 1 -0.000000801 -0.000000190 -0.000000107 42 1 -0.000000319 0.000001532 -0.000000044 43 1 0.000000605 0.000001633 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001849 RMS 0.000000702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000037 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 76 139 DE= -2.23D-11 DEPred=-2.88D-11 R= 7.73D-01 Trust test= 7.73D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00248 0.00329 0.00378 0.00676 0.00952 Eigenvalues --- 0.01332 0.01567 0.01630 0.01726 0.01819 Eigenvalues --- 0.01955 0.01971 0.02004 0.02039 0.02105 Eigenvalues --- 0.02134 0.02153 0.02171 0.02198 0.02205 Eigenvalues --- 0.02209 0.02232 0.02257 0.02319 0.02382 Eigenvalues --- 0.02488 0.02541 0.02593 0.02620 0.02985 Eigenvalues --- 0.03164 0.03780 0.04719 0.05155 0.05502 Eigenvalues --- 0.05792 0.05998 0.06532 0.06952 0.07480 Eigenvalues --- 0.07575 0.08082 0.09272 0.11026 0.12334 Eigenvalues --- 0.13120 0.15025 0.15754 0.15829 0.15908 Eigenvalues --- 0.15993 0.15999 0.16006 0.16017 0.16183 Eigenvalues --- 0.16525 0.17406 0.19160 0.20260 0.21167 Eigenvalues --- 0.22003 0.22576 0.22868 0.23047 0.23856 Eigenvalues --- 0.24058 0.24517 0.24838 0.24961 0.25007 Eigenvalues --- 0.25896 0.25967 0.26156 0.26856 0.28087 Eigenvalues --- 0.29411 0.30004 0.31075 0.31324 0.32776 Eigenvalues --- 0.33239 0.33558 0.34397 0.34743 0.34953 Eigenvalues --- 0.35083 0.35224 0.35291 0.35394 0.35419 Eigenvalues --- 0.35449 0.35511 0.35668 0.35852 0.36024 Eigenvalues --- 0.36107 0.36459 0.36838 0.40530 0.42368 Eigenvalues --- 0.42539 0.43586 0.44638 0.45856 0.46596 Eigenvalues --- 0.46922 0.47927 0.48222 0.49800 0.50351 Eigenvalues --- 0.51002 0.51819 0.52255 0.52925 0.54164 Eigenvalues --- 0.54303 0.57011 0.57831 0.58749 0.60502 Eigenvalues --- 0.64526 0.68113 1.28532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.75275278D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.47758072D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29372 R2 3.24114 -0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 -0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 -0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 0.00000 0.00000 -0.00000 -0.00000 2.95666 R22 2.78150 0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 -0.00000 0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 -0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54469 R30 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 -0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 -0.00000 0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 -0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 -0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 -0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 -0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86619 0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 -0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 -0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 -0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A11 2.12358 0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 -0.00000 0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 -0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90441 -0.00000 0.00000 -0.00000 -0.00000 1.90441 A18 1.95828 -0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A20 1.90840 0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 0.00000 0.00000 0.00000 0.00000 2.01215 A23 2.00480 -0.00000 0.00000 -0.00000 -0.00000 2.00480 A24 2.11732 0.00000 0.00000 0.00000 0.00000 2.11732 A25 2.10779 -0.00000 0.00000 -0.00000 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D96 3.13519 0.00000 0.00000 0.00000 0.00000 3.13519 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D100 -0.01126 0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13370 0.00000 0.00000 0.00000 0.00000 3.13371 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.021924D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675976 5.266851 7.282243 2 9 0 -1.112110 8.030606 3.892233 3 9 0 3.895922 9.710000 3.958765 4 8 0 3.114758 5.646230 4.846707 5 1 0 3.306550 5.419897 3.914988 6 7 0 5.274083 7.430751 0.934986 7 7 0 4.410502 6.014523 2.459424 8 7 0 4.980439 7.078956 3.073782 9 7 0 2.050523 7.512675 8.466842 10 7 0 -0.484176 9.387389 15.401903 11 6 0 4.610231 6.276187 1.179761 12 6 0 5.484028 7.909624 2.148423 13 6 0 4.949460 7.185151 4.522138 14 6 0 3.544686 6.939806 5.041684 15 6 0 2.434316 8.036708 4.932852 16 6 0 1.071793 7.565199 4.585923 17 6 0 0.122048 8.444054 4.215693 18 6 0 0.362443 9.864345 4.399314 19 6 0 1.650028 10.255202 4.347620 20 6 0 2.671528 9.404772 4.441692 21 6 0 3.085507 7.562556 6.293822 22 6 0 2.306319 6.890289 7.353251 23 6 0 1.026412 5.483205 8.854807 24 6 0 1.324887 6.728191 9.334692 25 6 0 0.937755 7.281966 10.646721 26 6 0 0.400375 6.469929 11.652736 27 6 0 0.030944 7.006655 12.875465 28 6 0 0.201110 8.375255 13.112425 29 6 0 0.743935 9.195426 12.117799 30 6 0 1.108026 8.648373 10.897410 31 6 0 -0.177924 8.935557 14.378846 32 1 0 4.264331 5.609176 0.403779 33 1 0 5.980221 8.834832 2.399895 34 1 0 0.846368 6.508839 4.649428 35 1 0 -0.458759 10.489135 4.744741 36 1 0 3.720713 8.340012 6.705880 37 1 0 0.459397 4.694670 9.327261 38 1 0 0.277551 5.404652 11.490588 39 1 0 -0.383081 6.371223 13.650033 40 1 0 0.876415 10.255197 12.304027 41 1 0 1.529334 9.276658 10.121834 42 1 0 5.323225 8.167804 4.797213 43 1 0 5.598909 6.417472 4.951373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186900 0.000000 3 F 5.976223 5.282536 0.000000 4 O 2.854095 4.945977 4.232362 0.000000 5 H 3.744409 5.132336 4.330619 0.977809 0.000000 6 N 7.610289 7.063186 4.029584 4.811315 4.098186 7 N 5.594302 6.051180 4.021115 2.741114 1.921186 8 N 5.649278 6.220503 2.980230 2.945629 2.502401 9 N 2.566571 5.585477 5.343828 4.209703 5.164949 10 N 9.358096 11.606363 12.257028 11.762685 12.730271 11 C 6.846086 6.571201 4.474838 4.009959 3.148695 12 C 6.916763 6.823822 3.006788 4.244659 3.749787 13 C 4.691881 6.152577 2.793241 2.416558 2.486746 14 C 3.363177 4.919028 2.995005 1.377024 1.906902 15 C 3.710367 3.695953 2.425911 2.486927 2.940159 16 C 3.594103 2.338214 3.601278 2.814988 3.169639 17 C 4.681136 1.341161 3.988829 4.145155 4.401931 18 C 5.583332 2.407080 3.564180 5.056470 5.353079 19 C 5.787601 3.575697 2.343607 4.861805 5.129465 20 C 5.116859 4.062777 1.351119 3.806197 4.069386 21 C 2.869497 4.858671 3.274260 2.401521 3.209158 22 C 1.742964 4.996462 4.690432 2.912735 3.870939 23 C 1.715139 5.974083 7.076095 4.522459 5.441034 24 C 2.543880 6.103737 6.663482 4.951393 5.917078 25 C 3.990660 7.098275 7.705508 6.407429 7.375277 26 C 4.709116 8.059078 9.050641 7.373493 8.331937 27 C 6.084175 9.113370 10.087303 8.707562 9.671481 28 C 6.769670 9.319618 9.961058 9.179272 10.147450 29 C 6.299603 8.512440 8.761829 8.431274 9.386571 30 C 4.982639 7.374493 7.552762 7.046336 8.000674 31 C 8.201105 10.566963 11.214904 10.607691 11.575567 32 H 7.357311 6.851186 5.439707 4.589389 3.644415 33 H 7.422555 7.292120 2.745960 4.936086 4.594105 34 H 3.026962 2.593214 4.474845 2.434873 2.788851 35 H 6.186134 2.682909 4.493112 6.019481 6.368925 36 H 3.735968 5.600762 3.074770 3.328689 4.060503 37 H 2.447357 6.567925 8.110734 5.294505 6.158323 38 H 4.436750 8.158541 9.399840 7.228365 8.158724 39 H 6.782928 9.924702 11.107564 9.500477 10.454162 40 H 7.123286 8.925319 8.891460 9.047894 9.983069 41 H 4.915621 6.880247 6.616037 6.597011 7.520508 42 H 5.281413 6.500104 2.262423 3.352329 3.520837 43 H 4.705984 6.982962 3.837470 2.603224 2.706319 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193101 6.625936 6.152855 0.000000 10 N 15.693236 14.242255 13.681135 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821928 15.424068 12 C 1.321297 2.200134 1.341604 7.202010 14.610201 13 C 3.610174 2.432207 1.452574 4.906302 12.358946 14 C 4.482946 2.876430 2.439957 3.780531 11.382290 15 C 4.941092 3.756645 3.294871 3.593187 10.951847 16 C 5.568362 4.251302 4.219066 4.002775 11.078214 17 C 6.191388 5.232393 5.174110 4.760121 11.242271 18 C 6.484455 5.913635 5.553496 4.992470 11.045416 19 C 5.723405 5.400820 4.775232 4.964861 11.291815 20 C 4.792394 4.295021 3.551292 4.490826 11.405481 21 C 5.790022 4.342191 3.767399 2.407426 9.951371 22 C 7.091816 5.398527 5.049790 1.301108 8.877114 23 C 9.195608 7.255017 7.183384 2.306094 7.771035 24 C 9.308318 7.569653 7.258450 1.376635 6.866956 25 C 10.636901 8.983218 8.586846 2.458322 5.391331 26 C 11.812975 10.040194 9.744043 3.736339 4.832209 27 C 13.047812 11.342784 10.980698 4.875522 3.509434 28 C 13.225625 11.695232 11.193603 5.074033 2.595330 29 C 12.193917 10.809535 10.208901 4.227092 3.511473 30 C 10.866855 9.436266 8.869489 2.843549 4.834429 31 C 14.585136 13.101859 12.564241 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575386 16.179212 33 H 2.148496 3.228266 2.129973 7.348365 14.530861 34 H 5.852492 4.212305 4.460744 4.126782 11.210357 35 H 7.532159 6.996751 6.633725 5.386079 10.713991 36 H 6.045075 4.890409 4.045901 2.564178 9.715909 37 H 10.054731 8.032461 8.076549 3.348605 7.733900 38 H 11.852896 9.950635 9.785861 4.090260 5.633898 39 H 13.957024 12.179302 11.879618 5.838733 3.489487 40 H 12.512876 11.286686 10.589096 4.860447 3.493012 41 H 10.091020 8.812217 8.149544 2.474323 5.652045 42 H 3.932234 3.306802 2.067198 4.960438 12.152067 43 H 4.154950 2.790070 2.084566 5.113613 12.451422 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060815 3.615599 1.517732 0.000000 15 C 4.681851 4.131578 2.686965 1.564595 0.000000 16 C 5.077798 5.052509 3.896768 2.591145 1.482953 17 C 5.836122 5.771486 4.998264 3.828769 2.454961 18 C 6.425271 5.926051 5.313557 4.369466 2.813819 19 C 5.884785 5.003775 4.510202 3.881147 2.424731 20 C 4.918009 3.924883 3.181535 2.682993 1.472789 21 C 5.489366 4.801843 2.599158 1.471908 1.581489 22 C 6.617939 6.182808 3.884371 2.622851 2.681230 23 C 8.507579 8.410317 6.087606 4.796176 4.887157 24 C 8.803447 8.386698 6.042104 4.837583 4.724325 25 C 10.204019 9.658345 7.322135 6.191091 5.954631 26 C 11.289094 10.874200 8.488295 7.335768 7.193647 27 C 12.581452 12.067349 9.695449 8.585976 8.361956 28 C 12.893212 12.179302 9.887174 8.853072 8.485708 29 C 11.962895 11.113516 8.911886 7.937470 7.471511 30 C 10.598369 9.810195 7.585627 6.568565 6.140777 31 C 14.290365 13.516416 11.247608 10.248095 9.841673 32 H 1.080138 3.134247 4.462507 4.878383 5.454756 33 H 3.148375 1.079563 2.878859 4.062265 4.430159 34 H 5.124391 5.452075 4.160404 2.760529 2.221777 35 H 7.493509 6.979360 6.341506 5.358496 3.797324 36 H 5.965619 4.905602 2.759031 2.181997 2.211434 37 H 9.279676 9.333733 7.032238 5.738103 5.863477 38 H 11.218059 10.984459 8.576492 7.390483 7.388048 39 H 13.433164 13.002949 10.602686 9.479152 9.311327 40 H 12.390448 11.395969 9.304444 8.417430 7.853851 41 H 9.922471 9.004648 6.886818 5.943942 5.411285 42 H 4.143976 2.666197 1.086726 2.175073 2.895060 43 H 3.901602 3.177459 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761750 2.373265 1.346594 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640448 3.725284 4.037631 3.619205 2.644905 22 C 3.104459 4.126681 4.620542 4.559296 3.864348 23 C 4.749750 5.577264 6.283841 6.593602 6.128677 24 C 4.828607 5.531288 5.926189 6.116896 5.737506 25 C 6.068892 6.585889 6.784523 7.001866 6.783410 26 C 7.182637 7.699626 8.008473 8.321938 8.109908 27 C 8.373282 8.778728 8.951057 9.268152 9.157084 28 C 8.609037 8.897349 8.840912 9.080494 9.074386 29 C 7.713254 7.962071 7.756803 7.894290 7.917200 30 C 6.403862 6.757162 6.652799 6.765754 6.685281 31 C 9.966997 10.179451 10.037216 10.281458 10.348264 32 H 5.613256 6.302835 7.021074 6.631291 5.766135 33 H 5.521172 6.145569 6.051198 4.955971 3.929531 34 H 1.082010 2.111355 3.399435 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480134 4.377471 4.349922 3.676559 2.713126 37 H 5.576312 6.348213 7.142801 7.558700 7.137743 38 H 7.278268 7.885825 8.377484 8.742627 8.450978 39 H 9.257447 9.672567 9.916326 10.283663 10.164970 40 H 8.175781 8.322887 7.931042 7.993929 8.109375 41 H 5.812465 6.128310 5.869774 5.857787 5.795260 42 H 4.299121 5.240870 5.257939 4.248734 2.947538 43 H 4.684614 5.885938 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092761 4.721747 3.032154 2.508935 1.400089 27 C 7.277184 5.973752 4.413338 3.780067 2.421860 28 C 7.448059 6.309130 5.212714 4.271647 2.796002 29 C 6.485980 5.518660 4.950504 3.764364 2.421356 30 C 5.126642 4.133743 3.767914 2.485200 1.399609 31 C 8.826253 7.727455 6.624513 5.707399 4.231768 32 H 6.316480 7.332818 9.050959 9.468565 10.898724 33 H 5.016046 6.466416 8.799972 8.614027 9.790198 34 H 2.971211 3.096389 4.332384 4.714742 6.047611 35 H 4.850395 5.234662 6.645127 6.196269 6.860725 36 H 1.085227 2.126334 4.476437 3.904945 4.939083 37 H 4.931833 3.482611 1.080050 2.210054 2.943451 38 H 6.288684 4.841547 2.741223 2.737984 2.161548 39 H 8.219746 6.866714 5.076361 4.654756 3.404988 40 H 6.946436 6.154463 5.889951 4.632262 3.404487 41 H 4.473645 3.736779 4.030952 2.675085 2.145756 42 H 2.759265 4.155369 6.491050 6.216743 7.364359 43 H 3.070925 4.102892 6.084191 6.130032 7.410175 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925187 13.244526 13.626101 12.746475 11.371687 33 H 11.060855 12.184978 12.180625 11.044744 9.796980 34 H 7.017603 8.281330 8.690351 7.937556 6.609339 35 H 8.038192 8.858677 8.655753 7.581698 6.610489 36 H 6.244457 7.311362 7.309765 6.235527 4.948752 37 H 2.926237 4.256595 5.285914 5.303288 4.303238 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609031 9.727006 9.768410 8.695796 7.430428 43 H 8.481496 9.702608 9.978573 9.090955 7.778195 31 32 33 34 35 31 C 0.000000 32 H 15.036653 0.000000 33 H 13.469527 4.163366 0.000000 34 H 10.079668 5.524255 6.068532 0.000000 35 H 9.762605 8.060119 7.049502 4.189892 0.000000 36 H 8.627192 6.889809 4.887916 3.980459 5.092425 37 H 6.626448 9.743838 9.777977 5.032204 7.444349 38 H 4.584407 11.783614 11.266200 6.953003 8.479421 39 H 2.673774 14.058535 13.157757 9.085229 9.811583 40 H 2.675435 13.216633 11.232012 8.522265 7.679859 41 H 4.599264 10.741100 8.923785 6.170453 5.859671 42 H 11.075187 5.193274 2.573655 4.776636 6.230783 43 H 11.339744 4.807812 3.535402 4.763000 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585221 2.284102 0.000000 39 H 8.302922 4.712426 2.456400 0.000000 40 H 6.564847 6.320957 4.954605 4.299223 0.000000 41 H 4.165116 4.771868 4.293353 4.954500 2.479074 42 H 2.498141 7.499388 8.825820 10.684664 8.971264 43 H 3.209685 6.966422 8.491407 10.557132 9.544192 41 42 43 41 H 0.000000 42 H 6.631346 0.000000 43 H 7.174263 1.778603 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): 0.3240882 0.0641935 0.0618321 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 2862.2138809131 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 = 2862.1797886833 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000022 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 572. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2346 1840. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 572. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2495 1722. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001145 -0.000000206 0.000000034 2 9 -0.000000303 -0.000001796 -0.000000020 3 9 -0.000001047 0.000000780 -0.000000123 4 8 0.000000984 0.000000386 0.000000057 5 1 0.000001064 0.000000498 0.000000058 6 7 0.000000162 0.000001341 0.000000055 7 7 0.000000617 0.000000989 0.000000040 8 7 0.000000257 0.000001323 -0.000000130 9 7 0.000000107 -0.000000060 0.000000096 10 7 -0.000000772 -0.000001075 -0.000000033 11 6 0.000000585 0.000001018 0.000000021 12 6 -0.000000232 0.000001595 -0.000000066 13 6 0.000000180 0.000001342 -0.000000018 14 6 0.000000316 0.000000634 0.000000031 15 6 -0.000000375 -0.000000042 0.000000094 16 6 0.000000000 -0.000000671 0.000000032 17 6 -0.000000319 -0.000001202 -0.000000011 18 6 -0.000001232 -0.000000923 -0.000000083 19 6 -0.000001554 -0.000000398 -0.000000118 20 6 -0.000000849 0.000000168 -0.000000013 21 6 -0.000000039 0.000000496 -0.000000038 22 6 0.000000359 0.000000089 0.000000006 23 6 0.000001049 -0.000000448 0.000000129 24 6 0.000000491 -0.000000324 0.000000044 25 6 0.000000176 -0.000000515 0.000000017 26 6 0.000000674 -0.000000712 0.000000010 27 6 0.000000395 -0.000001080 0.000000007 28 6 -0.000000287 -0.000000786 -0.000000079 29 6 -0.000000704 -0.000000437 -0.000000227 30 6 -0.000000546 -0.000000403 -0.000000043 31 6 -0.000000703 -0.000000786 0.000000183 32 1 0.000000940 0.000000823 0.000000056 33 1 -0.000000690 0.000001727 -0.000000101 34 1 0.000000543 -0.000000674 0.000000047 35 1 -0.000001489 -0.000001436 -0.000000097 36 1 -0.000000379 0.000000783 -0.000000043 37 1 0.000001502 -0.000000773 0.000000118 38 1 0.000001204 -0.000000773 0.000000133 39 1 0.000000745 -0.000001066 0.000000132 40 1 -0.000001339 -0.000000438 -0.000000076 41 1 -0.000000893 -0.000000203 -0.000000040 42 1 -0.000000318 0.000001547 -0.000000058 43 1 0.000000576 0.000001691 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001796 RMS 0.000000702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000078 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 76 140 DE= 1.36D-11 DEPred=-5.02D-12 R=-2.72D+00 Trust test=-2.72D+00 RLast= 5.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00281 0.00367 0.00386 0.00712 0.00954 Eigenvalues --- 0.01338 0.01567 0.01641 0.01723 0.01819 Eigenvalues --- 0.01956 0.01971 0.02010 0.02037 0.02106 Eigenvalues --- 0.02133 0.02153 0.02171 0.02194 0.02204 Eigenvalues --- 0.02209 0.02231 0.02258 0.02321 0.02382 Eigenvalues --- 0.02487 0.02543 0.02592 0.02621 0.02983 Eigenvalues --- 0.03227 0.03838 0.04701 0.05188 0.05498 Eigenvalues --- 0.05794 0.06001 0.06536 0.06960 0.07472 Eigenvalues --- 0.07563 0.08080 0.09272 0.10993 0.12341 Eigenvalues --- 0.13108 0.15003 0.15744 0.15825 0.15908 Eigenvalues --- 0.15990 0.15999 0.16006 0.16018 0.16179 Eigenvalues --- 0.16501 0.17400 0.19060 0.20251 0.21169 Eigenvalues --- 0.22003 0.22576 0.22868 0.23049 0.23854 Eigenvalues --- 0.24058 0.24515 0.24816 0.24941 0.25006 Eigenvalues --- 0.25897 0.25958 0.26139 0.26853 0.28085 Eigenvalues --- 0.29360 0.29999 0.31034 0.31325 0.32770 Eigenvalues --- 0.33229 0.33547 0.34396 0.34741 0.34950 Eigenvalues --- 0.35080 0.35220 0.35292 0.35391 0.35419 Eigenvalues --- 0.35446 0.35513 0.35661 0.35853 0.36022 Eigenvalues --- 0.36085 0.36446 0.36816 0.40440 0.42343 Eigenvalues --- 0.42540 0.43523 0.44617 0.45855 0.46596 Eigenvalues --- 0.46877 0.47926 0.48224 0.49731 0.50340 Eigenvalues --- 0.51002 0.51567 0.52190 0.52922 0.54055 Eigenvalues --- 0.54265 0.56983 0.57835 0.58751 0.60442 Eigenvalues --- 0.64525 0.68074 1.28531 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-1.49058265D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.81195825D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 -0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 -0.00000 0.00000 -0.00000 -0.00000 2.95666 R22 2.78150 -0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80238 -0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 0.00000 0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 -0.00000 0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54469 -0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 -0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 0.00000 0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 -0.00000 0.00000 0.00000 0.00000 2.79109 R33 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 -0.00000 0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 -0.00000 0.00000 0.00000 0.00000 1.55291 A2 1.86620 -0.00000 0.00000 -0.00000 -0.00000 1.86619 A3 1.79354 0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 -0.00000 0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 -0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12358 A12 1.92772 -0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 -0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90441 -0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 -0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 0.00000 0.00000 -0.00000 -0.00000 2.00480 A24 2.11732 0.00000 0.00000 0.00000 0.00000 2.11732 A25 2.10779 -0.00000 0.00000 0.00000 0.00000 2.10779 A26 2.03243 -0.00000 0.00000 -0.00000 -0.00000 2.03243 A27 2.16533 0.00000 0.00000 -0.00000 -0.00000 2.16532 A28 1.94476 -0.00000 0.00000 -0.00000 -0.00000 1.94476 A29 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A30 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A31 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A32 2.08071 -0.00000 0.00000 0.00000 0.00000 2.08071 A33 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A34 2.11110 -0.00000 0.00000 0.00000 0.00000 2.11110 A35 2.07641 -0.00000 0.00000 0.00000 0.00000 2.07641 A36 2.07951 0.00000 0.00000 -0.00000 -0.00000 2.07951 A37 2.02342 -0.00000 0.00000 -0.00000 -0.00000 2.02342 A38 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 A39 2.17382 0.00000 0.00000 0.00000 0.00000 2.17382 A40 2.14725 0.00000 0.00000 0.00000 0.00000 2.14725 A41 2.06576 -0.00000 0.00000 0.00000 0.00000 2.06576 A42 2.12385 0.00000 0.00000 0.00000 0.00000 2.12386 A43 2.08623 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.10103 A63 2.07403 -0.00000 0.00000 0.00000 0.00000 2.07403 A64 2.08966 -0.00000 0.00000 -0.00000 -0.00000 2.08966 A65 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A66 2.09294 -0.00000 0.00000 0.00000 0.00000 2.09294 A67 2.09467 -0.00000 0.00000 0.00000 0.00000 2.09467 A68 2.09316 -0.00000 0.00000 -0.00000 -0.00000 2.09316 A69 2.09535 0.00000 0.00000 -0.00000 -0.00000 2.09534 A70 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A71 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A72 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A73 2.10722 0.00000 0.00000 -0.00000 -0.00000 2.10722 A74 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A75 2.09852 -0.00000 0.00000 -0.00000 -0.00000 2.09852 A76 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14095 A77 3.14169 0.00000 0.00000 0.00000 0.00000 3.14169 D1 0.00886 -0.00000 0.00000 0.00000 0.00000 0.00886 D2 3.13651 -0.00000 0.00000 -0.00000 -0.00000 3.13651 D3 -0.00978 0.00000 0.00000 -0.00000 -0.00000 -0.00978 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0.00000 0.00000 -0.00000 -0.00000 -0.21402 D60 -2.55878 -0.00000 0.00000 -0.00000 -0.00000 -2.55878 D61 2.28536 0.00000 0.00000 0.00000 0.00000 2.28536 D62 -0.05941 -0.00000 0.00000 0.00000 0.00000 -0.05941 D63 3.13514 -0.00000 0.00000 -0.00000 -0.00000 3.13514 D64 -0.20060 -0.00000 0.00000 -0.00000 -0.00000 -0.20060 D65 -0.02372 -0.00000 0.00000 0.00000 0.00000 -0.02372 D66 2.92372 0.00000 0.00000 0.00000 0.00000 2.92372 D67 -2.82753 0.00000 0.00000 0.00000 0.00000 -2.82753 D68 0.50822 0.00000 0.00000 0.00000 0.00000 0.50822 D69 0.50432 0.00000 0.00000 0.00000 0.00000 0.50432 D70 -2.44311 0.00000 0.00000 0.00000 0.00000 -2.44311 D71 -0.26954 0.00000 0.00000 0.00000 0.00000 -0.26954 D72 2.66466 0.00000 0.00000 -0.00000 -0.00000 2.66466 D73 2.75024 -0.00000 0.00000 -0.00000 -0.00000 2.75024 D74 -0.25929 -0.00000 0.00000 -0.00000 -0.00000 -0.25929 D75 -0.08366 -0.00000 0.00000 -0.00003 -0.00003 -0.08369 D76 3.04325 -0.00000 0.00000 -0.00003 -0.00003 3.04322 D77 1.24515 0.00000 0.00000 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3.13519 0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 0.00000 -0.00000 -0.00000 -0.01127 D101 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 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 0.000037 0.000004 NO Predicted change in Energy=-3.971797D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675916 5.266874 7.282226 2 9 0 -1.112104 8.030603 3.892160 3 9 0 3.895925 9.709997 3.958762 4 8 0 3.114747 5.646232 4.846712 5 1 0 3.306538 5.419902 3.914993 6 7 0 5.274127 7.430739 0.935009 7 7 0 4.410499 6.014530 2.459437 8 7 0 4.980446 7.078954 3.073800 9 7 0 2.050503 7.512683 8.466842 10 7 0 -0.484109 9.387360 15.401944 11 6 0 4.610252 6.276188 1.179776 12 6 0 5.484062 7.909612 2.148447 13 6 0 4.949452 7.185151 4.522156 14 6 0 3.544673 6.939810 5.041689 15 6 0 2.434305 8.036711 4.932840 16 6 0 1.071787 7.565200 4.585891 17 6 0 0.122048 8.444053 4.215641 18 6 0 0.362439 9.864345 4.399258 19 6 0 1.650025 10.255200 4.347583 20 6 0 2.671525 9.404773 4.441675 21 6 0 3.085479 7.562565 6.293818 22 6 0 2.306285 6.890301 7.353245 23 6 0 1.026363 5.483225 8.854796 24 6 0 1.324862 6.728202 9.334690 25 6 0 0.937748 7.281969 10.646727 26 6 0 0.400413 6.469920 11.652756 27 6 0 0.031000 7.006638 12.875494 28 6 0 0.201140 8.375243 13.112449 29 6 0 0.743920 9.195425 12.117808 30 6 0 1.107993 8.648381 10.897411 31 6 0 -0.177873 8.935536 14.378879 32 1 0 4.264351 5.609181 0.403791 33 1 0 5.980267 8.834811 2.399926 34 1 0 0.846361 6.508840 4.649396 35 1 0 -0.458768 10.489137 4.744670 36 1 0 3.720682 8.340022 6.705881 37 1 0 0.459336 4.694696 9.327246 38 1 0 0.277614 5.404639 11.490612 39 1 0 -0.382988 6.371197 13.650074 40 1 0 0.876380 10.255200 12.304032 41 1 0 1.529268 9.276675 10.121824 42 1 0 5.323216 8.167804 4.797233 43 1 0 5.598896 6.417472 4.951400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186888 0.000000 3 F 5.976219 5.282533 0.000000 4 O 2.854098 4.945974 4.232361 0.000000 5 H 3.744410 5.132317 4.330613 0.977809 0.000000 6 N 7.610296 7.063181 4.029583 4.811321 4.098192 7 N 5.594303 6.051148 4.021100 2.741113 1.921186 8 N 5.649283 6.220492 2.980223 2.945631 2.502404 9 N 2.566571 5.585521 5.343834 4.209702 5.164948 10 N 9.358094 11.606477 12.257047 11.762683 12.730270 11 C 6.846089 6.571176 4.474826 4.009962 3.148699 12 C 6.916771 6.823825 3.006793 4.244664 3.749794 13 C 4.691888 6.152573 2.793238 2.416558 2.486749 14 C 3.363179 4.919027 2.995004 1.377024 1.906901 15 C 3.710359 3.695953 2.425912 2.486927 2.940151 16 C 3.594092 2.338214 3.601278 2.814986 3.169624 17 C 4.681123 1.341161 3.988828 4.145153 4.401914 18 C 5.583320 2.407081 3.564181 5.056470 5.353065 19 C 5.787590 3.575696 2.343607 4.861802 5.129452 20 C 5.116852 4.062777 1.351119 3.806196 4.069377 21 C 2.869497 4.858675 3.274259 2.401521 3.209156 22 C 1.742964 4.996477 4.690432 2.912735 3.870938 23 C 1.715139 5.974105 7.076096 4.522461 5.441035 24 C 2.543879 6.103784 6.663488 4.951392 5.917077 25 C 3.990659 7.098346 7.705518 6.407428 7.375276 26 C 4.709115 8.059175 9.050649 7.373487 8.331931 27 C 6.084174 9.113478 10.087314 8.707556 9.671476 28 C 6.769668 9.319716 9.961073 9.179270 10.147449 29 C 6.299601 8.512515 8.761846 8.431276 9.386573 30 C 4.982638 7.374552 7.552777 7.046340 8.000677 31 C 8.201104 10.567070 11.214922 10.607690 11.575566 32 H 7.357312 6.851151 5.439692 4.589391 3.644417 33 H 7.422565 7.292136 2.745979 4.936092 4.594112 34 H 3.026952 2.593213 4.474843 2.434872 2.788836 35 H 6.186121 2.682911 4.493113 6.019480 6.368911 36 H 3.735971 5.600767 3.074769 3.328689 4.060502 37 H 2.447358 6.567942 8.110734 5.294508 6.158325 38 H 4.436749 8.158644 9.399843 7.228354 8.158714 39 H 6.782927 9.924824 11.107574 9.500468 10.454155 40 H 7.123285 8.925385 8.891481 9.047900 9.983074 41 H 4.915620 6.880280 6.616053 6.597019 7.520514 42 H 5.281418 6.500102 2.262421 3.352329 3.520839 43 H 4.705996 6.982958 3.837468 2.603223 2.706325 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193106 6.625931 6.152852 0.000000 10 N 15.693243 14.242249 13.681127 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821928 15.424071 12 C 1.321297 2.200134 1.341604 7.202013 14.610201 13 C 3.610174 2.432208 1.452575 4.906295 12.358928 14 C 4.482950 2.876425 2.439957 3.780530 11.382288 15 C 4.941097 3.756631 3.294869 3.593200 10.951874 16 C 5.568364 4.251280 4.219060 4.002802 11.078271 17 C 6.191386 5.232365 5.174101 4.760158 11.242359 18 C 6.484453 5.913609 5.553488 4.992506 11.045508 19 C 5.723404 5.400796 4.775224 4.964885 11.291881 20 C 4.792395 4.295002 3.551286 4.490840 11.405517 21 C 5.790026 4.342185 3.767399 2.407425 9.951371 22 C 7.091820 5.398523 5.049790 1.301108 8.877114 23 C 9.195615 7.255017 7.183386 2.306094 7.771033 24 C 9.308324 7.569649 7.258447 1.376635 6.866956 25 C 10.636907 8.983213 8.586841 2.458322 5.391330 26 C 11.812975 10.040184 9.744029 3.736335 4.832209 27 C 13.047813 11.342774 10.980685 4.875519 3.509434 28 C 13.225631 11.695227 11.193596 5.074033 2.595330 29 C 12.193928 10.809534 10.208902 4.227095 3.511474 30 C 10.866866 9.436266 8.869491 2.843554 4.834429 31 C 14.585142 13.101853 12.564234 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575386 16.179219 33 H 2.148496 3.228266 2.129973 7.348370 14.530862 34 H 5.852493 4.212285 4.460739 4.126810 11.210411 35 H 7.532157 6.996725 6.633717 5.386120 10.714105 36 H 6.045077 4.890404 4.045900 2.564171 9.715899 37 H 10.054740 8.032462 8.076553 3.348605 7.733895 38 H 11.852889 9.950619 9.785841 4.090253 5.633898 39 H 13.957022 12.179289 11.879601 5.838729 3.489487 40 H 12.512892 11.286689 10.589102 4.860452 3.493012 41 H 10.091037 8.812222 8.149555 2.474332 5.652045 42 H 3.932233 3.306802 2.067198 4.960429 12.152046 43 H 4.154947 2.790078 2.084567 5.113600 12.451387 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060815 3.615604 1.517732 0.000000 15 C 4.681845 4.131587 2.686965 1.564595 0.000000 16 C 5.077785 5.052516 3.896766 2.591145 1.482953 17 C 5.836102 5.771491 4.998261 3.828768 2.454961 18 C 6.425251 5.926057 5.313556 4.369467 2.813820 19 C 5.884767 5.003781 4.510199 3.881145 2.424730 20 C 4.917996 3.924890 3.181533 2.682992 1.472790 21 C 5.489365 4.801848 2.599158 1.471908 1.581488 22 C 6.617939 6.182813 3.884371 2.622852 2.681232 23 C 8.507583 8.410324 6.087606 4.796177 4.887160 24 C 8.803449 8.386701 6.042097 4.837582 4.724335 25 C 10.204020 9.658347 7.322125 6.191089 5.954647 26 C 11.289091 10.874194 8.488273 7.335761 7.193666 27 C 12.581451 12.067343 9.695426 8.585969 8.361978 28 C 12.893214 12.179302 9.887159 8.853070 8.485731 29 C 11.962901 11.113524 8.911881 7.937473 7.471532 30 C 10.598374 9.810205 7.585626 6.568570 6.140794 31 C 14.290367 13.516416 11.247591 10.248093 9.841699 32 H 1.080138 3.134247 4.462508 4.878381 5.454746 33 H 3.148375 1.079562 2.878857 4.062273 4.430176 34 H 5.124379 5.452080 4.160402 2.760529 2.221777 35 H 7.493488 6.979366 6.341504 5.358496 3.797324 36 H 5.965616 4.905605 2.759032 2.181997 2.211434 37 H 9.279681 9.333740 7.032240 5.738105 5.863478 38 H 11.218052 10.984445 8.576460 7.390469 7.388064 39 H 13.433160 13.002939 10.602657 9.479143 9.311351 40 H 12.390457 11.395983 9.304446 8.417437 7.853872 41 H 9.922480 9.004665 6.886829 5.943953 5.411299 42 H 4.143975 2.666196 1.086726 2.175073 2.895061 43 H 3.901606 3.177454 1.093324 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761748 2.373263 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332495 0.000000 21 C 2.640450 3.725287 4.037634 3.619205 2.644905 22 C 3.104468 4.126693 4.620553 4.559301 3.864351 23 C 4.749761 5.577279 6.283854 6.593608 6.128681 24 C 4.828633 5.531326 5.926224 6.116918 5.737519 25 C 6.068930 6.585945 6.784578 7.001903 6.783431 26 C 7.182685 7.699700 8.008545 8.321985 8.109932 27 C 8.373335 8.778810 8.951140 9.268207 9.157113 28 C 8.609087 8.897426 8.840991 9.080549 9.074417 29 C 7.713294 7.962131 7.756867 7.894336 7.917228 30 C 6.403895 6.757210 6.652849 6.765790 6.685304 31 C 9.967050 10.179535 10.037303 10.281519 10.348299 32 H 5.613237 6.302806 7.021046 6.631266 5.766118 33 H 5.521189 6.145587 6.051219 4.955993 3.929551 34 H 1.082010 2.111355 3.399435 3.843459 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480137 4.377475 4.349927 3.676561 2.713126 37 H 5.576320 6.348225 7.142810 7.558703 7.137746 38 H 7.278318 7.885901 8.377557 8.742672 8.450999 39 H 9.257507 9.672659 9.916417 10.283723 10.165001 40 H 8.175817 8.322941 7.931100 7.993974 8.109404 41 H 5.812485 6.128338 5.869804 5.857811 5.795278 42 H 4.299121 5.240869 5.257940 4.248733 2.947537 43 H 4.684612 5.885935 6.293351 5.539525 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540541 1.475790 0.000000 26 C 6.092756 4.721744 3.032155 2.508934 1.400089 27 C 7.277180 5.973750 4.413338 3.780066 2.421859 28 C 7.448059 6.309129 5.212712 4.271646 2.796001 29 C 6.485984 5.518663 4.950500 3.764364 2.421356 30 C 5.126647 4.133746 3.767911 2.485200 1.399609 31 C 8.826252 7.727455 6.624510 5.707398 4.231768 32 H 6.316476 7.332817 9.050962 9.468567 10.898727 33 H 5.016055 6.466424 8.799980 8.614032 9.790201 34 H 2.971214 3.096400 4.332398 4.714770 6.047649 35 H 4.850398 5.234672 6.645141 6.196309 6.860790 36 H 1.085227 2.126333 4.476436 3.904940 4.939075 37 H 4.931834 3.482612 1.080050 2.210053 2.943449 38 H 6.288674 4.841539 2.741228 2.737982 2.161548 39 H 8.219740 6.866710 5.076363 4.654755 3.404988 40 H 6.946443 6.154467 5.889947 4.632262 3.404487 41 H 4.473655 3.736785 4.030947 2.675085 2.145756 42 H 2.759265 4.155368 6.491049 6.216735 7.364347 43 H 3.070926 4.102891 6.084191 6.130020 7.410155 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787122 2.409020 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925188 13.244528 13.626106 12.746481 11.371693 33 H 11.060848 12.184971 12.180626 11.044754 9.796992 34 H 7.017652 8.281383 8.690399 7.937595 6.609370 35 H 8.038280 8.858779 8.655850 7.581774 6.610547 36 H 6.244441 7.311347 7.309756 6.235526 4.948753 37 H 2.926242 4.256596 5.285910 5.303281 4.303231 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405001 3.871143 40 H 3.870278 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609006 9.726980 9.768393 8.695790 7.430425 43 H 8.481459 9.702569 9.978544 9.090941 7.778188 31 32 33 34 35 31 C 0.000000 32 H 15.036658 0.000000 33 H 13.469527 4.163366 0.000000 34 H 10.079720 5.524238 6.068546 0.000000 35 H 9.762713 8.060090 7.049524 4.189892 0.000000 36 H 8.627182 6.889805 4.887923 3.980462 5.092430 37 H 6.626444 9.743843 9.777986 5.032216 7.444358 38 H 4.584408 11.783612 11.266184 6.953055 8.479511 39 H 2.673774 14.058536 13.157745 9.085288 9.811697 40 H 2.675435 13.216641 11.232030 8.522299 7.679929 41 H 4.599264 10.741106 8.923808 6.170473 5.859704 42 H 11.075167 5.193273 2.573655 4.776635 6.230785 43 H 11.339712 4.807817 3.535392 4.762998 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585199 2.284118 0.000000 39 H 8.302903 4.712431 2.456401 0.000000 40 H 6.564851 6.320948 4.954606 4.299223 0.000000 41 H 4.165127 4.771859 4.293353 4.954501 2.479074 42 H 2.498141 7.499388 8.825786 10.684631 8.971265 43 H 3.209686 6.966424 8.491358 10.557083 9.544187 41 42 43 41 H 0.000000 42 H 6.631357 0.000000 43 H 7.174273 1.778603 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): 0.3240870 0.0641933 0.0618320 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 2862.2128551986 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 = 2862.1787629826 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000054 0.000032 -0.000023 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1533. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 3453 2676. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1533. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2774 1246. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001146 -0.000000359 0.000000128 2 9 -0.000000229 -0.000001788 0.000000068 3 9 -0.000001163 0.000000839 -0.000000082 4 8 0.000000943 0.000000484 0.000000043 5 1 0.000001137 0.000000399 0.000000127 6 7 -0.000000149 0.000001519 -0.000000187 7 7 0.000000876 0.000000992 -0.000000032 8 7 0.000000180 0.000001382 0.000000165 9 7 0.000000017 -0.000000018 -0.000000005 10 7 -0.000000841 -0.000001019 -0.000000091 11 6 0.000000646 0.000000943 0.000000185 12 6 -0.000000142 0.000001301 0.000000004 13 6 0.000000115 0.000001331 -0.000000083 14 6 0.000000211 0.000000625 -0.000000131 15 6 -0.000000056 0.000000271 -0.000000170 16 6 -0.000000104 -0.000000602 0.000000028 17 6 -0.000000592 -0.000001135 -0.000000027 18 6 -0.000001120 -0.000001136 -0.000000044 19 6 -0.000001160 -0.000000195 -0.000000113 20 6 -0.000001214 0.000000069 -0.000000105 21 6 0.000000063 0.000000275 0.000000136 22 6 0.000000418 0.000000156 0.000000075 23 6 0.000001265 -0.000000483 -0.000000030 24 6 0.000000412 -0.000000307 0.000000052 25 6 0.000000239 -0.000000405 0.000000039 26 6 0.000000654 -0.000000679 -0.000000023 27 6 0.000000352 -0.000000675 0.000000134 28 6 -0.000000331 -0.000000832 -0.000000101 29 6 -0.000000821 -0.000000566 0.000000100 30 6 -0.000000478 -0.000000571 -0.000000074 31 6 -0.000000610 -0.000000944 0.000000103 32 1 0.000000929 0.000000831 -0.000000002 33 1 -0.000000666 0.000001865 -0.000000065 34 1 0.000000511 -0.000000868 0.000000064 35 1 -0.000001547 -0.000001394 -0.000000074 36 1 -0.000000403 0.000000861 -0.000000060 37 1 0.000001493 -0.000000801 0.000000137 38 1 0.000001149 -0.000000836 0.000000082 39 1 0.000000667 -0.000001036 0.000000078 40 1 -0.000001302 -0.000000450 -0.000000067 41 1 -0.000000789 -0.000000190 -0.000000115 42 1 -0.000000321 0.000001525 -0.000000034 43 1 0.000000614 0.000001618 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001865 RMS 0.000000704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000055 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 76 141 DE= 1.82D-12 DEPred=-3.97D-11 R=-4.58D-02 Trust test=-4.58D-02 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00260 0.00336 0.00379 0.00698 0.00946 Eigenvalues --- 0.01331 0.01567 0.01633 0.01722 0.01819 Eigenvalues --- 0.01952 0.01971 0.01999 0.02038 0.02105 Eigenvalues --- 0.02133 0.02153 0.02171 0.02198 0.02206 Eigenvalues --- 0.02209 0.02231 0.02256 0.02321 0.02382 Eigenvalues --- 0.02488 0.02543 0.02593 0.02620 0.02987 Eigenvalues --- 0.03151 0.03795 0.04726 0.05189 0.05494 Eigenvalues --- 0.05794 0.05993 0.06531 0.06962 0.07474 Eigenvalues --- 0.07566 0.08080 0.09272 0.11005 0.12312 Eigenvalues --- 0.13104 0.15009 0.15748 0.15824 0.15908 Eigenvalues --- 0.15991 0.15999 0.16006 0.16018 0.16179 Eigenvalues --- 0.16515 0.17383 0.19118 0.20261 0.21174 Eigenvalues --- 0.22003 0.22576 0.22868 0.23048 0.23856 Eigenvalues --- 0.24059 0.24515 0.24820 0.24955 0.25004 Eigenvalues --- 0.25897 0.25965 0.26141 0.26856 0.28088 Eigenvalues --- 0.29367 0.29996 0.31025 0.31324 0.32744 Eigenvalues --- 0.33227 0.33547 0.34397 0.34741 0.34954 Eigenvalues --- 0.35080 0.35223 0.35290 0.35387 0.35420 Eigenvalues --- 0.35444 0.35511 0.35666 0.35851 0.36020 Eigenvalues --- 0.36095 0.36443 0.36807 0.40455 0.42362 Eigenvalues --- 0.42540 0.43569 0.44633 0.45855 0.46596 Eigenvalues --- 0.46903 0.47925 0.48223 0.49755 0.50332 Eigenvalues --- 0.50988 0.51647 0.52180 0.52925 0.54148 Eigenvalues --- 0.54297 0.57026 0.57834 0.58734 0.60475 Eigenvalues --- 0.64523 0.68106 1.28530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-5.81837776D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.60116062D-03 Quartic linear search produced a step of -0.58518. Iteration 1 RMS(Cart)= 0.00002383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29372 R2 3.24114 -0.00000 -0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 -0.00000 -0.00000 0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 -0.00000 0.00000 -0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 0.00000 -0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 0.00000 -0.00000 0.00000 -0.00000 2.80238 R24 2.78317 0.00000 -0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 0.00000 0.00000 -0.00000 0.00000 2.98858 R26 2.54340 0.00000 0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 0.00000 -0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54469 R30 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 -0.00000 0.00000 -0.00000 0.00000 2.51805 R32 2.79109 -0.00000 -0.00000 0.00000 0.00000 2.79109 R33 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 0.00000 0.00000 -0.00000 0.00000 2.58372 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 0.00000 0.00000 -0.00000 0.00000 2.78884 R37 2.64578 -0.00000 0.00000 -0.00000 0.00000 2.64578 R38 2.64488 -0.00000 -0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 -0.00000 -0.00000 0.00000 -0.00000 2.64438 R42 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 -0.00000 -0.00000 0.00000 -0.00000 2.64333 R44 2.71321 0.00000 -0.00000 0.00000 0.00000 2.71321 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 -0.00000 -0.00000 -0.00000 -0.00000 1.55291 A2 1.86619 0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 -0.00000 -0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 -0.00000 -0.00000 0.00000 -0.00000 1.90881 A6 2.09514 0.00000 -0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 -0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 0.00000 0.00000 -0.00000 0.00000 2.00206 A10 2.15754 -0.00000 -0.00000 -0.00000 -0.00000 2.15754 A11 2.12358 0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 -0.00000 -0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 -0.00000 -0.00000 0.00000 0.00000 2.14420 A15 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90441 -0.00000 -0.00000 -0.00000 -0.00000 1.90441 A18 1.95828 -0.00000 -0.00000 0.00000 0.00000 1.95828 A19 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 0.00000 0.00000 0.00000 0.00000 2.01215 A23 2.00480 -0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11732 -0.00000 -0.00000 0.00000 0.00000 2.11733 A25 2.10779 0.00000 -0.00000 -0.00000 -0.00000 2.10779 A26 2.03243 -0.00000 0.00000 -0.00000 -0.00000 2.03243 A27 2.16532 0.00000 0.00000 -0.00000 0.00000 2.16532 A28 1.94476 -0.00000 0.00000 0.00000 0.00000 1.94476 A29 2.07638 -0.00000 -0.00000 -0.00000 -0.00000 2.07638 A30 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A31 2.10027 -0.00000 -0.00000 0.00000 -0.00000 2.10027 A32 2.08071 0.00000 -0.00000 -0.00000 -0.00000 2.08071 A33 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A34 2.11110 -0.00000 -0.00000 -0.00000 -0.00000 2.11110 A35 2.07641 0.00000 -0.00000 0.00000 -0.00000 2.07641 A36 2.07951 -0.00000 0.00000 -0.00000 0.00000 2.07951 A37 2.02342 0.00000 0.00000 0.00000 0.00000 2.02342 A38 2.06780 -0.00000 -0.00000 -0.00000 -0.00000 2.06780 A39 2.17382 -0.00000 -0.00000 -0.00000 -0.00000 2.17382 A40 2.14725 -0.00000 -0.00000 0.00000 -0.00000 2.14725 A41 2.06576 0.00000 -0.00000 -0.00000 -0.00000 2.06576 A42 2.12386 -0.00000 -0.00000 -0.00000 -0.00000 2.12385 A43 2.08623 0.00000 0.00000 0.00000 0.00000 2.08623 A44 2.19223 -0.00000 0.00000 -0.00000 -0.00000 2.19223 A45 2.03031 0.00000 0.00000 -0.00000 0.00000 2.03031 A46 2.13710 -0.00000 -0.00000 -0.00000 -0.00000 2.13710 A47 1.93155 -0.00000 -0.00000 0.00000 -0.00000 1.93155 A48 1.94176 0.00000 0.00000 0.00000 0.00000 1.94176 A49 1.99250 0.00000 -0.00000 0.00000 -0.00000 1.99250 A50 2.19632 -0.00000 -0.00000 -0.00000 -0.00000 2.19631 A51 2.09429 0.00000 0.00000 0.00000 0.00000 2.09429 A52 1.93264 0.00000 0.00000 0.00000 0.00000 1.93264 A53 2.10343 -0.00000 -0.00000 -0.00000 -0.00000 2.10343 A54 2.24705 -0.00000 0.00000 -0.00000 0.00000 2.24705 A55 1.99622 -0.00000 -0.00000 -0.00000 -0.00000 1.99621 A56 2.07704 0.00000 -0.00000 -0.00000 -0.00000 2.07704 A57 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A58 2.11982 0.00000 0.00000 0.00000 0.00000 2.11982 A59 2.08709 0.00000 -0.00000 0.00000 -0.00000 2.08709 A60 2.07627 -0.00000 -0.00000 -0.00000 -0.00000 2.07627 A61 2.10805 0.00000 0.00000 0.00000 0.00000 2.10805 A62 2.10103 -0.00000 0.00000 0.00000 0.00000 2.10103 A63 2.07403 -0.00000 -0.00000 -0.00000 -0.00000 2.07403 A64 2.08966 0.00000 0.00000 -0.00000 0.00000 2.08966 A65 2.10057 0.00000 -0.00000 0.00000 -0.00000 2.10057 A66 2.09294 -0.00000 -0.00000 -0.00000 -0.00000 2.09294 A67 2.09467 -0.00000 -0.00000 -0.00000 -0.00000 2.09467 A68 2.09316 -0.00000 0.00000 -0.00000 -0.00000 2.09316 A69 2.09534 0.00000 0.00000 0.00000 0.00000 2.09535 A70 2.09046 0.00000 0.00000 -0.00000 0.00000 2.09046 A71 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A72 2.10013 0.00000 -0.00000 0.00000 -0.00000 2.10013 A73 2.10722 0.00000 0.00000 0.00000 0.00000 2.10722 A74 2.07744 -0.00000 -0.00000 -0.00000 -0.00000 2.07744 A75 2.09852 0.00000 0.00000 -0.00000 -0.00000 2.09852 A76 3.14095 0.00000 0.00000 -0.00000 0.00000 3.14095 A77 3.14169 -0.00000 -0.00000 0.00000 -0.00000 3.14169 D1 0.00886 0.00000 -0.00000 -0.00000 -0.00000 0.00885 D2 3.13651 0.00000 0.00000 -0.00000 -0.00000 3.13651 D3 -0.00978 0.00000 0.00000 0.00000 0.00000 -0.00978 D4 3.12066 -0.00000 0.00000 0.00000 0.00000 3.12066 D5 -0.84429 0.00000 0.00001 0.00000 0.00001 -0.84428 D6 1.69927 0.00000 0.00001 0.00001 0.00001 1.69929 D7 2.92277 0.00000 0.00001 0.00001 0.00001 2.92278 D8 -0.00841 0.00000 0.00000 -0.00000 0.00000 -0.00841 D9 3.13385 0.00000 0.00000 -0.00000 0.00000 3.13385 D10 0.00782 -0.00000 -0.00000 0.00000 -0.00000 0.00782 D11 -3.12800 0.00000 -0.00000 -0.00000 -0.00000 -3.12800 D12 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D13 3.12076 -0.00000 -0.00000 -0.00000 -0.00000 3.12076 D14 0.00545 -0.00000 -0.00000 -0.00000 -0.00000 0.00545 D15 -3.13680 0.00000 0.00000 -0.00000 -0.00000 -3.13680 D16 -0.00509 0.00000 0.00000 -0.00000 0.00000 -0.00509 D17 3.13099 -0.00000 0.00000 0.00000 0.00000 3.13099 D18 -3.12316 0.00000 0.00000 0.00000 0.00000 -3.12316 D19 0.01292 -0.00000 0.00000 0.00000 0.00000 0.01293 D20 -0.84888 -0.00000 -0.00001 -0.00000 -0.00001 -0.84889 D21 -2.99767 -0.00000 -0.00001 -0.00000 -0.00001 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0.00000 -0.03816 D40 -2.58610 -0.00000 -0.00000 0.00000 0.00000 -2.58610 D41 2.45220 0.00000 0.00000 0.00000 0.00000 2.45221 D42 -0.09573 0.00000 0.00000 0.00000 0.00000 -0.09573 D43 0.07595 -0.00000 -0.00000 -0.00000 -0.00000 0.07595 D44 2.66617 0.00000 0.00000 -0.00000 0.00000 2.66618 D45 -2.38827 -0.00000 -0.00000 0.00000 -0.00000 -2.38828 D46 0.20195 0.00000 0.00000 0.00000 0.00000 0.20195 D47 -2.91367 -0.00000 -0.00000 0.00000 -0.00000 -2.91367 D48 0.24498 -0.00000 -0.00000 0.00000 0.00000 0.24498 D49 -0.29316 0.00000 0.00000 0.00000 0.00000 -0.29316 D50 2.86549 0.00000 0.00000 0.00000 0.00000 2.86550 D51 2.25701 -0.00000 -0.00000 0.00000 0.00000 2.25701 D52 -0.86753 0.00000 -0.00000 0.00000 0.00000 -0.86753 D53 0.09158 0.00000 0.00000 -0.00000 -0.00000 0.09157 D54 3.10549 0.00000 0.00000 -0.00000 -0.00000 3.10549 D55 -2.48192 -0.00000 -0.00000 -0.00000 -0.00000 -2.48192 D56 0.53199 0.00000 -0.00000 -0.00000 -0.00000 0.53199 D57 1.25761 0.00000 0.00000 -0.00000 -0.00000 1.25761 D58 -2.01166 0.00000 0.00000 -0.00000 -0.00000 -2.01166 D59 -0.21402 0.00000 0.00000 -0.00000 0.00000 -0.21402 D60 -2.55878 0.00000 0.00000 -0.00000 0.00000 -2.55878 D61 2.28536 -0.00000 -0.00000 0.00000 -0.00000 2.28536 D62 -0.05941 0.00000 -0.00000 0.00000 0.00000 -0.05940 D63 3.13514 0.00000 0.00000 -0.00000 0.00000 3.13514 D64 -0.20060 0.00000 0.00000 -0.00000 0.00000 -0.20060 D65 -0.02372 0.00000 -0.00000 0.00000 -0.00000 -0.02372 D66 2.92372 0.00000 -0.00000 -0.00000 -0.00000 2.92372 D67 -2.82753 -0.00000 -0.00000 -0.00000 -0.00000 -2.82753 D68 0.50822 -0.00000 -0.00000 -0.00000 -0.00000 0.50822 D69 0.50432 -0.00000 -0.00000 -0.00000 -0.00000 0.50432 D70 -2.44311 -0.00000 -0.00000 -0.00000 -0.00000 -2.44311 D71 -0.26954 -0.00000 -0.00000 -0.00000 -0.00000 -0.26954 D72 2.66466 -0.00000 0.00000 -0.00000 0.00000 2.66466 D73 2.75024 0.00000 0.00000 0.00000 0.00000 2.75024 D74 -0.25929 0.00000 0.00000 0.00000 0.00000 -0.25929 D75 -0.08369 0.00000 0.00002 0.00001 0.00003 -0.08366 D76 3.04322 0.00000 0.00002 0.00001 0.00003 3.04324 D77 1.24513 0.00000 0.00001 0.00001 0.00003 1.24515 D78 -1.91115 0.00000 0.00002 0.00001 0.00002 -1.91112 D79 -2.69731 -0.00000 0.00001 0.00001 0.00002 -2.69728 D80 0.42960 0.00000 0.00001 0.00001 0.00002 0.42962 D81 0.00920 -0.00000 -0.00000 -0.00000 -0.00000 0.00920 D82 3.13985 -0.00000 -0.00000 0.00000 -0.00000 3.13985 D83 -3.12008 0.00000 -0.00000 -0.00000 -0.00000 -3.12008 D84 0.01057 -0.00000 -0.00000 0.00000 -0.00000 0.01057 D85 -2.95254 -0.00000 -0.00003 -0.00000 -0.00003 -2.95257 D86 0.18977 -0.00000 -0.00003 -0.00000 -0.00003 0.18974 D87 0.20045 -0.00000 -0.00003 -0.00000 -0.00003 0.20042 D88 -2.94043 -0.00000 -0.00003 -0.00000 -0.00003 -2.94045 D89 -3.13180 0.00000 0.00000 -0.00000 -0.00000 -3.13180 D90 0.02286 0.00000 -0.00000 -0.00000 -0.00000 0.02285 D91 0.00907 0.00000 -0.00000 -0.00000 -0.00000 0.00907 D92 -3.11945 -0.00000 -0.00000 -0.00000 -0.00000 -3.11946 D93 3.13372 -0.00000 -0.00000 0.00000 -0.00000 3.13372 D94 -0.00710 -0.00000 -0.00000 0.00000 0.00000 -0.00710 D95 -0.00717 -0.00000 0.00000 0.00000 0.00000 -0.00717 D96 3.13519 0.00000 0.00000 0.00000 0.00000 3.13519 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 -0.00000 -0.00000 0.00000 -0.00000 -3.13999 D99 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D100 -0.01127 0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 -0.00000 0.00000 -0.00000 -3.13956 D103 3.13370 0.00000 0.00000 -0.00000 0.00000 3.13370 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 -0.00000 -0.00000 -0.00000 -0.00000 -3.13986 D107 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D108 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D109 0.00100 -0.00000 -0.00000 0.00000 0.00000 0.00100 D110 -3.14138 -0.00000 -0.00000 0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 -0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 -0.00000 -0.00000 -0.00000 0.00191 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 0.000024 0.000004 NO Predicted change in Energy=-1.625220D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675963 5.266856 7.282240 2 9 0 -1.112109 8.030613 3.892209 3 9 0 3.895926 9.709999 3.958765 4 8 0 3.114749 5.646233 4.846706 5 1 0 3.306543 5.419900 3.914988 6 7 0 5.274099 7.430743 0.934993 7 7 0 4.410501 6.014522 2.459428 8 7 0 4.980441 7.078952 3.073788 9 7 0 2.050512 7.512679 8.466841 10 7 0 -0.484154 9.387377 15.401917 11 6 0 4.610239 6.276183 1.179766 12 6 0 5.484039 7.909617 2.148431 13 6 0 4.949455 7.185149 4.522143 14 6 0 3.544679 6.939808 5.041684 15 6 0 2.434312 8.036712 4.932849 16 6 0 1.071790 7.565205 4.585914 17 6 0 0.122048 8.444060 4.215676 18 6 0 0.362445 9.864351 4.399294 19 6 0 1.650031 10.255205 4.347606 20 6 0 2.671529 9.404775 4.441687 21 6 0 3.085497 7.562559 6.293820 22 6 0 2.306307 6.890293 7.353249 23 6 0 1.026402 5.483209 8.854806 24 6 0 1.324879 6.728194 9.334691 25 6 0 0.937751 7.281967 10.646722 26 6 0 0.400393 6.469925 11.652745 27 6 0 0.030968 7.006647 12.875477 28 6 0 0.201119 8.375250 13.112433 29 6 0 0.743921 9.195426 12.117799 30 6 0 1.108006 8.648377 10.897408 31 6 0 -0.177908 8.935549 14.378858 32 1 0 4.264340 5.609174 0.403783 33 1 0 5.980236 8.834822 2.399905 34 1 0 0.846362 6.508845 4.649420 35 1 0 -0.458758 10.489144 4.744714 36 1 0 3.720705 8.340013 6.705881 37 1 0 0.459387 4.694673 9.327261 38 1 0 0.277583 5.404645 11.490600 39 1 0 -0.383038 6.371211 13.650051 40 1 0 0.876389 10.255200 12.304024 41 1 0 1.529298 9.276666 10.121826 42 1 0 5.323222 8.167801 4.797220 43 1 0 5.598901 6.417469 4.951383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186908 0.000000 3 F 5.976223 5.282535 0.000000 4 O 2.854095 4.945974 4.232360 0.000000 5 H 3.744410 5.132331 4.330617 0.977809 0.000000 6 N 7.610291 7.063187 4.029586 4.811316 4.098186 7 N 5.594302 6.051173 4.021113 2.741114 1.921185 8 N 5.649278 6.220501 2.980229 2.945629 2.502400 9 N 2.566571 5.585489 5.343830 4.209703 5.164950 10 N 9.358096 11.606400 12.257035 11.762685 12.730271 11 C 6.846087 6.571197 4.474838 4.009960 3.148695 12 C 6.916765 6.823824 3.006791 4.244659 3.749787 13 C 4.691880 6.152575 2.793240 2.416558 2.486745 14 C 3.363177 4.919027 2.995004 1.377024 1.906902 15 C 3.710369 3.695953 2.425911 2.486927 2.940159 16 C 3.594107 2.338214 3.601278 2.814986 3.169637 17 C 4.681142 1.341161 3.988829 4.145153 4.401927 18 C 5.583339 2.407081 3.564181 5.056469 5.353075 19 C 5.787606 3.575697 2.343607 4.861803 5.129461 20 C 5.116861 4.062778 1.351119 3.806196 4.069384 21 C 2.869497 4.858673 3.274260 2.401521 3.209158 22 C 1.742964 4.996468 4.690432 2.912735 3.870939 23 C 1.715139 5.974100 7.076097 4.522459 5.441034 24 C 2.543879 6.103754 6.663485 4.951393 5.917078 25 C 3.990660 7.098299 7.705512 6.407428 7.375278 26 C 4.709115 8.059115 9.050644 7.373491 8.331936 27 C 6.084174 9.113410 10.087307 8.707560 9.671480 28 C 6.769670 9.319650 9.961064 9.179271 10.147451 29 C 6.299603 8.512459 8.761835 8.431275 9.386572 30 C 4.982639 7.374507 7.552768 7.046338 8.000676 31 C 8.201105 10.566998 11.214911 10.607691 11.575567 32 H 7.357313 6.851181 5.439706 4.589389 3.644415 33 H 7.422556 7.292124 2.745965 4.936087 4.594105 34 H 3.026965 2.593213 4.474844 2.434872 2.788850 35 H 6.186143 2.682910 4.493112 6.019480 6.368923 36 H 3.735968 5.600765 3.074770 3.328689 4.060502 37 H 2.447357 6.567944 8.110736 5.294505 6.158324 38 H 4.436749 8.158585 9.399841 7.228361 8.158721 39 H 6.782927 9.924750 11.107568 9.500474 10.454160 40 H 7.123286 8.925332 8.891467 9.047897 9.983071 41 H 4.915621 6.880247 6.616043 6.597014 7.520511 42 H 5.281411 6.500103 2.262422 3.352329 3.520836 43 H 4.705980 6.982960 3.837469 2.603224 2.706319 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193104 6.625936 6.152855 0.000000 10 N 15.693240 14.242255 13.681133 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821930 15.424071 12 C 1.321297 2.200134 1.341604 7.202012 14.610202 13 C 3.610174 2.432207 1.452574 4.906301 12.358940 14 C 4.482948 2.876430 2.439957 3.780531 11.382290 15 C 4.941097 3.756645 3.294873 3.593189 10.951855 16 C 5.568366 4.251300 4.219067 4.002780 11.078231 17 C 6.191390 5.232388 5.174109 4.760131 11.242301 18 C 6.484456 5.913630 5.553495 4.992482 11.045450 19 C 5.723406 5.400816 4.775231 4.964869 11.291840 20 C 4.792397 4.295019 3.551292 4.490830 11.405494 21 C 5.790024 4.342190 3.767400 2.407426 9.951372 22 C 7.091818 5.398527 5.049790 1.301108 8.877114 23 C 9.195610 7.255017 7.183383 2.306094 7.771035 24 C 9.308321 7.569652 7.258449 1.376635 6.866956 25 C 10.636904 8.983217 8.586845 2.458322 5.391331 26 C 11.812975 10.040191 9.744038 3.736337 4.832209 27 C 13.047813 11.342781 10.980693 4.875520 3.509434 28 C 13.225629 11.695232 11.193601 5.074033 2.595330 29 C 12.193923 10.809537 10.208903 4.227093 3.511474 30 C 10.866860 9.436268 8.869491 2.843551 4.834429 31 C 14.585140 13.101858 12.564240 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575387 16.179217 33 H 2.148496 3.228266 2.129973 7.348367 14.530862 34 H 5.852496 4.212304 4.460745 4.126785 11.210371 35 H 7.532160 6.996746 6.633724 5.386094 10.714034 36 H 6.045076 4.890408 4.045901 2.564177 9.715907 37 H 10.054734 8.032461 8.076549 3.348605 7.733899 38 H 11.852893 9.950629 9.785853 4.090257 5.633898 39 H 13.957023 12.179298 11.879611 5.838732 3.489487 40 H 12.512884 11.286690 10.589101 4.860449 3.493012 41 H 10.091028 8.812221 8.149551 2.474326 5.652045 42 H 3.932234 3.306802 2.067198 4.960437 12.152061 43 H 4.154949 2.790071 2.084566 5.113609 12.451409 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615600 1.517732 0.000000 15 C 4.681854 4.131583 2.686966 1.564595 0.000000 16 C 5.077799 5.052513 3.896768 2.591144 1.482953 17 C 5.836120 5.771488 4.998263 3.828768 2.454961 18 C 6.425268 5.926053 5.313557 4.369466 2.813820 19 C 5.884782 5.003777 4.510201 3.881146 2.424731 20 C 4.918009 3.924887 3.181535 2.682993 1.472790 21 C 5.489367 4.801844 2.599157 1.471908 1.581488 22 C 6.617940 6.182810 3.884370 2.622851 2.681231 23 C 8.507581 8.410319 6.087603 4.796175 4.887160 24 C 8.803449 8.386699 6.042101 4.837582 4.724328 25 C 10.204020 9.658346 7.322132 6.191090 5.954635 26 C 11.289093 10.874197 8.488286 7.335765 7.193654 27 C 12.581453 12.067347 9.695440 8.585973 8.361963 28 C 12.893214 12.179303 9.887169 8.853071 8.485715 29 C 11.962899 11.113520 8.911886 7.937472 7.471515 30 C 10.598372 9.810200 7.585629 6.568567 6.140780 31 C 14.290367 13.516417 11.247603 10.248094 9.841681 32 H 1.080138 3.134247 4.462508 4.878384 5.454758 33 H 3.148375 1.079562 2.878858 4.062267 4.430165 34 H 5.124393 5.452078 4.160404 2.760528 2.221777 35 H 7.493506 6.979361 6.341506 5.358497 3.797324 36 H 5.965619 4.905603 2.759030 2.181997 2.211434 37 H 9.279678 9.333734 7.032235 5.738103 5.863481 38 H 11.218056 10.984453 8.576478 7.390478 7.388055 39 H 13.433163 13.002945 10.602674 9.479148 9.311336 40 H 12.390453 11.395976 9.304448 8.417433 7.853855 41 H 9.922476 9.004656 6.886825 5.943947 5.411286 42 H 4.143976 2.666197 1.086726 2.175073 2.895061 43 H 3.901603 3.177458 1.093325 2.121513 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442128 2.733845 2.354757 1.332495 0.000000 21 C 2.640448 3.725286 4.037635 3.619207 2.644906 22 C 3.104462 4.126687 4.620549 4.559301 3.864350 23 C 4.749758 5.577277 6.283855 6.593612 6.128682 24 C 4.828615 5.531303 5.926206 6.116907 5.737512 25 C 6.068903 6.585908 6.784545 7.001882 6.783418 26 C 7.182654 7.699655 8.008504 8.321959 8.109918 27 C 8.373300 8.778759 8.951091 9.268175 9.157095 28 C 8.609051 8.897375 8.840941 9.080516 9.074397 29 C 7.713262 7.962087 7.756823 7.894305 7.917208 30 C 6.403868 6.757174 6.652815 6.765766 6.685288 31 C 9.967012 10.179479 10.037248 10.281481 10.348276 32 H 5.613257 6.302831 7.021070 6.631287 5.766134 33 H 5.521178 6.145574 6.051203 4.955977 3.929537 34 H 1.082010 2.111355 3.399435 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377474 4.349927 3.676563 2.713128 37 H 5.576321 6.348228 7.142817 7.558711 7.137749 38 H 7.278288 7.885858 8.377518 8.742649 8.450988 39 H 9.257469 9.672604 9.916365 10.283689 10.164982 40 H 8.175786 8.322898 7.931057 7.993942 8.109383 41 H 5.812463 6.128310 5.869778 5.857792 5.795263 42 H 4.299121 5.240870 5.257940 4.248734 2.947538 43 H 4.684613 5.885936 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032154 2.508934 1.400089 27 C 7.277183 5.973751 4.413338 3.780067 2.421860 28 C 7.448059 6.309129 5.212714 4.271647 2.796002 29 C 6.485982 5.518661 4.950503 3.764364 2.421356 30 C 5.126645 4.133744 3.767913 2.485200 1.399609 31 C 8.826253 7.727455 6.624512 5.707399 4.231768 32 H 6.316481 7.332819 9.050961 9.468567 10.898726 33 H 5.016048 6.466418 8.799973 8.614029 9.790199 34 H 2.971210 3.096390 4.332391 4.714749 6.047619 35 H 4.850399 5.234670 6.645144 6.196289 6.860752 36 H 1.085227 2.126334 4.476436 3.904944 4.939081 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288680 4.841544 2.741225 2.737983 2.161548 39 H 8.219743 6.866713 5.076362 4.654756 3.404988 40 H 6.946440 6.154465 5.889950 4.632262 3.404487 41 H 4.473650 3.736781 4.030950 2.675085 2.145756 42 H 2.759265 4.155368 6.491048 6.216741 7.364356 43 H 3.070923 4.102889 6.084185 6.130025 7.410167 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925189 13.244528 13.626105 12.746479 11.371691 33 H 11.060851 12.184975 12.180626 11.044749 9.796986 34 H 7.017618 8.281346 8.690362 7.937562 6.609342 35 H 8.038231 8.858720 8.655790 7.581723 6.610508 36 H 6.244451 7.311357 7.309763 6.235530 4.948755 37 H 2.926239 4.256595 5.285913 5.303286 4.303236 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871143 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609022 9.726997 9.768405 8.695797 7.430430 43 H 8.481479 9.702591 9.978562 9.090951 7.778194 31 32 33 34 35 31 C 0.000000 32 H 15.036657 0.000000 33 H 13.469528 4.163366 0.000000 34 H 10.079681 5.524257 6.068537 0.000000 35 H 9.762646 8.060114 7.049507 4.189892 0.000000 36 H 8.627190 6.889809 4.887918 3.980459 5.092431 37 H 6.626447 9.743841 9.777978 5.032213 7.444368 38 H 4.584407 11.783615 11.266193 6.953022 8.479464 39 H 2.673774 14.058537 13.157751 9.085248 9.811633 40 H 2.675435 13.216638 11.232021 8.522267 7.679877 41 H 4.599264 10.741104 8.923796 6.170450 5.859676 42 H 11.075181 5.193274 2.573655 4.776636 6.230785 43 H 11.339732 4.807812 3.535400 4.762998 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549444 0.000000 38 H 6.585212 2.284108 0.000000 39 H 8.302915 4.712428 2.456400 0.000000 40 H 6.564852 6.320954 4.954605 4.299223 0.000000 41 H 4.165125 4.771865 4.293353 4.954500 2.479074 42 H 2.498140 7.499385 8.825805 10.684651 8.971269 43 H 3.209682 6.966415 8.491384 10.557110 9.544194 41 42 43 41 H 0.000000 42 H 6.631355 0.000000 43 H 7.174271 1.778603 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): 0.3240875 0.0641934 0.0618321 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 2862.2132315209 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 = 2862.1791393065 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000002 0.000006 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000032 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1984. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1236 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1984. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3299 2687. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001101 -0.000000184 0.000000017 2 9 -0.000000258 -0.000001779 0.000000016 3 9 -0.000001072 0.000000821 -0.000000130 4 8 0.000001021 0.000000360 0.000000088 5 1 0.000001048 0.000000454 0.000000049 6 7 0.000000015 0.000001372 0.000000020 7 7 0.000000710 0.000000958 0.000000028 8 7 0.000000102 0.000001379 0.000000015 9 7 0.000000263 -0.000000080 0.000000124 10 7 -0.000000835 -0.000001017 0.000000021 11 6 0.000000661 0.000001031 0.000000011 12 6 -0.000000123 0.000001491 -0.000000112 13 6 0.000000199 0.000001291 0.000000017 14 6 0.000000313 0.000000715 -0.000000001 15 6 -0.000000278 -0.000000028 -0.000000033 16 6 -0.000000007 -0.000000643 0.000000001 17 6 -0.000000437 -0.000001165 -0.000000003 18 6 -0.000001205 -0.000000986 -0.000000034 19 6 -0.000001419 -0.000000313 -0.000000084 20 6 -0.000001004 0.000000112 -0.000000078 21 6 -0.000000060 0.000000451 -0.000000010 22 6 0.000000406 0.000000073 0.000000001 23 6 0.000001034 -0.000000488 0.000000049 24 6 0.000000476 -0.000000335 0.000000040 25 6 0.000000189 -0.000000484 0.000000017 26 6 0.000000668 -0.000000728 0.000000101 27 6 0.000000348 -0.000000760 0.000000074 28 6 -0.000000353 -0.000000731 0.000000064 29 6 -0.000000767 -0.000000595 0.000000043 30 6 -0.000000553 -0.000000359 -0.000000019 31 6 -0.000000525 -0.000001021 -0.000000243 32 1 0.000000947 0.000000823 0.000000064 33 1 -0.000000708 0.000001786 -0.000000082 34 1 0.000000535 -0.000000745 0.000000053 35 1 -0.000001490 -0.000001439 -0.000000063 36 1 -0.000000424 0.000000828 -0.000000062 37 1 0.000001471 -0.000000768 0.000000111 38 1 0.000001153 -0.000000793 0.000000092 39 1 0.000000701 -0.000001039 0.000000050 40 1 -0.000001291 -0.000000487 -0.000000091 41 1 -0.000000817 -0.000000210 -0.000000058 42 1 -0.000000342 0.000001540 -0.000000053 43 1 0.000000609 0.000001691 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001786 RMS 0.000000698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000050 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 76 142 DE= -4.09D-12 DEPred=-1.63D-11 R= 2.52D-01 Trust test= 2.52D-01 RLast= 9.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00296 0.00343 0.00385 0.00687 0.00969 Eigenvalues --- 0.01338 0.01567 0.01629 0.01720 0.01819 Eigenvalues --- 0.01954 0.01971 0.02010 0.02038 0.02104 Eigenvalues --- 0.02133 0.02153 0.02171 0.02199 0.02206 Eigenvalues --- 0.02209 0.02231 0.02259 0.02321 0.02382 Eigenvalues --- 0.02489 0.02543 0.02593 0.02621 0.02989 Eigenvalues --- 0.03163 0.03836 0.04750 0.05190 0.05481 Eigenvalues --- 0.05795 0.06021 0.06537 0.06962 0.07478 Eigenvalues --- 0.07553 0.08083 0.09271 0.10998 0.12338 Eigenvalues --- 0.13090 0.15017 0.15751 0.15825 0.15908 Eigenvalues --- 0.15992 0.15999 0.16006 0.16019 0.16179 Eigenvalues --- 0.16515 0.17404 0.19106 0.20274 0.21172 Eigenvalues --- 0.22003 0.22576 0.22868 0.23048 0.23856 Eigenvalues --- 0.24059 0.24517 0.24822 0.24959 0.25010 Eigenvalues --- 0.25896 0.25966 0.26202 0.26849 0.28087 Eigenvalues --- 0.29346 0.29996 0.31040 0.31325 0.32772 Eigenvalues --- 0.33240 0.33546 0.34396 0.34740 0.34952 Eigenvalues --- 0.35081 0.35220 0.35291 0.35389 0.35419 Eigenvalues --- 0.35446 0.35511 0.35667 0.35851 0.36019 Eigenvalues --- 0.36084 0.36439 0.36804 0.40511 0.42374 Eigenvalues --- 0.42540 0.43524 0.44625 0.45857 0.46596 Eigenvalues --- 0.46850 0.47925 0.48226 0.49753 0.50342 Eigenvalues --- 0.51004 0.51576 0.52173 0.52926 0.54076 Eigenvalues --- 0.54278 0.57001 0.57841 0.58749 0.60472 Eigenvalues --- 0.64523 0.68088 1.28533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-5.27324416D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.95878218D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 -0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 0.00000 0.00000 -0.00000 -0.00000 2.95665 R22 2.78150 -0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80238 -0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 -0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 -0.00000 0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 -0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54469 0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 -0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 0.00000 0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 -0.00000 0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 -0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 -0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 -0.00000 0.00000 0.00000 0.00000 1.55291 A2 1.86620 0.00000 0.00000 -0.00000 -0.00000 1.86620 A3 1.79354 0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 -0.00000 0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12358 A12 1.92772 -0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 -0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90441 -0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 -0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A20 1.90840 0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 0.00000 0.00000 0.00000 0.00000 1.97400 A22 2.01215 -0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 0.00000 0.00000 -0.00000 -0.00000 2.00480 A24 2.11733 0.00000 0.00000 0.00000 0.00000 2.11733 A25 2.10779 -0.00000 0.00000 -0.00000 -0.00000 2.10779 A26 2.03243 0.00000 0.00000 0.00000 0.00000 2.03244 A27 2.16532 0.00000 0.00000 0.00000 0.00000 2.16533 A28 1.94476 -0.00000 0.00000 -0.00000 -0.00000 1.94476 A29 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A30 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A31 2.10027 0.00000 0.00000 -0.00000 -0.00000 2.10027 A32 2.08071 -0.00000 0.00000 0.00000 0.00000 2.08071 A33 2.10207 -0.00000 0.00000 0.00000 0.00000 2.10207 A34 2.11110 -0.00000 0.00000 0.00000 0.00000 2.11110 A35 2.07641 0.00000 0.00000 -0.00000 -0.00000 2.07641 A36 2.07951 -0.00000 0.00000 -0.00000 -0.00000 2.07951 A37 2.02342 -0.00000 0.00000 -0.00000 -0.00000 2.02342 A38 2.06780 -0.00000 0.00000 0.00000 0.00000 2.06780 A39 2.17382 0.00000 0.00000 0.00000 0.00000 2.17382 A40 2.14725 -0.00000 0.00000 0.00000 0.00000 2.14725 A41 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 A42 2.12385 -0.00000 0.00000 0.00000 0.00000 2.12386 A43 2.08623 -0.00000 0.00000 -0.00000 -0.00000 2.08623 A44 2.19223 0.00000 0.00000 0.00000 0.00000 2.19223 A45 2.03031 -0.00000 0.00000 0.00000 0.00000 2.03031 A46 2.13710 -0.00000 0.00000 0.00000 0.00000 2.13710 A47 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A48 1.94176 -0.00000 0.00000 -0.00000 -0.00000 1.94176 A49 1.99250 0.00000 0.00000 -0.00000 -0.00000 1.99250 A50 2.19631 0.00000 0.00000 0.00000 0.00000 2.19632 A51 2.09429 -0.00000 0.00000 -0.00000 -0.00000 2.09429 A52 1.93264 0.00000 0.00000 -0.00000 -0.00000 1.93264 A53 2.10343 -0.00000 0.00000 0.00000 0.00000 2.10343 A54 2.24705 -0.00000 0.00000 -0.00000 -0.00000 2.24705 A55 1.99621 -0.00000 0.00000 0.00000 0.00000 1.99622 A56 2.07704 -0.00000 0.00000 -0.00000 -0.00000 2.07704 A57 2.20988 0.00000 0.00000 -0.00000 -0.00000 2.20988 A58 2.11982 0.00000 0.00000 -0.00000 -0.00000 2.11982 A59 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A60 2.07627 -0.00000 0.00000 0.00000 0.00000 2.07627 A61 2.10805 -0.00000 0.00000 -0.00000 -0.00000 2.10805 A62 2.10103 0.00000 0.00000 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-2.58610 D41 2.45221 0.00000 0.00000 -0.00000 -0.00000 2.45221 D42 -0.09573 0.00000 0.00000 -0.00001 -0.00001 -0.09573 D43 0.07595 -0.00000 0.00000 0.00000 0.00000 0.07595 D44 2.66618 -0.00000 0.00000 0.00000 0.00000 2.66618 D45 -2.38828 -0.00000 0.00000 0.00000 0.00000 -2.38827 D46 0.20195 -0.00000 0.00000 0.00000 0.00000 0.20195 D47 -2.91367 -0.00000 0.00000 -0.00001 -0.00001 -2.91368 D48 0.24498 -0.00000 0.00000 -0.00001 -0.00001 0.24497 D49 -0.29316 -0.00000 0.00000 -0.00001 -0.00001 -0.29316 D50 2.86550 -0.00000 0.00000 -0.00001 -0.00001 2.86549 D51 2.25701 -0.00000 0.00000 -0.00001 -0.00001 2.25699 D52 -0.86753 -0.00000 0.00000 -0.00001 -0.00001 -0.86754 D53 0.09157 0.00000 0.00000 0.00001 0.00001 0.09159 D54 3.10549 0.00000 0.00000 0.00001 0.00001 3.10550 D55 -2.48192 -0.00000 0.00000 0.00001 0.00001 -2.48192 D56 0.53199 0.00000 0.00000 0.00001 0.00001 0.53200 D57 1.25761 -0.00000 0.00000 0.00001 0.00001 1.25762 D58 -2.01166 0.00000 0.00000 0.00001 0.00001 -2.01165 D59 -0.21402 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-0.00717 D96 3.13519 -0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 0.00000 0.00000 -0.00000 -0.00000 -0.01126 D101 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13370 0.00000 0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 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 0.000025 0.000004 NO Predicted change in Energy=-1.937406D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675908 5.266879 7.282219 2 9 0 -1.112114 8.030597 3.892176 3 9 0 3.895910 9.710002 3.958751 4 8 0 3.114752 5.646234 4.846711 5 1 0 3.306552 5.419898 3.914995 6 7 0 5.274131 7.430735 0.935008 7 7 0 4.410522 6.014519 2.459442 8 7 0 4.980451 7.078956 3.073801 9 7 0 2.050507 7.512682 8.466841 10 7 0 -0.484103 9.387361 15.401944 11 6 0 4.610274 6.276174 1.179780 12 6 0 5.484056 7.909617 2.148444 13 6 0 4.949452 7.185160 4.522156 14 6 0 3.544673 6.939814 5.041685 15 6 0 2.434301 8.036709 4.932834 16 6 0 1.071783 7.565195 4.585889 17 6 0 0.122039 8.444047 4.215650 18 6 0 0.362427 9.864340 4.399275 19 6 0 1.650012 10.255199 4.347592 20 6 0 2.671514 9.404773 4.441672 21 6 0 3.085476 7.562568 6.293815 22 6 0 2.306284 6.890303 7.353242 23 6 0 1.026357 5.483229 8.854789 24 6 0 1.324862 6.728202 9.334687 25 6 0 0.937750 7.281970 10.646725 26 6 0 0.400393 6.469925 11.652746 27 6 0 0.030982 7.006643 12.875485 28 6 0 0.201145 8.375243 13.112448 29 6 0 0.743946 9.195421 12.117815 30 6 0 1.108018 8.648377 10.897418 31 6 0 -0.177867 8.935537 14.378879 32 1 0 4.264385 5.609158 0.403798 33 1 0 5.980246 8.834826 2.399919 34 1 0 0.846361 6.508834 4.649388 35 1 0 -0.458779 10.489127 4.744696 36 1 0 3.720675 8.340029 6.705876 37 1 0 0.459327 4.694700 9.327238 38 1 0 0.277574 5.404647 11.490595 39 1 0 -0.383024 6.371205 13.650058 40 1 0 0.876424 10.255192 12.304046 41 1 0 1.529308 9.276668 10.121836 42 1 0 5.323210 8.167816 4.797230 43 1 0 5.598899 6.417486 4.951405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186868 0.000000 3 F 5.976219 5.282532 0.000000 4 O 2.854099 4.945980 4.232363 0.000000 5 H 3.744411 5.132337 4.330618 0.977809 0.000000 6 N 7.610293 7.063200 4.029587 4.811318 4.098189 7 N 5.594306 6.051183 4.021113 2.741114 1.921187 8 N 5.649284 6.220508 2.980230 2.945630 2.502403 9 N 2.566571 5.585515 5.343838 4.209702 5.164949 10 N 9.358095 11.606462 12.257050 11.762683 12.730272 11 C 6.846089 6.571211 4.474838 4.009961 3.148698 12 C 6.916769 6.823833 3.006793 4.244661 3.749790 13 C 4.691891 6.152579 2.793243 2.416558 2.486748 14 C 3.363181 4.919029 2.995006 1.377024 1.906902 15 C 3.710354 3.695953 2.425912 2.486926 2.940156 16 C 3.594081 2.338214 3.601276 2.814989 3.169636 17 C 4.681106 1.341161 3.988827 4.145157 4.401931 18 C 5.583300 2.407081 3.564180 5.056471 5.353079 19 C 5.787576 3.575696 2.343608 4.861804 5.129464 20 C 5.116845 4.062776 1.351119 3.806197 4.069385 21 C 2.869497 4.858671 3.274263 2.401521 3.209158 22 C 1.742964 4.996468 4.690435 2.912735 3.870939 23 C 1.715139 5.974084 7.076097 4.522461 5.441036 24 C 2.543879 6.103770 6.663491 4.951392 5.917078 25 C 3.990660 7.098332 7.705521 6.407428 7.375278 26 C 4.709115 8.059146 9.050652 7.373488 8.331933 27 C 6.084174 9.113451 10.087317 8.707557 9.671478 28 C 6.769669 9.319703 9.961076 9.179270 10.147451 29 C 6.299602 8.512516 8.761849 8.431275 9.386574 30 C 4.982638 7.374555 7.552780 7.046339 8.000678 31 C 8.201104 10.567057 11.214924 10.607690 11.575567 32 H 7.357313 6.851196 5.439705 4.589391 3.644416 33 H 7.422562 7.292132 2.745970 4.936088 4.594108 34 H 3.026945 2.593214 4.474841 2.434874 2.788845 35 H 6.186096 2.682911 4.493113 6.019480 6.368925 36 H 3.735973 5.600760 3.074774 3.328689 4.060503 37 H 2.447358 6.567917 8.110734 5.294508 6.158326 38 H 4.436750 8.158604 9.399847 7.228357 8.158717 39 H 6.782928 9.924788 11.107578 9.500470 10.454157 40 H 7.123285 8.925395 8.891484 9.047898 9.983075 41 H 4.915620 6.880297 6.616057 6.597017 7.520515 42 H 5.281422 6.500104 2.262426 3.352329 3.520838 43 H 4.706001 6.982964 3.837473 2.603224 2.706323 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193106 6.625935 6.152851 0.000000 10 N 15.693243 14.242253 13.681125 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821932 15.424075 12 C 1.321297 2.200134 1.341604 7.202011 14.610198 13 C 3.610174 2.432207 1.452574 4.906292 12.358924 14 C 4.482948 2.876429 2.439957 3.780530 11.382288 15 C 4.941098 3.756643 3.294871 3.593204 10.951877 16 C 5.568369 4.251300 4.219067 4.002805 11.078272 17 C 6.191403 5.232396 5.174115 4.760153 11.242349 18 C 6.484474 5.913640 5.553502 4.992494 11.045489 19 C 5.723423 5.400824 4.775238 4.964877 11.291867 20 C 4.792404 4.295021 3.551294 4.490840 11.405515 21 C 5.790026 4.342190 3.767400 2.407425 9.951371 22 C 7.091819 5.398527 5.049789 1.301108 8.877114 23 C 9.195613 7.255020 7.183386 2.306094 7.771034 24 C 9.308323 7.569652 7.258447 1.376635 6.866956 25 C 10.636906 8.983216 8.586840 2.458322 5.391330 26 C 11.812975 10.040188 9.744032 3.736336 4.832209 27 C 13.047814 11.342778 10.980687 4.875520 3.509434 28 C 13.225631 11.695230 11.193595 5.074033 2.595330 29 C 12.193927 10.809537 10.208898 4.227094 3.511473 30 C 10.866865 9.436269 8.869487 2.843552 4.834429 31 C 14.585142 13.101856 12.564232 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575391 16.179226 33 H 2.148496 3.228266 2.129973 7.348365 14.530855 34 H 5.852492 4.212299 4.460742 4.126818 11.210419 35 H 7.532180 6.996756 6.633731 5.386103 10.714077 36 H 6.045078 4.890408 4.045901 2.564169 9.715896 37 H 10.054737 8.032464 8.076553 3.348605 7.733898 38 H 11.852891 9.950625 9.785846 4.090256 5.633898 39 H 13.957023 12.179294 11.879604 5.838731 3.489487 40 H 12.512890 11.286691 10.589096 4.860450 3.493012 41 H 10.091035 8.812224 8.149548 2.474328 5.652045 42 H 3.932233 3.306802 2.067198 4.960426 12.152041 43 H 4.154948 2.790072 2.084566 5.113593 12.451378 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060817 3.615601 1.517732 0.000000 15 C 4.681853 4.131584 2.686965 1.564594 0.000000 16 C 5.077801 5.052516 3.896769 2.591146 1.482953 17 C 5.836132 5.771498 4.998266 3.828769 2.454961 18 C 6.425284 5.926066 5.313558 4.369466 2.813819 19 C 5.884796 5.003789 4.510202 3.881145 2.424730 20 C 4.918014 3.924892 3.181535 2.682992 1.472790 21 C 5.489368 4.801846 2.599157 1.471908 1.581489 22 C 6.617941 6.182811 3.884369 2.622852 2.681233 23 C 8.507584 8.410321 6.087607 4.796177 4.887157 24 C 8.803451 8.386699 6.042096 4.837582 4.724336 25 C 10.204023 9.658344 7.322122 6.191089 5.954649 26 C 11.289094 10.874194 8.488275 7.335763 7.193665 27 C 12.581454 12.067343 9.695428 8.585971 8.361978 28 C 12.893218 12.179299 9.887155 8.853070 8.485734 29 C 11.962905 11.113518 8.911872 7.937471 7.471537 30 C 10.598378 9.810199 7.585617 6.568567 6.140800 31 C 14.290371 13.516413 11.247587 10.248093 9.841701 32 H 1.080138 3.134247 4.462508 4.878384 5.454758 33 H 3.148375 1.079562 2.878858 4.062268 4.430166 34 H 5.124388 5.452076 4.160404 2.760530 2.221778 35 H 7.493523 6.979376 6.341505 5.358494 3.797323 36 H 5.965620 4.905604 2.759031 2.181997 2.211434 37 H 9.279681 9.333738 7.032242 5.738105 5.863475 38 H 11.218054 10.984449 8.576469 7.390474 7.388062 39 H 13.433163 13.002940 10.602661 9.479145 9.311349 40 H 12.390461 11.395975 9.304433 8.417433 7.853880 41 H 9.922483 9.004657 6.886814 5.943948 5.411308 42 H 4.143975 2.666197 1.086726 2.175073 2.895060 43 H 3.901602 3.177457 1.093324 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761748 2.373263 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640450 3.725283 4.037626 3.619199 2.644904 22 C 3.104467 4.126685 4.620540 4.559292 3.864349 23 C 4.749754 5.577262 6.283832 6.593593 6.128675 24 C 4.828632 5.531314 5.926206 6.116906 5.737517 25 C 6.068930 6.585934 6.784560 7.001891 6.783429 26 C 7.182678 7.699678 8.008517 8.321966 8.109927 27 C 8.373330 8.778790 8.951113 9.268189 9.157108 28 C 8.609088 8.897415 8.840973 9.080537 9.074415 29 C 7.713302 7.962131 7.756860 7.894330 7.917229 30 C 6.403904 6.757212 6.652844 6.765785 6.685305 31 C 9.967052 10.179525 10.037285 10.281506 10.348297 32 H 5.613259 6.302845 7.021089 6.631302 5.766139 33 H 5.521181 6.145582 6.051216 4.955989 3.929543 34 H 1.082010 2.111355 3.399436 3.843460 3.429401 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377468 4.349915 3.676551 2.713124 37 H 5.576310 6.348204 7.142785 7.558687 7.137739 38 H 7.278304 7.885871 8.377522 8.742650 8.450993 39 H 9.257496 9.672632 9.916384 10.283701 10.164994 40 H 8.175831 8.322950 7.931101 7.993973 8.109408 41 H 5.812502 6.128352 5.869811 5.857814 5.795284 42 H 4.299121 5.240870 5.257939 4.248732 2.947537 43 H 4.684615 5.885939 6.293352 5.539525 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862025 3.587941 2.540542 1.475791 0.000000 26 C 6.092757 4.721745 3.032155 2.508934 1.400089 27 C 7.277181 5.973751 4.413338 3.780067 2.421859 28 C 7.448058 6.309129 5.212713 4.271646 2.796001 29 C 6.485981 5.518662 4.950502 3.764364 2.421356 30 C 5.126644 4.133745 3.767912 2.485200 1.399609 31 C 8.826252 7.727456 6.624512 5.707398 4.231768 32 H 6.316481 7.332821 9.050964 9.468571 10.898732 33 H 5.016050 6.466419 8.799976 8.614027 9.790196 34 H 2.971217 3.096404 4.332397 4.714775 6.047655 35 H 4.850387 5.234655 6.645112 6.196284 6.860764 36 H 1.085227 2.126332 4.476437 3.904939 4.939074 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288678 4.841542 2.741227 2.737983 2.161548 39 H 8.219742 6.866712 5.076363 4.654756 3.404988 40 H 6.946440 6.154466 5.889949 4.632262 3.404487 41 H 4.473650 3.736783 4.030949 2.675085 2.145756 42 H 2.759265 4.155367 6.491051 6.216734 7.364344 43 H 3.070923 4.102888 6.084192 6.130016 7.410149 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925192 13.244533 13.626113 12.746489 11.371700 33 H 11.060847 12.184969 12.180620 11.044744 9.796982 34 H 7.017651 8.281384 8.690406 7.937609 6.609385 35 H 8.038241 8.858741 8.655823 7.581761 6.610537 36 H 6.244444 7.311349 7.309753 6.235518 4.948745 37 H 2.926241 4.256596 5.285912 5.303284 4.303233 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871143 40 H 3.870277 3.405054 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609010 9.726983 9.768389 8.695780 7.430415 43 H 8.481461 9.702569 9.978536 9.090925 7.778172 31 32 33 34 35 31 C 0.000000 32 H 15.036665 0.000000 33 H 13.469521 4.163366 0.000000 34 H 10.079728 5.524251 6.068536 0.000000 35 H 9.762686 8.060135 7.049521 4.189893 0.000000 36 H 8.627180 6.889810 4.887919 3.980464 5.092414 37 H 6.626446 9.743843 9.777982 5.032212 7.444326 38 H 4.584407 11.783614 11.266188 6.953047 8.479463 39 H 2.673774 14.058540 13.157745 9.085284 9.811651 40 H 2.675435 13.216650 11.232016 8.522317 7.679926 41 H 4.599264 10.741115 8.923793 6.170495 5.859709 42 H 11.075163 5.193274 2.573655 4.776636 6.230781 43 H 11.339703 4.807812 3.535398 4.763001 7.301811 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585206 2.284113 0.000000 39 H 8.302907 4.712430 2.456400 0.000000 40 H 6.564840 6.320952 4.954605 4.299223 0.000000 41 H 4.165113 4.771862 4.293353 4.954500 2.479074 42 H 2.498140 7.499390 8.825796 10.684637 8.971250 43 H 3.209683 6.966427 8.491369 10.557088 9.544166 41 42 43 41 H 0.000000 42 H 6.631340 0.000000 43 H 7.174249 1.778603 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): 0.3240866 0.0641933 0.0618321 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 2862.2127448793 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 = 2862.1786526719 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000029 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2109. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2258 181. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2109. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1855 688. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001401 -0.000000399 0.000000229 2 9 -0.000000255 -0.000001783 0.000000061 3 9 -0.000001180 0.000000709 -0.000000097 4 8 0.000000942 0.000000490 0.000000010 5 1 0.000001094 0.000000514 0.000000140 6 7 -0.000000114 0.000001494 -0.000000166 7 7 0.000000800 0.000001073 0.000000049 8 7 0.000000284 0.000001252 -0.000000059 9 7 -0.000000244 0.000000109 -0.000000106 10 7 -0.000000849 -0.000001036 -0.000000122 11 6 0.000000543 0.000001000 0.000000088 12 6 -0.000000133 0.000001380 0.000000104 13 6 0.000000194 0.000001389 -0.000000114 14 6 0.000000282 0.000000342 -0.000000049 15 6 -0.000000118 0.000000295 0.000000012 16 6 -0.000000005 -0.000000712 0.000000067 17 6 -0.000000588 -0.000001111 -0.000000014 18 6 -0.000001169 -0.000001086 -0.000000120 19 6 -0.000001278 -0.000000335 -0.000000135 20 6 -0.000000970 0.000000242 -0.000000056 21 6 0.000000036 0.000000432 -0.000000053 22 6 0.000000273 0.000000109 0.000000085 23 6 0.000001189 -0.000000478 0.000000120 24 6 0.000000463 -0.000000358 0.000000039 25 6 0.000000203 -0.000000466 0.000000031 26 6 0.000000692 -0.000000711 0.000000016 27 6 0.000000339 -0.000000958 0.000000015 28 6 -0.000000318 -0.000000826 -0.000000135 29 6 -0.000000770 -0.000000453 -0.000000117 30 6 -0.000000497 -0.000000480 -0.000000075 31 6 -0.000000684 -0.000000819 0.000000270 32 1 0.000000890 0.000000856 0.000000011 33 1 -0.000000671 0.000001788 -0.000000102 34 1 0.000000503 -0.000000764 0.000000064 35 1 -0.000001540 -0.000001403 -0.000000090 36 1 -0.000000328 0.000000788 -0.000000018 37 1 0.000001568 -0.000000803 0.000000148 38 1 0.000001207 -0.000000807 0.000000118 39 1 0.000000687 -0.000001054 0.000000109 40 1 -0.000001331 -0.000000427 -0.000000074 41 1 -0.000000806 -0.000000200 -0.000000052 42 1 -0.000000326 0.000001540 -0.000000057 43 1 0.000000581 0.000001669 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001788 RMS 0.000000707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000513 RMS 0.000000119 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 76 143 DE= 2.41D-11 DEPred=-1.94D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 9.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00187 0.00333 0.00426 0.00795 0.00921 Eigenvalues --- 0.01329 0.01569 0.01659 0.01738 0.01819 Eigenvalues --- 0.01949 0.01975 0.01986 0.02039 0.02107 Eigenvalues --- 0.02137 0.02155 0.02172 0.02196 0.02204 Eigenvalues --- 0.02210 0.02235 0.02253 0.02323 0.02382 Eigenvalues --- 0.02488 0.02545 0.02593 0.02619 0.02980 Eigenvalues --- 0.03112 0.03769 0.04728 0.05205 0.05574 Eigenvalues --- 0.05799 0.05978 0.06526 0.06962 0.07472 Eigenvalues --- 0.07618 0.08079 0.09275 0.11053 0.12301 Eigenvalues --- 0.13224 0.15006 0.15751 0.15836 0.15909 Eigenvalues --- 0.15990 0.15999 0.16006 0.16017 0.16183 Eigenvalues --- 0.16522 0.17363 0.19165 0.20263 0.21216 Eigenvalues --- 0.22004 0.22581 0.22868 0.23048 0.23856 Eigenvalues --- 0.24059 0.24512 0.24841 0.24955 0.25001 Eigenvalues --- 0.25901 0.25957 0.26091 0.26922 0.28100 Eigenvalues --- 0.29480 0.30005 0.31085 0.31325 0.32758 Eigenvalues --- 0.33218 0.33550 0.34398 0.34751 0.34953 Eigenvalues --- 0.35080 0.35228 0.35296 0.35396 0.35419 Eigenvalues --- 0.35450 0.35514 0.35662 0.35855 0.36028 Eigenvalues --- 0.36125 0.36473 0.36903 0.40466 0.42354 Eigenvalues --- 0.42543 0.43611 0.44648 0.45855 0.46596 Eigenvalues --- 0.47000 0.47929 0.48224 0.49781 0.50337 Eigenvalues --- 0.50997 0.51955 0.52301 0.52922 0.54242 Eigenvalues --- 0.54470 0.57040 0.57871 0.58745 0.60517 Eigenvalues --- 0.64521 0.68195 1.28531 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-3.24618762D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30618 0.69382 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29372 R2 3.24114 -0.00000 -0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 -0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 -0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 0.00000 -0.00000 2.60220 R7 2.55891 0.00000 -0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 -0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 0.00000 2.74497 R13 2.45874 0.00000 -0.00000 0.00000 -0.00000 2.45874 R14 2.60146 0.00000 0.00000 -0.00000 0.00000 2.60146 R15 2.19126 -0.00000 -0.00000 0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 -0.00000 -0.00000 0.00000 -0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95665 0.00000 0.00000 -0.00000 0.00000 2.95666 R22 2.78150 0.00000 -0.00000 0.00000 -0.00000 2.78150 R23 2.80238 0.00000 -0.00000 0.00000 -0.00000 2.80238 R24 2.78317 -0.00000 -0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 -0.00000 -0.00000 0.00000 -0.00000 2.98858 R26 2.54340 0.00000 0.00000 -0.00000 0.00000 2.54340 R27 2.04470 0.00000 0.00000 -0.00000 0.00000 2.04470 R28 2.74416 0.00000 -0.00000 0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54469 R30 2.05629 0.00000 0.00000 -0.00000 0.00000 2.05629 R31 2.51805 -0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 0.00000 0.00000 -0.00000 0.00000 2.79109 R33 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 -0.00000 -0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 -0.00000 0.00000 -0.00000 0.00000 2.78884 R37 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 -0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 -0.00000 0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 0.00000 0.00000 -0.00000 0.00000 2.04854 R43 2.64333 0.00000 -0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 0.00000 0.00000 -0.00000 0.00000 2.71321 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 0.00000 -0.00000 -0.00000 -0.00000 1.55291 A2 1.86620 -0.00000 0.00000 -0.00000 -0.00000 1.86620 A3 1.79354 -0.00000 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0.00000 0.00907 D92 -3.11946 -0.00000 -0.00000 -0.00000 -0.00000 -3.11946 D93 3.13372 -0.00000 0.00000 -0.00000 -0.00000 3.13372 D94 -0.00710 -0.00000 0.00000 -0.00000 -0.00000 -0.00710 D95 -0.00717 -0.00000 0.00000 -0.00000 -0.00000 -0.00717 D96 3.13519 0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D100 -0.01126 0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 -0.00000 -0.00000 0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13370 0.00000 0.00000 -0.00000 0.00000 3.13370 D104 -0.00430 -0.00000 0.00000 -0.00000 0.00000 -0.00430 D105 0.00342 0.00000 -0.00000 0.00000 0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14142 0.00000 -0.00000 0.00000 0.00000 3.14142 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 -0.00000 0.00000 -3.14138 D111 -3.13890 0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 -0.00000 -0.00000 0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.574903D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675952 5.266861 7.282235 2 9 0 -1.112112 8.030610 3.892214 3 9 0 3.895921 9.709998 3.958757 4 8 0 3.114752 5.646231 4.846707 5 1 0 3.306544 5.419898 3.914989 6 7 0 5.274106 7.430743 0.934995 7 7 0 4.410501 6.014525 2.459428 8 7 0 4.980443 7.078954 3.073788 9 7 0 2.050516 7.512678 8.466842 10 7 0 -0.484151 9.387377 15.401918 11 6 0 4.610243 6.276185 1.179766 12 6 0 5.484047 7.909616 2.148432 13 6 0 4.949456 7.185150 4.522144 14 6 0 3.544680 6.939808 5.041684 15 6 0 2.434311 8.036709 4.932846 16 6 0 1.071789 7.565201 4.585912 17 6 0 0.122046 8.444056 4.215679 18 6 0 0.362441 9.864348 4.399300 19 6 0 1.650027 10.255203 4.347609 20 6 0 2.671526 9.404773 4.441684 21 6 0 3.085496 7.562559 6.293819 22 6 0 2.306306 6.890294 7.353248 23 6 0 1.026392 5.483213 8.854801 24 6 0 1.324878 6.728195 9.334690 25 6 0 0.937752 7.281968 10.646722 26 6 0 0.400395 6.469925 11.652745 27 6 0 0.030970 7.006647 12.875477 28 6 0 0.201121 8.375250 13.112433 29 6 0 0.743924 9.195426 12.117799 30 6 0 1.108008 8.648377 10.897408 31 6 0 -0.177905 8.935549 14.378858 32 1 0 4.264342 5.609176 0.403783 33 1 0 5.980246 8.834819 2.399908 34 1 0 0.846363 6.508841 4.649416 35 1 0 -0.458761 10.489139 4.744724 36 1 0 3.720701 8.340016 6.705879 37 1 0 0.459372 4.694681 9.327254 38 1 0 0.277584 5.404645 11.490599 39 1 0 -0.383036 6.371211 13.650051 40 1 0 0.876392 10.255200 12.304025 41 1 0 1.529300 9.276667 10.121826 42 1 0 5.323220 8.167804 4.797220 43 1 0 5.598903 6.417472 4.951384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186892 0.000000 3 F 5.976223 5.282534 0.000000 4 O 2.854096 4.945978 4.232361 0.000000 5 H 3.744409 5.132334 4.330616 0.977809 0.000000 6 N 7.610293 7.063198 4.029583 4.811319 4.098190 7 N 5.594303 6.051175 4.021107 2.741114 1.921186 8 N 5.649280 6.220506 2.980227 2.945630 2.502403 9 N 2.566571 5.585489 5.343834 4.209703 5.164949 10 N 9.358095 11.606396 12.257040 11.762685 12.730271 11 C 6.846088 6.571204 4.474832 4.009961 3.148698 12 C 6.916767 6.823835 3.006792 4.244662 3.749791 13 C 4.691883 6.152578 2.793241 2.416558 2.486747 14 C 3.363178 4.919028 2.995005 1.377024 1.906902 15 C 3.710364 3.695953 2.425912 2.486927 2.940157 16 C 3.594098 2.338214 3.601277 2.814988 3.169636 17 C 4.681128 1.341161 3.988828 4.145155 4.401928 18 C 5.583325 2.407081 3.564180 5.056471 5.353076 19 C 5.787595 3.575697 2.343607 4.861804 5.129462 20 C 5.116856 4.062777 1.351119 3.806196 4.069383 21 C 2.869497 4.858671 3.274263 2.401521 3.209158 22 C 1.742964 4.996464 4.690434 2.912735 3.870939 23 C 1.715139 5.974086 7.076097 4.522459 5.441034 24 C 2.543880 6.103748 6.663488 4.951392 5.917077 25 C 3.990660 7.098294 7.705515 6.407428 7.375277 26 C 4.709115 8.059110 9.050648 7.373490 8.331934 27 C 6.084174 9.113405 10.087311 8.707559 9.671479 28 C 6.769669 9.319646 9.961068 9.179271 10.147450 29 C 6.299602 8.512457 8.761840 8.431275 9.386572 30 C 4.982639 7.374504 7.552772 7.046338 8.000676 31 C 8.201105 10.566994 11.214916 10.607691 11.575567 32 H 7.357313 6.851186 5.439698 4.589391 3.644416 33 H 7.422560 7.292137 2.745971 4.936089 4.594109 34 H 3.026957 2.593214 4.474843 2.434874 2.788848 35 H 6.186126 2.682910 4.493112 6.019481 6.368923 36 H 3.735969 5.600761 3.074774 3.328689 4.060503 37 H 2.447358 6.567926 8.110736 5.294506 6.158323 38 H 4.436750 8.158578 9.399844 7.228360 8.158720 39 H 6.782928 9.924744 11.107572 9.500473 10.454159 40 H 7.123286 8.925330 8.891473 9.047897 9.983071 41 H 4.915621 6.880245 6.616048 6.597014 7.520511 42 H 5.281414 6.500104 2.262425 3.352329 3.520838 43 H 4.705987 6.982963 3.837471 2.603224 2.706322 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193105 6.625934 6.152854 0.000000 10 N 15.693241 14.242253 13.681132 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821930 15.424071 12 C 1.321297 2.200134 1.341604 7.202013 14.610203 13 C 3.610174 2.432207 1.452574 4.906299 12.358939 14 C 4.482949 2.876428 2.439957 3.780531 11.382290 15 C 4.941098 3.756640 3.294871 3.593193 10.951858 16 C 5.568370 4.251297 4.219067 4.002784 11.078233 17 C 6.191399 5.232388 5.174112 4.760131 11.242298 18 C 6.484466 5.913630 5.553498 4.992479 11.045444 19 C 5.723414 5.400814 4.775233 4.964868 11.291837 20 C 4.792399 4.295015 3.551291 4.490832 11.405495 21 C 5.790025 4.342188 3.767399 2.407426 9.951372 22 C 7.091819 5.398525 5.049790 1.301108 8.877114 23 C 9.195612 7.255017 7.183384 2.306094 7.771034 24 C 9.308322 7.569651 7.258449 1.376635 6.866956 25 C 10.636905 8.983216 8.586844 2.458322 5.391331 26 C 11.812976 10.040190 9.744037 3.736337 4.832209 27 C 13.047814 11.342780 10.980692 4.875520 3.509434 28 C 13.225630 11.695230 11.193601 5.074033 2.595330 29 C 12.193924 10.809535 10.208902 4.227093 3.511474 30 C 10.866862 9.436267 8.869491 2.843552 4.834429 31 C 14.585141 13.101857 12.564239 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575387 16.179216 33 H 2.148496 3.228266 2.129973 7.348369 14.530864 34 H 5.852499 4.212300 4.460745 4.126792 11.210376 35 H 7.532171 6.996746 6.633726 5.386088 10.714024 36 H 6.045077 4.890406 4.045900 2.564175 9.715906 37 H 10.054736 8.032461 8.076551 3.348605 7.733898 38 H 11.852894 9.950628 9.785852 4.090257 5.633898 39 H 13.957025 12.179296 11.879611 5.838732 3.489487 40 H 12.512886 11.286688 10.589100 4.860450 3.493012 41 H 10.091030 8.812220 8.149550 2.474327 5.652045 42 H 3.932233 3.306802 2.067198 4.960434 12.152058 43 H 4.154948 2.790073 2.084566 5.113606 12.451407 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615602 1.517732 0.000000 15 C 4.681851 4.131585 2.686965 1.564595 0.000000 16 C 5.077799 5.052519 3.896769 2.591145 1.482953 17 C 5.836124 5.771498 4.998265 3.828769 2.454961 18 C 6.425272 5.926063 5.313557 4.369466 2.813820 19 C 5.884785 5.003785 4.510202 3.881146 2.424731 20 C 4.918007 3.924891 3.181535 2.682993 1.472790 21 C 5.489367 4.801846 2.599157 1.471908 1.581489 22 C 6.617940 6.182812 3.884370 2.622851 2.681231 23 C 8.507582 8.410321 6.087605 4.796176 4.887158 24 C 8.803449 8.386700 6.042100 4.837582 4.724329 25 C 10.204020 9.658347 7.322131 6.191090 5.954637 26 C 11.289094 10.874198 8.488284 7.335765 7.193655 27 C 12.581453 12.067348 9.695439 8.585973 8.361965 28 C 12.893214 12.179304 9.887168 8.853072 8.485717 29 C 11.962899 11.113521 8.911885 7.937472 7.471519 30 C 10.598372 9.810202 7.585627 6.568568 6.140783 31 C 14.290367 13.516418 11.247601 10.248095 9.841683 32 H 1.080138 3.134247 4.462508 4.878383 5.454754 33 H 3.148375 1.079562 2.878858 4.062269 4.430170 34 H 5.124392 5.452082 4.160405 2.760529 2.221777 35 H 7.493511 6.979372 6.341505 5.358495 3.797324 36 H 5.965618 4.905604 2.759031 2.181997 2.211434 37 H 9.279679 9.333737 7.032238 5.738103 5.863477 38 H 11.218056 10.984453 8.576477 7.390477 7.388055 39 H 13.433163 13.002946 10.602672 9.479148 9.311337 40 H 12.390453 11.395978 9.304447 8.417433 7.853859 41 H 9.922476 9.004658 6.886824 5.943947 5.411290 42 H 4.143975 2.666197 1.086726 2.175073 2.895060 43 H 3.901603 3.177456 1.093325 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640448 3.725284 4.037630 3.619203 2.644905 22 C 3.104461 4.126682 4.620543 4.559296 3.864349 23 C 4.749752 5.577265 6.283842 6.593602 6.128678 24 C 4.828615 5.531298 5.926197 6.116901 5.737511 25 C 6.068905 6.585905 6.784538 7.001877 6.783419 26 C 7.182654 7.699651 8.008496 8.321954 8.109918 27 C 8.373301 8.778755 8.951084 9.268171 9.157096 28 C 8.609054 8.897372 8.840935 9.080512 9.074398 29 C 7.713265 7.962085 7.756818 7.894302 7.917210 30 C 6.403871 6.757172 6.652809 6.765762 6.685289 31 C 9.967015 10.179477 10.037242 10.281477 10.348278 32 H 5.613255 6.302834 7.021073 6.631288 5.766131 33 H 5.521186 6.145586 6.051217 4.955989 3.929545 34 H 1.082010 2.111355 3.399436 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480134 4.377470 4.349921 3.676557 2.713127 37 H 5.576313 6.348213 7.142800 7.558699 7.137744 38 H 7.278287 7.885853 8.377510 8.742643 8.450987 39 H 9.257470 9.672599 9.916357 10.283684 10.164983 40 H 8.175790 8.322897 7.931053 7.993939 8.109386 41 H 5.812467 6.128309 5.869773 5.857789 5.795266 42 H 4.299122 5.240870 5.257939 4.248733 2.947538 43 H 4.684614 5.885938 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092758 4.721746 3.032155 2.508934 1.400089 27 C 7.277182 5.973751 4.413338 3.780067 2.421860 28 C 7.448059 6.309129 5.212713 4.271646 2.796002 29 C 6.485982 5.518662 4.950502 3.764364 2.421356 30 C 5.126645 4.133745 3.767912 2.485200 1.399609 31 C 8.826253 7.727456 6.624512 5.707398 4.231768 32 H 6.316479 7.332819 9.050961 9.468567 10.898726 33 H 5.016051 6.466420 8.799976 8.614031 9.790201 34 H 2.971212 3.096393 4.332388 4.714752 6.047624 35 H 4.850393 5.234661 6.645126 6.196277 6.860742 36 H 1.085227 2.126333 4.476437 3.904943 4.939080 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288679 4.841543 2.741226 2.737983 2.161548 39 H 8.219743 6.866713 5.076362 4.654756 3.404988 40 H 6.946440 6.154465 5.889949 4.632262 3.404487 41 H 4.473650 3.736782 4.030950 2.675085 2.145756 42 H 2.759264 4.155367 6.491049 6.216739 7.364353 43 H 3.070924 4.102890 6.084189 6.130025 7.410165 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925189 13.244528 13.626105 12.746479 11.371691 33 H 11.060852 12.184976 12.180628 11.044751 9.796988 34 H 7.017622 8.281350 8.690367 7.937568 6.609348 35 H 8.038220 8.858709 8.655780 7.581714 6.610498 36 H 6.244450 7.311356 7.309762 6.235528 4.948754 37 H 2.926240 4.256595 5.285912 5.303284 4.303234 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609019 9.726994 9.768403 8.695794 7.430427 43 H 8.481478 9.702590 9.978560 9.090949 7.778192 31 32 33 34 35 31 C 0.000000 32 H 15.036657 0.000000 33 H 13.469529 4.163366 0.000000 34 H 10.079686 5.524254 6.068543 0.000000 35 H 9.762636 8.060119 7.049521 4.189893 0.000000 36 H 8.627189 6.889808 4.887920 3.980460 5.092422 37 H 6.626446 9.743841 9.777981 5.032207 7.444347 38 H 4.584407 11.783615 11.266194 6.953024 8.479452 39 H 2.673774 14.058537 13.157753 9.085252 9.811621 40 H 2.675435 13.216638 11.232023 8.522274 7.679869 41 H 4.599264 10.741104 8.923798 6.170456 5.859667 42 H 11.075179 5.193274 2.573655 4.776636 6.230783 43 H 11.339730 4.807813 3.535396 4.763000 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585211 2.284110 0.000000 39 H 8.302914 4.712429 2.456400 0.000000 40 H 6.564851 6.320953 4.954605 4.299223 0.000000 41 H 4.165123 4.771864 4.293353 4.954500 2.479074 42 H 2.498139 7.499387 8.825804 10.684649 8.971266 43 H 3.209683 6.966421 8.491383 10.557109 9.544192 41 42 43 41 H 0.000000 42 H 6.631352 0.000000 43 H 7.174269 1.778603 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): 0.3240876 0.0641934 0.0618321 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 2862.2134134022 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 = 2862.1793211807 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000026 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 3309 2659. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 3231 3108. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001175 -0.000000214 0.000000082 2 9 -0.000000307 -0.000001804 0.000000009 3 9 -0.000001065 0.000000764 -0.000000100 4 8 0.000000952 0.000000441 0.000000076 5 1 0.000001087 0.000000489 0.000000043 6 7 0.000000056 0.000001314 0.000000006 7 7 0.000000731 0.000000934 0.000000034 8 7 0.000000266 0.000001299 -0.000000019 9 7 0.000000076 -0.000000019 0.000000001 10 7 -0.000000805 -0.000001047 -0.000000039 11 6 0.000000604 0.000001081 -0.000000008 12 6 -0.000000289 0.000001582 -0.000000088 13 6 0.000000142 0.000001331 -0.000000002 14 6 0.000000357 0.000000646 -0.000000008 15 6 -0.000000329 -0.000000010 0.000000048 16 6 0.000000014 -0.000000645 -0.000000003 17 6 -0.000000365 -0.000001111 -0.000000004 18 6 -0.000001231 -0.000001037 -0.000000055 19 6 -0.000001456 -0.000000360 -0.000000112 20 6 -0.000000927 0.000000153 -0.000000053 21 6 -0.000000009 0.000000467 -0.000000024 22 6 0.000000359 0.000000096 0.000000020 23 6 0.000001056 -0.000000508 0.000000106 24 6 0.000000490 -0.000000327 0.000000054 25 6 0.000000192 -0.000000498 0.000000030 26 6 0.000000619 -0.000000726 0.000000059 27 6 0.000000371 -0.000000901 0.000000032 28 6 -0.000000313 -0.000000765 -0.000000013 29 6 -0.000000754 -0.000000526 -0.000000068 30 6 -0.000000502 -0.000000381 -0.000000028 31 6 -0.000000631 -0.000000895 -0.000000001 32 1 0.000000953 0.000000831 0.000000063 33 1 -0.000000698 0.000001785 -0.000000094 34 1 0.000000527 -0.000000719 0.000000051 35 1 -0.000001483 -0.000001430 -0.000000081 36 1 -0.000000377 0.000000785 -0.000000047 37 1 0.000001506 -0.000000788 0.000000135 38 1 0.000001176 -0.000000795 0.000000104 39 1 0.000000700 -0.000001056 0.000000082 40 1 -0.000001297 -0.000000455 -0.000000083 41 1 -0.000000829 -0.000000205 -0.000000050 42 1 -0.000000320 0.000001544 -0.000000064 43 1 0.000000579 0.000001683 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001804 RMS 0.000000699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000023 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 76 144 DE= -4.23D-11 DEPred=-5.57D-11 R= 7.59D-01 Trust test= 7.59D-01 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00303 0.00344 0.00407 0.00738 0.00965 Eigenvalues --- 0.01336 0.01569 0.01644 0.01725 0.01819 Eigenvalues --- 0.01954 0.01973 0.02007 0.02038 0.02106 Eigenvalues --- 0.02135 0.02154 0.02172 0.02198 0.02205 Eigenvalues --- 0.02209 0.02233 0.02258 0.02322 0.02382 Eigenvalues --- 0.02490 0.02544 0.02593 0.02620 0.02989 Eigenvalues --- 0.03182 0.03835 0.04756 0.05200 0.05524 Eigenvalues --- 0.05798 0.06019 0.06537 0.06962 0.07477 Eigenvalues --- 0.07582 0.08082 0.09273 0.11022 0.12329 Eigenvalues --- 0.13140 0.15018 0.15750 0.15830 0.15908 Eigenvalues --- 0.15991 0.15999 0.16006 0.16018 0.16181 Eigenvalues --- 0.16516 0.17394 0.19154 0.20271 0.21196 Eigenvalues --- 0.22003 0.22579 0.22868 0.23052 0.23856 Eigenvalues --- 0.24059 0.24516 0.24830 0.24959 0.25006 Eigenvalues --- 0.25898 0.25965 0.26194 0.26887 0.28091 Eigenvalues --- 0.29405 0.30002 0.31047 0.31325 0.32787 Eigenvalues --- 0.33241 0.33550 0.34396 0.34747 0.34952 Eigenvalues --- 0.35084 0.35225 0.35294 0.35397 0.35419 Eigenvalues --- 0.35451 0.35513 0.35665 0.35854 0.36024 Eigenvalues --- 0.36100 0.36456 0.36840 0.40488 0.42365 Eigenvalues --- 0.42542 0.43607 0.44642 0.45856 0.46597 Eigenvalues --- 0.46941 0.47930 0.48224 0.49784 0.50338 Eigenvalues --- 0.51007 0.51807 0.52205 0.52924 0.54174 Eigenvalues --- 0.54296 0.57003 0.57856 0.58750 0.60486 Eigenvalues --- 0.64524 0.68127 1.28532 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-7.60878339D-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= 3.03465047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 -0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 -0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80238 -0.00000 0.00000 -0.00000 -0.00000 2.80238 R24 2.78317 -0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 0.00000 0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 -0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 -0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 -0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 -0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 0.00000 0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 0.00000 0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 0.00000 0.00000 0.00000 0.00000 1.55291 A2 1.86620 -0.00000 0.00000 -0.00000 -0.00000 1.86620 A3 1.79354 0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 -0.00000 0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 -0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 -0.00000 0.00000 -0.00000 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3.04323 D77 1.24514 -0.00000 0.00000 -0.00001 -0.00001 1.24514 D78 -1.91113 -0.00000 0.00000 -0.00001 -0.00001 -1.91114 D79 -2.69730 -0.00000 0.00000 -0.00001 -0.00001 -2.69730 D80 0.42961 -0.00000 0.00000 -0.00001 -0.00001 0.42961 D81 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D82 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D83 -3.12008 -0.00000 0.00000 0.00000 0.00000 -3.12008 D84 0.01057 0.00000 0.00000 -0.00000 -0.00000 0.01057 D85 -2.95257 0.00000 0.00000 0.00001 0.00001 -2.95256 D86 0.18975 0.00000 0.00000 0.00001 0.00001 0.18975 D87 0.20042 0.00000 0.00000 0.00001 0.00001 0.20043 D88 -2.94045 -0.00000 0.00000 0.00001 0.00001 -2.94044 D89 -3.13180 -0.00000 0.00000 -0.00000 -0.00000 -3.13180 D90 0.02285 -0.00000 0.00000 0.00000 0.00000 0.02286 D91 0.00907 -0.00000 0.00000 0.00000 0.00000 0.00907 D92 -3.11946 0.00000 0.00000 0.00000 0.00000 -3.11946 D93 3.13372 0.00000 0.00000 0.00000 0.00000 3.13372 D94 -0.00710 0.00000 0.00000 -0.00000 -0.00000 -0.00710 D95 -0.00717 0.00000 0.00000 -0.00000 -0.00000 -0.00717 D96 3.13519 -0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 0.00000 -0.00000 -0.00000 -0.01126 D101 -0.00155 0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13370 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.869854D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675936 5.266867 7.282230 2 9 0 -1.112110 8.030606 3.892193 3 9 0 3.895921 9.710000 3.958761 4 8 0 3.114750 5.646232 4.846708 5 1 0 3.306546 5.419899 3.914990 6 7 0 5.274111 7.430741 0.935000 7 7 0 4.410509 6.014522 2.459434 8 7 0 4.980445 7.078954 3.073793 9 7 0 2.050512 7.512679 8.466842 10 7 0 -0.484133 9.387371 15.401928 11 6 0 4.610252 6.276181 1.179772 12 6 0 5.484046 7.909617 2.148437 13 6 0 4.949455 7.185152 4.522149 14 6 0 3.544677 6.939809 5.041685 15 6 0 2.434308 8.036710 4.932843 16 6 0 1.071788 7.565200 4.585903 17 6 0 0.122046 8.444054 4.215664 18 6 0 0.362439 9.864346 4.399285 19 6 0 1.650024 10.255202 4.347601 20 6 0 2.671524 9.404774 4.441682 21 6 0 3.085489 7.562562 6.293818 22 6 0 2.306297 6.890297 7.353246 23 6 0 1.026379 5.483218 8.854798 24 6 0 1.324872 6.728197 9.334690 25 6 0 0.937751 7.281968 10.646724 26 6 0 0.400397 6.469924 11.652747 27 6 0 0.030977 7.006645 12.875482 28 6 0 0.201130 8.375247 13.112439 29 6 0 0.743929 9.195425 12.117805 30 6 0 1.108008 8.648377 10.897411 31 6 0 -0.177891 8.935544 14.378866 32 1 0 4.264356 5.609169 0.403788 33 1 0 5.980241 8.834824 2.399912 34 1 0 0.846362 6.508840 4.649406 35 1 0 -0.458766 10.489136 4.744705 36 1 0 3.720693 8.340019 6.705880 37 1 0 0.459356 4.694687 9.327250 38 1 0 0.277586 5.404645 11.490601 39 1 0 -0.383026 6.371208 13.650057 40 1 0 0.876398 10.255198 12.304031 41 1 0 1.529297 9.276668 10.121828 42 1 0 5.323217 8.167806 4.797225 43 1 0 5.598901 6.417475 4.951391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186888 0.000000 3 F 5.976221 5.282534 0.000000 4 O 2.854098 4.945976 4.232361 0.000000 5 H 3.744411 5.132332 4.330617 0.977809 0.000000 6 N 7.610293 7.063189 4.029586 4.811317 4.098188 7 N 5.594305 6.051174 4.021112 2.741114 1.921186 8 N 5.649282 6.220502 2.980229 2.945630 2.502402 9 N 2.566571 5.585502 5.343833 4.209703 5.164950 10 N 9.358095 11.606428 12.257040 11.762685 12.730272 11 C 6.846089 6.571199 4.474837 4.009961 3.148697 12 C 6.916768 6.823826 3.006791 4.244660 3.749789 13 C 4.691886 6.152576 2.793241 2.416558 2.486747 14 C 3.363179 4.919028 2.995005 1.377024 1.906902 15 C 3.710361 3.695953 2.425912 2.486927 2.940157 16 C 3.594094 2.338214 3.601278 2.814987 3.169635 17 C 4.681124 1.341161 3.988828 4.145154 4.401927 18 C 5.583320 2.407081 3.564180 5.056470 5.353076 19 C 5.787591 3.575697 2.343607 4.861804 5.129461 20 C 5.116853 4.062777 1.351119 3.806196 4.069384 21 C 2.869497 4.858673 3.274261 2.401521 3.209158 22 C 1.742964 4.996469 4.690433 2.912735 3.870939 23 C 1.715139 5.974091 7.076096 4.522461 5.441036 24 C 2.543879 6.103762 6.663486 4.951393 5.917079 25 C 3.990660 7.098315 7.705514 6.407429 7.375278 26 C 4.709115 8.059132 9.050647 7.373490 8.331935 27 C 6.084174 9.113431 10.087310 8.707559 9.671480 28 C 6.769669 9.319674 9.961068 9.179271 10.147451 29 C 6.299602 8.512483 8.761839 8.431276 9.386574 30 C 4.982638 7.374527 7.552772 7.046339 8.000677 31 C 8.201104 10.567024 11.214915 10.607691 11.575568 32 H 7.357313 6.851183 5.439705 4.589390 3.644416 33 H 7.422560 7.292126 2.745967 4.936087 4.594107 34 H 3.026954 2.593213 4.474843 2.434873 2.788846 35 H 6.186120 2.682910 4.493112 6.019480 6.368922 36 H 3.735970 5.600763 3.074770 3.328689 4.060502 37 H 2.447358 6.567929 8.110734 5.294508 6.158326 38 H 4.436749 8.158598 9.399842 7.228359 8.158719 39 H 6.782928 9.924770 11.107571 9.500473 10.454159 40 H 7.123285 8.925357 8.891473 9.047898 9.983073 41 H 4.915620 6.880266 6.616047 6.597016 7.520513 42 H 5.281417 6.500103 2.262423 3.352329 3.520837 43 H 4.705992 6.982962 3.837470 2.603224 2.706321 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193104 6.625935 6.152853 0.000000 10 N 15.693240 14.242254 13.681130 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821930 15.424072 12 C 1.321297 2.200134 1.341604 7.202011 14.610200 13 C 3.610174 2.432207 1.452574 4.906297 12.358934 14 C 4.482948 2.876429 2.439957 3.780530 11.382289 15 C 4.941096 3.756643 3.294871 3.593196 10.951864 16 C 5.568365 4.251298 4.219065 4.002792 11.078249 17 C 6.191392 5.232388 5.174110 4.760142 11.242322 18 C 6.484461 5.913632 5.553496 4.992489 11.045467 19 C 5.723411 5.400817 4.775232 4.964874 11.291852 20 C 4.792398 4.295019 3.551292 4.490834 11.405502 21 C 5.790024 4.342190 3.767400 2.407425 9.951371 22 C 7.091819 5.398527 5.049790 1.301108 8.877114 23 C 9.195612 7.255019 7.183386 2.306094 7.771034 24 C 9.308322 7.569652 7.258448 1.376635 6.866956 25 C 10.636905 8.983217 8.586843 2.458322 5.391330 26 C 11.812975 10.040190 9.744035 3.736336 4.832209 27 C 13.047813 11.342780 10.980690 4.875520 3.509434 28 C 13.225629 11.695231 11.193599 5.074033 2.595330 29 C 12.193924 10.809537 10.208901 4.227094 3.511474 30 C 10.866862 9.436269 8.869490 2.843552 4.834429 31 C 14.585140 13.101857 12.564237 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575389 16.179220 33 H 2.148496 3.228266 2.129973 7.348366 14.530859 34 H 5.852493 4.212300 4.460743 4.126801 11.210392 35 H 7.532165 6.996748 6.633725 5.386100 10.714053 36 H 6.045077 4.890408 4.045901 2.564173 9.715903 37 H 10.054736 8.032463 8.076552 3.348605 7.733897 38 H 11.852892 9.950627 9.785849 4.090256 5.633898 39 H 13.957023 12.179296 11.879608 5.838731 3.489487 40 H 12.512886 11.286690 10.589099 4.860450 3.493012 41 H 10.091031 8.812223 8.149550 2.474328 5.652045 42 H 3.932233 3.306802 2.067198 4.960432 12.152053 43 H 4.154949 2.790072 2.084566 5.113602 12.451398 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615600 1.517732 0.000000 15 C 4.681852 4.131583 2.686965 1.564595 0.000000 16 C 5.077798 5.052513 3.896768 2.591145 1.482953 17 C 5.836122 5.771490 4.998264 3.828769 2.454961 18 C 6.425272 5.926057 5.313557 4.369466 2.813820 19 C 5.884786 5.003780 4.510201 3.881146 2.424731 20 C 4.918009 3.924888 3.181534 2.682993 1.472790 21 C 5.489367 4.801845 2.599158 1.471908 1.581489 22 C 6.617941 6.182810 3.884370 2.622852 2.681231 23 C 8.507583 8.410320 6.087606 4.796177 4.887158 24 C 8.803450 8.386699 6.042099 4.837583 4.724331 25 C 10.204022 9.658345 7.322128 6.191090 5.954641 26 C 11.289094 10.874195 8.488281 7.335764 7.193659 27 C 12.581453 12.067345 9.695435 8.585972 8.361970 28 C 12.893215 12.179301 9.887164 8.853071 8.485723 29 C 11.962901 11.113519 8.911881 7.937472 7.471524 30 C 10.598374 9.810200 7.585625 6.568568 6.140788 31 C 14.290369 13.516415 11.247597 10.248094 9.841689 32 H 1.080138 3.134247 4.462508 4.878384 5.454757 33 H 3.148375 1.079562 2.878858 4.062267 4.430165 34 H 5.124389 5.452076 4.160404 2.760529 2.221777 35 H 7.493510 6.979365 6.341505 5.358495 3.797324 36 H 5.965619 4.905604 2.759031 2.181997 2.211434 37 H 9.279680 9.333737 7.032240 5.738105 5.863477 38 H 11.218056 10.984450 8.576473 7.390476 7.388058 39 H 13.433163 13.002942 10.602668 9.479147 9.311342 40 H 12.390456 11.395976 9.304443 8.417434 7.853865 41 H 9.922479 9.004657 6.886822 5.943948 5.411294 42 H 4.143975 2.666197 1.086726 2.175073 2.895060 43 H 3.901603 3.177457 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640449 3.725285 4.037631 3.619204 2.644905 22 C 3.104464 4.126686 4.620546 4.559297 3.864349 23 C 4.749755 5.577269 6.283844 6.593602 6.128678 24 C 4.828623 5.531309 5.926206 6.116906 5.737513 25 C 6.068915 6.585920 6.784552 7.001886 6.783422 26 C 7.182666 7.699667 8.008511 8.321963 8.109922 27 C 8.373314 8.778774 8.951102 9.268182 9.157101 28 C 8.609068 8.897393 8.840955 9.080524 9.074404 29 C 7.713278 7.962105 7.756838 7.894315 7.917216 30 C 6.403883 6.757189 6.652826 6.765773 6.685294 31 C 9.967029 10.179499 10.037264 10.281491 10.348284 32 H 5.613255 6.302833 7.021074 6.631290 5.766135 33 H 5.521178 6.145576 6.051207 4.955981 3.929538 34 H 1.082010 2.111355 3.399435 3.843460 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377472 4.349922 3.676558 2.713126 37 H 5.576315 6.348215 7.142800 7.558698 7.137743 38 H 7.278297 7.885867 8.377523 8.742651 8.450990 39 H 9.257483 9.672619 9.916376 10.283696 10.164988 40 H 8.175804 8.322919 7.931074 7.993953 8.109392 41 H 5.812478 6.128326 5.869789 5.857799 5.795270 42 H 4.299121 5.240869 5.257939 4.248733 2.947537 43 H 4.684614 5.885937 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092758 4.721745 3.032155 2.508934 1.400089 27 C 7.277182 5.973751 4.413338 3.780067 2.421859 28 C 7.448059 6.309129 5.212713 4.271646 2.796001 29 C 6.485982 5.518662 4.950502 3.764364 2.421356 30 C 5.126645 4.133745 3.767912 2.485200 1.399609 31 C 8.826252 7.727456 6.624512 5.707398 4.231768 32 H 6.316481 7.332820 9.050963 9.468569 10.898729 33 H 5.016049 6.466418 8.799975 8.614028 9.790198 34 H 2.971213 3.096396 4.332393 4.714761 6.047636 35 H 4.850395 5.234664 6.645128 6.196288 6.860759 36 H 1.085227 2.126333 4.476437 3.904942 4.939078 37 H 4.931834 3.482611 1.080050 2.210053 2.943450 38 H 6.288678 4.841542 2.741226 2.737983 2.161548 39 H 8.219742 6.866712 5.076362 4.654756 3.404988 40 H 6.946440 6.154465 5.889949 4.632262 3.404487 41 H 4.473651 3.736782 4.030949 2.675085 2.145756 42 H 2.759265 4.155368 6.491050 6.216738 7.364351 43 H 3.070924 4.102890 6.084190 6.130023 7.410160 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925190 13.244530 13.626108 12.746483 11.371694 33 H 11.060849 12.184972 12.180623 11.044747 9.796984 34 H 7.017634 8.281363 8.690381 7.937582 6.609360 35 H 8.038238 8.858731 8.655805 7.581738 6.610519 36 H 6.244447 7.311353 7.309759 6.235525 4.948751 37 H 2.926240 4.256596 5.285912 5.303284 4.303234 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871143 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609016 9.726990 9.768398 8.695790 7.430424 43 H 8.481472 9.702582 9.978553 9.090943 7.778187 31 32 33 34 35 31 C 0.000000 32 H 15.036660 0.000000 33 H 13.469524 4.163366 0.000000 34 H 10.079701 5.524252 6.068536 0.000000 35 H 9.762663 8.060119 7.049511 4.189892 0.000000 36 H 8.627186 6.889809 4.887918 3.980461 5.092424 37 H 6.626446 9.743843 9.777981 5.032211 7.444347 38 H 4.584407 11.783615 11.266189 6.953035 8.479468 39 H 2.673774 14.058538 13.157748 9.085265 9.811644 40 H 2.675435 13.216642 11.232019 8.522287 7.679896 41 H 4.599264 10.741108 8.923795 6.170468 5.859687 42 H 11.075174 5.193274 2.573655 4.776636 6.230783 43 H 11.339722 4.807812 3.535399 4.762999 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585208 2.284112 0.000000 39 H 8.302911 4.712429 2.456400 0.000000 40 H 6.564848 6.320952 4.954605 4.299223 0.000000 41 H 4.165121 4.771863 4.293353 4.954500 2.479074 42 H 2.498140 7.499389 8.825800 10.684644 8.971262 43 H 3.209684 6.966423 8.491377 10.557101 9.544185 41 42 43 41 H 0.000000 42 H 6.631350 0.000000 43 H 7.174265 1.778603 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): 0.3240872 0.0641934 0.0618321 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 2862.2131071167 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 = 2862.1790149020 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000012 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1973 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2245 2154. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001236 -0.000000289 0.000000124 2 9 -0.000000233 -0.000001774 0.000000052 3 9 -0.000001164 0.000000773 -0.000000109 4 8 0.000000975 0.000000408 0.000000046 5 1 0.000001070 0.000000460 0.000000101 6 7 -0.000000014 0.000001428 -0.000000085 7 7 0.000000748 0.000001049 0.000000036 8 7 0.000000195 0.000001305 -0.000000021 9 7 -0.000000015 0.000000042 -0.000000017 10 7 -0.000000863 -0.000001012 -0.000000030 11 6 0.000000580 0.000001001 0.000000074 12 6 -0.000000140 0.000001427 0.000000016 13 6 0.000000212 0.000001344 -0.000000049 14 6 0.000000261 0.000000568 -0.000000012 15 6 -0.000000132 0.000000162 -0.000000083 16 6 -0.000000037 -0.000000652 0.000000016 17 6 -0.000000579 -0.000001172 -0.000000002 18 6 -0.000001143 -0.000001006 -0.000000056 19 6 -0.000001279 -0.000000360 -0.000000077 20 6 -0.000001046 0.000000208 -0.000000118 21 6 0.000000027 0.000000430 0.000000015 22 6 0.000000359 0.000000080 0.000000047 23 6 0.000001157 -0.000000508 0.000000076 24 6 0.000000448 -0.000000352 0.000000022 25 6 0.000000211 -0.000000471 0.000000023 26 6 0.000000625 -0.000000725 0.000000076 27 6 0.000000360 -0.000000771 0.000000075 28 6 -0.000000359 -0.000000770 0.000000017 29 6 -0.000000806 -0.000000565 0.000000031 30 6 -0.000000482 -0.000000401 -0.000000019 31 6 -0.000000544 -0.000000989 -0.000000125 32 1 0.000000910 0.000000840 0.000000027 33 1 -0.000000669 0.000001784 -0.000000091 34 1 0.000000517 -0.000000802 0.000000060 35 1 -0.000001538 -0.000001408 -0.000000070 36 1 -0.000000383 0.000000796 -0.000000040 37 1 0.000001524 -0.000000781 0.000000127 38 1 0.000001174 -0.000000802 0.000000100 39 1 0.000000696 -0.000001043 0.000000055 40 1 -0.000001308 -0.000000467 -0.000000094 41 1 -0.000000812 -0.000000204 -0.000000067 42 1 -0.000000321 0.000001537 -0.000000051 43 1 0.000000577 0.000001683 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001784 RMS 0.000000700 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 0.000000050 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 76 145 DE= 4.55D-12 DEPred=-1.87D-12 R=-2.43D+00 Trust test=-2.43D+00 RLast= 2.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00270 0.00323 0.00418 0.00756 0.00944 Eigenvalues --- 0.01334 0.01569 0.01647 0.01731 0.01819 Eigenvalues --- 0.01950 0.01974 0.01996 0.02039 0.02106 Eigenvalues --- 0.02136 0.02154 0.02172 0.02198 0.02205 Eigenvalues --- 0.02210 0.02234 0.02255 0.02322 0.02382 Eigenvalues --- 0.02489 0.02544 0.02593 0.02620 0.02984 Eigenvalues --- 0.03111 0.03791 0.04746 0.05200 0.05540 Eigenvalues --- 0.05797 0.06009 0.06531 0.06962 0.07482 Eigenvalues --- 0.07594 0.08082 0.09274 0.11045 0.12328 Eigenvalues --- 0.13201 0.15021 0.15756 0.15834 0.15909 Eigenvalues --- 0.15992 0.15999 0.16006 0.16017 0.16184 Eigenvalues --- 0.16528 0.17390 0.19176 0.20276 0.21204 Eigenvalues --- 0.22004 0.22580 0.22868 0.23050 0.23856 Eigenvalues --- 0.24061 0.24515 0.24848 0.24975 0.25005 Eigenvalues --- 0.25900 0.25964 0.26163 0.26903 0.28102 Eigenvalues --- 0.29441 0.30001 0.31097 0.31327 0.32769 Eigenvalues --- 0.33231 0.33548 0.34399 0.34749 0.34954 Eigenvalues --- 0.35082 0.35225 0.35294 0.35394 0.35419 Eigenvalues --- 0.35451 0.35512 0.35666 0.35854 0.36026 Eigenvalues --- 0.36116 0.36467 0.36871 0.40558 0.42386 Eigenvalues --- 0.42542 0.43575 0.44645 0.45857 0.46597 Eigenvalues --- 0.46930 0.47928 0.48225 0.49797 0.50344 Eigenvalues --- 0.51003 0.51930 0.52267 0.52925 0.54225 Eigenvalues --- 0.54387 0.57032 0.57857 0.58745 0.60520 Eigenvalues --- 0.64522 0.68175 1.28534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-5.59192144D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.70199382D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003623 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29373 R2 3.24114 -0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 -0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 0.00000 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0.00000 3.13519 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D100 -0.01126 0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13370 0.00000 0.00000 0.00000 0.00000 3.13371 D104 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 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 0.000036 0.000004 NO Predicted change in Energy=-2.020051D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.676004 5.266840 7.282250 2 9 0 -1.112118 8.030625 3.892282 3 9 0 3.895922 9.709994 3.958750 4 8 0 3.114755 5.646227 4.846702 5 1 0 3.306540 5.419897 3.914981 6 7 0 5.274087 7.430747 0.934978 7 7 0 4.410482 6.014530 2.459412 8 7 0 4.980436 7.078952 3.073772 9 7 0 2.050529 7.512673 8.466840 10 7 0 -0.484212 9.387399 15.401883 11 6 0 4.610217 6.276193 1.179750 12 6 0 5.484040 7.909613 2.148416 13 6 0 4.949460 7.185144 4.522128 14 6 0 3.544688 6.939802 5.041679 15 6 0 2.434322 8.036707 4.932856 16 6 0 1.071793 7.565205 4.585941 17 6 0 0.122047 8.444065 4.215727 18 6 0 0.362451 9.864355 4.399349 19 6 0 1.650037 10.255207 4.347640 20 6 0 2.671534 9.404772 4.441696 21 6 0 3.085518 7.562550 6.293822 22 6 0 2.306333 6.890283 7.353253 23 6 0 1.026435 5.483196 8.854812 24 6 0 1.324898 6.728187 9.334692 25 6 0 0.937756 7.281965 10.646716 26 6 0 0.400388 6.469927 11.652737 27 6 0 0.030947 7.006656 12.875462 28 6 0 0.201093 8.375260 13.112413 29 6 0 0.743906 9.195432 12.117781 30 6 0 1.108007 8.648376 10.897397 31 6 0 -0.177951 8.935565 14.378830 32 1 0 4.264306 5.609190 0.403766 33 1 0 5.980248 8.834813 2.399892 34 1 0 0.846364 6.508846 4.649445 35 1 0 -0.458744 10.489148 4.744787 36 1 0 3.720730 8.340003 6.705879 37 1 0 0.459426 4.694658 9.327269 38 1 0 0.277579 5.404647 11.490596 39 1 0 -0.383069 6.371223 13.650034 40 1 0 0.876371 10.255206 12.304003 41 1 0 1.529307 9.276662 10.121817 42 1 0 5.323228 8.167795 4.797206 43 1 0 5.598909 6.417462 4.951360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186908 0.000000 3 F 5.976229 5.282534 0.000000 4 O 2.854092 4.945981 4.232361 0.000000 5 H 3.744406 5.132344 4.330614 0.977809 0.000000 6 N 7.610294 7.063223 4.029578 4.811321 4.098192 7 N 5.594299 6.051187 4.021099 2.741114 1.921186 8 N 5.649275 6.220518 2.980223 2.945631 2.502404 9 N 2.566571 5.585444 5.343835 4.209703 5.164949 10 N 9.358096 11.606292 12.257036 11.762686 12.730270 11 C 6.846087 6.571224 4.474823 4.009962 3.148699 12 C 6.916766 6.823856 3.006792 4.244664 3.749793 13 C 4.691874 6.152583 2.793243 2.416558 2.486747 14 C 3.363174 4.919029 2.995006 1.377024 1.906902 15 C 3.710373 3.695953 2.425911 2.486927 2.940158 16 C 3.594111 2.338214 3.601277 2.814990 3.169642 17 C 4.681144 1.341161 3.988828 4.145158 4.401936 18 C 5.583340 2.407080 3.564179 5.056472 5.353082 19 C 5.787609 3.575697 2.343607 4.861806 5.129466 20 C 5.116865 4.062777 1.351119 3.806196 4.069384 21 C 2.869496 4.858666 3.274268 2.401521 3.209158 22 C 1.742964 4.996449 4.690438 2.912734 3.870938 23 C 1.715138 5.974070 7.076101 4.522456 5.441031 24 C 2.543880 6.103705 6.663489 4.951392 5.917076 25 C 3.990660 7.098230 7.705515 6.407428 7.375276 26 C 4.709116 8.059039 9.050648 7.373493 8.331936 27 C 6.084175 9.113322 10.087310 8.707562 9.671480 28 C 6.769670 9.319555 9.961066 9.179272 10.147449 29 C 6.299603 8.512370 8.761836 8.431274 9.386570 30 C 4.982639 7.374430 7.552770 7.046337 8.000673 31 C 8.201105 10.566895 11.214912 10.607692 11.575566 32 H 7.357313 6.851206 5.439688 4.589391 3.644418 33 H 7.422558 7.292160 2.745978 4.936092 4.594111 34 H 3.026969 2.593214 4.474843 2.434876 2.788855 35 H 6.186143 2.682908 4.493112 6.019483 6.368929 36 H 3.735966 5.600756 3.074782 3.328690 4.060503 37 H 2.447357 6.567916 8.110740 5.294502 6.158319 38 H 4.436750 8.158517 9.399847 7.228365 8.158724 39 H 6.782928 9.924659 11.107572 9.500477 10.454161 40 H 7.123286 8.925239 8.891468 9.047895 9.983067 41 H 4.915621 6.880177 6.616044 6.597011 7.520506 42 H 5.281405 6.500107 2.262429 3.352329 3.520838 43 H 4.705971 6.982967 3.837474 2.603224 2.706321 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193106 6.625934 6.152857 0.000000 10 N 15.693241 14.242254 13.681140 7.618026 0.000000 11 C 1.354117 1.321324 2.090169 7.821929 15.424067 12 C 1.321297 2.200134 1.341603 7.202017 14.610211 13 C 3.610174 2.432207 1.452574 4.906305 12.358955 14 C 4.482951 2.876427 2.439957 3.780532 11.382292 15 C 4.941101 3.756638 3.294872 3.593181 10.951837 16 C 5.568383 4.251301 4.219074 4.002757 11.078183 17 C 6.191417 5.232395 5.174122 4.760094 11.242219 18 C 6.484481 5.913634 5.553504 4.992444 11.045364 19 C 5.723423 5.400814 4.775236 4.964846 11.291784 20 C 4.792403 4.295012 3.551292 4.490821 11.405469 21 C 5.790027 4.342187 3.767399 2.407426 9.951373 22 C 7.091821 5.398524 5.049790 1.301108 8.877115 23 C 9.195612 7.255014 7.183382 2.306093 7.771035 24 C 9.308323 7.569650 7.258451 1.376635 6.866956 25 C 10.636906 8.983216 8.586848 2.458322 5.391331 26 C 11.812980 10.040192 9.744044 3.736338 4.832209 27 C 13.047817 11.342783 10.980700 4.875521 3.509434 28 C 13.225631 11.695231 11.193607 5.074034 2.595330 29 C 12.193923 10.809533 10.208906 4.227093 3.511473 30 C 10.866860 9.436264 8.869493 2.843550 4.834429 31 C 14.585141 13.101858 12.564246 6.476293 1.159563 32 H 2.149398 2.100321 3.130811 8.575384 16.179208 33 H 2.148496 3.228266 2.129973 7.348375 14.530876 34 H 5.852513 4.212307 4.460753 4.126764 11.210326 35 H 7.532186 6.996750 6.633732 5.386050 10.713925 36 H 6.045078 4.890405 4.045900 2.564183 9.715917 37 H 10.054736 8.032457 8.076547 3.348605 7.733899 38 H 11.852900 9.950634 9.785861 4.090260 5.633898 39 H 13.957029 12.179301 11.879620 5.838733 3.489487 40 H 12.512882 11.286684 10.589103 4.860448 3.493012 41 H 10.091026 8.812214 8.149549 2.474324 5.652045 42 H 3.932234 3.306802 2.067198 4.960440 12.152076 43 H 4.154947 2.790075 2.084566 5.113618 12.451438 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615604 1.517732 0.000000 15 C 4.681851 4.131590 2.686964 1.564594 0.000000 16 C 5.077808 5.052532 3.896771 2.591146 1.482953 17 C 5.836137 5.771515 4.998268 3.828769 2.454960 18 C 6.425282 5.926077 5.313559 4.369466 2.813819 19 C 5.884789 5.003796 4.510202 3.881147 2.424731 20 C 4.918006 3.924898 3.181535 2.682993 1.472789 21 C 5.489367 4.801849 2.599156 1.471908 1.581490 22 C 6.617940 6.182814 3.884370 2.622851 2.681229 23 C 8.507580 8.410321 6.087602 4.796174 4.887157 24 C 8.803448 8.386704 6.042104 4.837583 4.724321 25 C 10.204019 9.658352 7.322139 6.191091 5.954624 26 C 11.289095 10.874206 8.488296 7.335768 7.193643 27 C 12.581453 12.067356 9.695453 8.585977 8.361950 28 C 12.893212 12.179310 9.887182 8.853074 8.485699 29 C 11.962894 11.113526 8.911896 7.937472 7.471499 30 C 10.598368 9.810205 7.585635 6.568567 6.140766 31 C 14.290364 13.516425 11.247617 10.248097 9.841663 32 H 1.080138 3.134247 4.462508 4.878383 5.454753 33 H 3.148375 1.079563 2.878857 4.062273 4.430177 34 H 5.124403 5.452095 4.160407 2.760529 2.221777 35 H 7.493520 6.979386 6.341506 5.358495 3.797324 36 H 5.965618 4.905606 2.759030 2.181998 2.211435 37 H 9.279676 9.333736 7.032233 5.738100 5.863478 38 H 11.218061 10.984463 8.576490 7.390482 7.388047 39 H 13.433165 13.002955 10.602688 9.479152 9.311322 40 H 12.390446 11.395981 9.304457 8.417432 7.853837 41 H 9.922469 9.004658 6.886829 5.943944 5.411271 42 H 4.143975 2.666197 1.086727 2.175073 2.895059 43 H 3.901604 3.177453 1.093325 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761750 2.373265 1.346594 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640446 3.725280 4.037627 3.619203 2.644907 22 C 3.104452 4.126670 4.620533 4.559292 3.864348 23 C 4.749745 5.577255 6.283835 6.593601 6.128679 24 C 4.828591 5.531265 5.926168 6.116884 5.737503 25 C 6.068871 6.585855 6.784491 7.001848 6.783404 26 C 7.182620 7.699598 8.008447 8.321923 8.109904 27 C 8.373261 8.778693 8.951024 9.268133 9.157078 28 C 8.609009 8.897303 8.840867 9.080467 9.074377 29 C 7.713220 7.962017 7.756750 7.894257 7.917188 30 C 6.403831 6.757113 6.652751 6.765724 6.685270 31 C 9.966966 10.179402 10.037167 10.281428 10.348254 32 H 5.613263 6.302847 7.021081 6.631290 5.766128 33 H 5.521200 6.145605 6.051234 4.956003 3.929555 34 H 1.082010 2.111356 3.399436 3.843462 3.429402 35 H 3.304122 2.190796 1.088143 2.158567 3.326617 36 H 3.480132 4.377466 4.349916 3.676556 2.713129 37 H 5.576309 6.348208 7.142799 7.558701 7.137746 38 H 7.278258 7.885808 8.377469 8.742619 8.450977 39 H 9.257429 9.672536 9.916297 10.283646 10.164965 40 H 8.175743 8.322826 7.930979 7.993890 8.109360 41 H 5.812429 6.128254 5.869717 5.857751 5.795246 42 H 4.299122 5.240871 5.257939 4.248733 2.947538 43 H 4.684616 5.885941 6.293352 5.539526 4.213467 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423368 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862027 3.587941 2.540542 1.475791 0.000000 26 C 6.092760 4.721747 3.032154 2.508934 1.400089 27 C 7.277184 5.973752 4.413338 3.780067 2.421860 28 C 7.448060 6.309130 5.212714 4.271647 2.796002 29 C 6.485982 5.518661 4.950503 3.764364 2.421356 30 C 5.126644 4.133744 3.767914 2.485200 1.399609 31 C 8.826254 7.727456 6.624513 5.707399 4.231768 32 H 6.316479 7.332818 9.050959 9.468564 10.898722 33 H 5.016054 6.466423 8.799977 8.614035 9.790208 34 H 2.971209 3.096382 4.332378 4.714726 6.047589 35 H 4.850390 5.234651 6.645120 6.196243 6.860685 36 H 1.085227 2.126335 4.476437 3.904948 4.939088 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288683 4.841546 2.741224 2.737984 2.161548 39 H 8.219746 6.866714 5.076362 4.654756 3.404989 40 H 6.946439 6.154464 5.889951 4.632262 3.404487 41 H 4.473648 3.736779 4.030951 2.675084 2.145756 42 H 2.759262 4.155367 6.491046 6.216743 7.364363 43 H 3.070922 4.102890 6.084185 6.130034 7.410182 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925187 13.244525 13.626098 12.746470 11.371683 33 H 11.060862 12.184987 12.180638 11.044759 9.796994 34 H 7.017586 8.281308 8.690322 7.937524 6.609308 35 H 8.038160 8.858635 8.655696 7.581630 6.610428 36 H 6.244459 7.311366 7.309772 6.235537 4.948762 37 H 2.926238 4.256595 5.285913 5.303287 4.303237 38 H 1.084525 2.131928 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155561 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609032 9.727009 9.768418 8.695807 7.430437 43 H 8.481499 9.702615 9.978586 9.090971 7.778209 31 32 33 34 35 31 C 0.000000 32 H 15.036649 0.000000 33 H 13.469540 4.163366 0.000000 34 H 10.079638 5.524265 6.068557 0.000000 35 H 9.762543 8.060128 7.049537 4.189893 0.000000 36 H 8.627200 6.889807 4.887922 3.980457 5.092417 37 H 6.626447 9.743839 9.777981 5.032200 7.444346 38 H 4.584407 11.783617 11.266205 6.952993 8.479402 39 H 2.673773 14.058535 13.157765 9.085210 9.811547 40 H 2.675435 13.216626 11.232030 8.522228 7.679779 41 H 4.599264 10.741093 8.923802 6.170419 5.859600 42 H 11.075196 5.193274 2.573655 4.776637 6.230781 43 H 11.339759 4.807815 3.535392 4.763002 7.301812 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585220 2.284104 0.000000 39 H 8.302924 4.712426 2.456400 0.000000 40 H 6.564859 6.320956 4.954605 4.299222 0.000000 41 H 4.165129 4.771867 4.293353 4.954500 2.479074 42 H 2.498137 7.499382 8.825816 10.684665 8.971278 43 H 3.209682 6.966414 8.491404 10.557136 9.544213 41 42 43 41 H 0.000000 42 H 6.631358 0.000000 43 H 7.174281 1.778604 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): 0.3240888 0.0641936 0.0618321 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 2862.2142732923 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 = 2862.1801810548 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000047 -0.000026 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1755 1253. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2502 856. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001192 -0.000000082 0.000000077 2 9 -0.000000234 -0.000001780 0.000000001 3 9 -0.000001107 0.000000632 -0.000000048 4 8 0.000000920 0.000000330 0.000000117 5 1 0.000001038 0.000000582 -0.000000057 6 7 0.000000184 0.000001131 0.000000108 7 7 0.000000733 0.000000976 0.000000171 8 7 0.000000295 0.000001085 -0.000000191 9 7 0.000000123 0.000000039 0.000000045 10 7 -0.000000796 -0.000001066 -0.000000008 11 6 0.000000556 0.000001211 -0.000000174 12 6 -0.000000485 0.000001849 -0.000000072 13 6 0.000000217 0.000001302 -0.000000008 14 6 0.000000631 0.000000719 0.000000062 15 6 -0.000000540 -0.000000112 0.000000271 16 6 0.000000173 -0.000000761 -0.000000024 17 6 -0.000000505 -0.000000995 -0.000000098 18 6 -0.000001299 -0.000000978 -0.000000064 19 6 -0.000001527 -0.000000646 -0.000000076 20 6 -0.000000656 0.000000408 -0.000000150 21 6 -0.000000073 0.000000613 -0.000000164 22 6 0.000000344 0.000000011 -0.000000045 23 6 0.000000888 -0.000000587 0.000000251 24 6 0.000000537 -0.000000407 0.000000012 25 6 0.000000166 -0.000000599 0.000000016 26 6 0.000000569 -0.000000797 0.000000201 27 6 0.000000378 -0.000001123 -0.000000083 28 6 -0.000000330 -0.000000693 0.000000107 29 6 -0.000000686 -0.000000499 -0.000000210 30 6 -0.000000505 -0.000000147 0.000000017 31 6 -0.000000614 -0.000000861 -0.000000117 32 1 0.000000975 0.000000827 0.000000123 33 1 -0.000000712 0.000001749 -0.000000127 34 1 0.000000527 -0.000000698 0.000000084 35 1 -0.000001466 -0.000001449 -0.000000060 36 1 -0.000000374 0.000000729 -0.000000062 37 1 0.000001521 -0.000000740 0.000000110 38 1 0.000001192 -0.000000739 0.000000116 39 1 0.000000725 -0.000001063 0.000000065 40 1 -0.000001297 -0.000000450 -0.000000103 41 1 -0.000000862 -0.000000218 0.000000009 42 1 -0.000000321 0.000001536 -0.000000091 43 1 0.000000503 0.000001761 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001849 RMS 0.000000708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000070 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 76 146 DE= 1.91D-11 DEPred=-2.02D-11 R=-9.45D-01 Trust test=-9.45D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00299 0.00343 0.00419 0.00757 0.00950 Eigenvalues --- 0.01337 0.01569 0.01648 0.01731 0.01819 Eigenvalues --- 0.01953 0.01974 0.02001 0.02040 0.02106 Eigenvalues --- 0.02136 0.02154 0.02172 0.02198 0.02205 Eigenvalues --- 0.02210 0.02234 0.02256 0.02323 0.02382 Eigenvalues --- 0.02489 0.02544 0.02593 0.02621 0.02988 Eigenvalues --- 0.03169 0.03807 0.04747 0.05201 0.05542 Eigenvalues --- 0.05797 0.06016 0.06535 0.06962 0.07483 Eigenvalues --- 0.07598 0.08081 0.09274 0.11049 0.12335 Eigenvalues --- 0.13189 0.15031 0.15757 0.15834 0.15908 Eigenvalues --- 0.15992 0.15999 0.16006 0.16017 0.16184 Eigenvalues --- 0.16532 0.17400 0.19206 0.20278 0.21204 Eigenvalues --- 0.22004 0.22580 0.22868 0.23053 0.23857 Eigenvalues --- 0.24061 0.24517 0.24846 0.24974 0.25006 Eigenvalues --- 0.25899 0.25966 0.26188 0.26901 0.28101 Eigenvalues --- 0.29459 0.30006 0.31083 0.31325 0.32790 Eigenvalues --- 0.33239 0.33557 0.34398 0.34750 0.34953 Eigenvalues --- 0.35082 0.35227 0.35295 0.35397 0.35419 Eigenvalues --- 0.35452 0.35512 0.35668 0.35854 0.36027 Eigenvalues --- 0.36119 0.36467 0.36863 0.40552 0.42384 Eigenvalues --- 0.42542 0.43643 0.44644 0.45857 0.46597 Eigenvalues --- 0.46968 0.47933 0.48225 0.49818 0.50337 Eigenvalues --- 0.51005 0.51955 0.52302 0.52926 0.54234 Eigenvalues --- 0.54431 0.57032 0.57857 0.58748 0.60519 Eigenvalues --- 0.64522 0.68176 1.28534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-6.48341876D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99084882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 -0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 -0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95665 -0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80238 -0.00000 0.00000 -0.00000 -0.00000 2.80238 R24 2.78317 -0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 -0.00000 0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 -0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 -0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 -0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 -0.00000 0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 0.00000 0.00000 0.00000 0.00000 2.79109 R33 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 -0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 -0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A12 1.92772 -0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90440 0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 -0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 -0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01216 -0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 0.00000 0.00000 -0.00000 -0.00000 2.00480 A24 2.11732 -0.00000 0.00000 0.00000 0.00000 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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=-1.793155D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675951 5.266860 7.282236 2 9 0 -1.112108 8.030613 3.892211 3 9 0 3.895926 9.709997 3.958762 4 8 0 3.114751 5.646231 4.846706 5 1 0 3.306541 5.419900 3.914987 6 7 0 5.274102 7.430744 0.934994 7 7 0 4.410497 6.014525 2.459427 8 7 0 4.980442 7.078953 3.073788 9 7 0 2.050517 7.512677 8.466843 10 7 0 -0.484156 9.387378 15.401916 11 6 0 4.610238 6.276187 1.179765 12 6 0 5.484044 7.909616 2.148432 13 6 0 4.949457 7.185148 4.522144 14 6 0 3.544681 6.939806 5.041684 15 6 0 2.434313 8.036709 4.932848 16 6 0 1.071791 7.565203 4.585913 17 6 0 0.122049 8.444059 4.215678 18 6 0 0.362446 9.864350 4.399298 19 6 0 1.650031 10.255203 4.347609 20 6 0 2.671530 9.404773 4.441687 21 6 0 3.085497 7.562558 6.293820 22 6 0 2.306307 6.890293 7.353249 23 6 0 1.026391 5.483213 8.854802 24 6 0 1.324878 6.728195 9.334691 25 6 0 0.937752 7.281967 10.646723 26 6 0 0.400403 6.469923 11.652748 27 6 0 0.030977 7.006646 12.875480 28 6 0 0.201119 8.375250 13.112433 29 6 0 0.743914 9.195428 12.117796 30 6 0 1.108000 8.648378 10.897405 31 6 0 -0.177908 8.935549 14.378857 32 1 0 4.264336 5.609179 0.403781 33 1 0 5.980244 8.834819 2.399908 34 1 0 0.846363 6.508843 4.649417 35 1 0 -0.458756 10.489142 4.744722 36 1 0 3.720704 8.340012 6.705881 37 1 0 0.459370 4.694681 9.327255 38 1 0 0.277599 5.404642 11.490605 39 1 0 -0.383024 6.371208 13.650057 40 1 0 0.876376 10.255203 12.304019 41 1 0 1.529286 9.276669 10.121821 42 1 0 5.323222 8.167800 4.797221 43 1 0 5.598903 6.417468 4.951382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186894 0.000000 3 F 5.976222 5.282534 0.000000 4 O 2.854097 4.945976 4.232361 0.000000 5 H 3.744410 5.132329 4.330615 0.977809 0.000000 6 N 7.610293 7.063191 4.029582 4.811318 4.098189 7 N 5.594303 6.051170 4.021107 2.741113 1.921186 8 N 5.649281 6.220502 2.980226 2.945630 2.502402 9 N 2.566571 5.585491 5.343832 4.209703 5.164949 10 N 9.358095 11.606396 12.257038 11.762685 12.730271 11 C 6.846088 6.571197 4.474831 4.009961 3.148697 12 C 6.916767 6.823829 3.006790 4.244661 3.749790 13 C 4.691884 6.152576 2.793240 2.416558 2.486747 14 C 3.363178 4.919027 2.995004 1.377024 1.906902 15 C 3.710364 3.695953 2.425912 2.486927 2.940156 16 C 3.594099 2.338214 3.601278 2.814987 3.169633 17 C 4.681130 1.341161 3.988829 4.145154 4.401925 18 C 5.583326 2.407081 3.564181 5.056470 5.353073 19 C 5.787596 3.575696 2.343607 4.861803 5.129459 20 C 5.116856 4.062777 1.351119 3.806196 4.069381 21 C 2.869497 4.858672 3.274261 2.401521 3.209157 22 C 1.742964 4.996466 4.690433 2.912735 3.870939 23 C 1.715139 5.974089 7.076096 4.522461 5.441035 24 C 2.543879 6.103752 6.663486 4.951393 5.917078 25 C 3.990660 7.098297 7.705514 6.407429 7.375277 26 C 4.709115 8.059118 9.050646 7.373491 8.331935 27 C 6.084174 9.113412 10.087309 8.707560 9.671480 28 C 6.769669 9.319647 9.961066 9.179272 10.147450 29 C 6.299602 8.512453 8.761838 8.431276 9.386573 30 C 4.982638 7.374500 7.552770 7.046339 8.000676 31 C 8.201104 10.566995 11.214913 10.607691 11.575567 32 H 7.357313 6.851178 5.439698 4.589390 3.644416 33 H 7.422560 7.292131 2.745969 4.936089 4.594108 34 H 3.026958 2.593213 4.474843 2.434873 2.788845 35 H 6.186127 2.682910 4.493112 6.019480 6.368919 36 H 3.735969 5.600763 3.074772 3.328689 4.060502 37 H 2.447358 6.567928 8.110735 5.294507 6.158325 38 H 4.436750 8.158591 9.399842 7.228360 8.158720 39 H 6.782927 9.924754 11.107570 9.500473 10.454160 40 H 7.123285 8.925323 8.891471 9.047898 9.983071 41 H 4.915620 6.880237 6.616046 6.597016 7.520511 42 H 5.281415 6.500103 2.262423 3.352329 3.520838 43 H 4.705988 6.982961 3.837469 2.603224 2.706322 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193104 6.625934 6.152854 0.000000 10 N 15.693240 14.242253 13.681133 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821929 15.424070 12 C 1.321297 2.200134 1.341604 7.202012 14.610203 13 C 3.610174 2.432207 1.452574 4.906300 12.358940 14 C 4.482948 2.876428 2.439957 3.780531 11.382290 15 C 4.941097 3.756640 3.294871 3.593192 10.951856 16 C 5.568367 4.251294 4.219065 4.002784 11.078232 17 C 6.191393 5.232384 5.174109 4.760133 11.242298 18 C 6.484460 5.913626 5.553495 4.992481 11.045444 19 C 5.723408 5.400811 4.775230 4.964869 11.291837 20 C 4.792397 4.295013 3.551290 4.490831 11.405494 21 C 5.790025 4.342189 3.767399 2.407426 9.951372 22 C 7.091819 5.398526 5.049790 1.301108 8.877114 23 C 9.195612 7.255018 7.183385 2.306094 7.771033 24 C 9.308322 7.569651 7.258449 1.376635 6.866956 25 C 10.636905 8.983216 8.586844 2.458322 5.391330 26 C 11.812975 10.040189 9.744036 3.736336 4.832209 27 C 13.047813 11.342780 10.980692 4.875520 3.509434 28 C 13.225629 11.695231 11.193601 5.074033 2.595330 29 C 12.193924 10.809536 10.208904 4.227094 3.511473 30 C 10.866861 9.436268 8.869492 2.843552 4.834428 31 C 14.585140 13.101857 12.564240 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575387 16.179215 33 H 2.148496 3.228266 2.129973 7.348368 14.530864 34 H 5.852496 4.212299 4.460744 4.126791 11.210374 35 H 7.532164 6.996742 6.633723 5.386091 10.714024 36 H 6.045076 4.890407 4.045901 2.564176 9.715907 37 H 10.054736 8.032462 8.076552 3.348605 7.733896 38 H 11.852893 9.950627 9.785850 4.090255 5.633898 39 H 13.957024 12.179296 11.879610 5.838731 3.489486 40 H 12.512885 11.286689 10.589103 4.860450 3.493012 41 H 10.091030 8.812221 8.149553 2.474329 5.652045 42 H 3.932233 3.306802 2.067198 4.960435 12.152061 43 H 4.154949 2.790073 2.084567 5.113608 12.451410 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615601 1.517732 0.000000 15 C 4.681850 4.131584 2.686965 1.564595 0.000000 16 C 5.077796 5.052515 3.896768 2.591145 1.482953 17 C 5.836118 5.771493 4.998264 3.828769 2.454961 18 C 6.425267 5.926058 5.313557 4.369466 2.813820 19 C 5.884780 5.003780 4.510201 3.881146 2.424730 20 C 4.918005 3.924888 3.181534 2.682993 1.472790 21 C 5.489367 4.801846 2.599158 1.471908 1.581488 22 C 6.617940 6.182811 3.884371 2.622852 2.681230 23 C 8.507582 8.410321 6.087606 4.796177 4.887157 24 C 8.803449 8.386700 6.042101 4.837583 4.724328 25 C 10.204020 9.658347 7.322132 6.191090 5.954636 26 C 11.289093 10.874197 8.488284 7.335764 7.193655 27 C 12.581453 12.067347 9.695439 8.585973 8.361965 28 C 12.893214 12.179303 9.887170 8.853072 8.485716 29 C 11.962899 11.113522 8.911888 7.937473 7.471516 30 C 10.598372 9.810202 7.585631 6.568569 6.140780 31 C 14.290367 13.516417 11.247603 10.248095 9.841681 32 H 1.080138 3.134247 4.462508 4.878383 5.454754 33 H 3.148375 1.079562 2.878858 4.062269 4.430168 34 H 5.124389 5.452080 4.160404 2.760529 2.221777 35 H 7.493505 6.979366 6.341505 5.358495 3.797324 36 H 5.965618 4.905604 2.759031 2.181997 2.211434 37 H 9.279679 9.333737 7.032239 5.738104 5.863477 38 H 11.218056 10.984451 8.576474 7.390476 7.388056 39 H 13.433163 13.002944 10.602671 9.479147 9.311337 40 H 12.390453 11.395979 9.304451 8.417435 7.853855 41 H 9.922476 9.004659 6.886829 5.943949 5.411286 42 H 4.143975 2.666197 1.086726 2.175073 2.895060 43 H 3.901604 3.177456 1.093324 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761748 2.373264 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332495 0.000000 21 C 2.640448 3.725285 4.037632 3.619204 2.644905 22 C 3.104462 4.126684 4.620545 4.559297 3.864349 23 C 4.749753 5.577268 6.283844 6.593603 6.128679 24 C 4.828616 5.531300 5.926200 6.116903 5.737511 25 C 6.068905 6.585907 6.784540 7.001879 6.783418 26 C 7.182657 7.699657 8.008502 8.321957 8.109918 27 C 8.373303 8.778760 8.951089 9.268174 9.157096 28 C 8.609053 8.897372 8.840936 9.080512 9.074397 29 C 7.713262 7.962082 7.756815 7.894300 7.917208 30 C 6.403867 6.757169 6.652806 6.765760 6.685287 31 C 9.967013 10.179477 10.037242 10.281477 10.348276 32 H 5.613252 6.302828 7.021067 6.631283 5.766129 33 H 5.521183 6.145581 6.051211 4.955984 3.929541 34 H 1.082010 2.111355 3.399435 3.843460 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377472 4.349923 3.676559 2.713127 37 H 5.576314 6.348215 7.142802 7.558700 7.137744 38 H 7.278293 7.885862 8.377519 8.742649 8.450989 39 H 9.257473 9.672606 9.916365 10.283689 10.164984 40 H 8.175785 8.322891 7.931047 7.993935 8.109382 41 H 5.812461 6.128302 5.869766 5.857784 5.795262 42 H 4.299121 5.240870 5.257940 4.248733 2.947537 43 H 4.684613 5.885937 6.293352 5.539525 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092758 4.721745 3.032155 2.508934 1.400089 27 C 7.277182 5.973751 4.413338 3.780067 2.421859 28 C 7.448059 6.309129 5.212713 4.271646 2.796001 29 C 6.485983 5.518662 4.950501 3.764364 2.421356 30 C 5.126646 4.133745 3.767912 2.485200 1.399609 31 C 8.826253 7.727455 6.624511 5.707398 4.231768 32 H 6.316479 7.332819 9.050962 9.468567 10.898726 33 H 5.016050 6.466420 8.799976 8.614030 9.790201 34 H 2.971212 3.096392 4.332388 4.714752 6.047623 35 H 4.850395 5.234663 6.645129 6.196280 6.860744 36 H 1.085227 2.126334 4.476437 3.904943 4.939080 37 H 4.931834 3.482611 1.080050 2.210053 2.943449 38 H 6.288678 4.841542 2.741226 2.737983 2.161548 39 H 8.219742 6.866712 5.076362 4.654755 3.404988 40 H 6.946441 6.154466 5.889948 4.632262 3.404487 41 H 4.473652 3.736783 4.030949 2.675085 2.145756 42 H 2.759265 4.155368 6.491050 6.216740 7.364355 43 H 3.070924 4.102891 6.084191 6.130027 7.410167 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722436 32 H 11.925189 13.244528 13.626104 12.746478 11.371690 33 H 11.060851 12.184975 12.180627 11.044752 9.796989 34 H 7.017624 8.281351 8.690365 7.937564 6.609343 35 H 8.038227 8.858715 8.655781 7.581710 6.610495 36 H 6.244449 7.311355 7.309763 6.235530 4.948756 37 H 2.926240 4.256595 5.285911 5.303283 4.303233 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405000 3.871143 40 H 3.870277 3.405054 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609019 9.726994 9.768405 8.695798 7.430431 43 H 8.481478 9.702590 9.978563 9.090955 7.778197 31 32 33 34 35 31 C 0.000000 32 H 15.036656 0.000000 33 H 13.469529 4.163366 0.000000 34 H 10.079684 5.524252 6.068541 0.000000 35 H 9.762637 8.060112 7.049515 4.189892 0.000000 36 H 8.627190 6.889808 4.887920 3.980460 5.092425 37 H 6.626445 9.743842 9.777982 5.032207 7.444349 38 H 4.584407 11.783615 11.266191 6.953029 8.479463 39 H 2.673774 14.058537 13.157751 9.085254 9.811630 40 H 2.675435 13.216636 11.232025 8.522268 7.679862 41 H 4.599264 10.741102 8.923800 6.170450 5.859658 42 H 11.075181 5.193274 2.573655 4.776636 6.230783 43 H 11.339733 4.807814 3.535397 4.762999 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585208 2.284113 0.000000 39 H 8.302912 4.712429 2.456400 0.000000 40 H 6.564854 6.320951 4.954605 4.299223 0.000000 41 H 4.165127 4.771862 4.293353 4.954500 2.479074 42 H 2.498140 7.499388 8.825800 10.684647 8.971272 43 H 3.209684 6.966423 8.491379 10.557107 9.544199 41 42 43 41 H 0.000000 42 H 6.631358 0.000000 43 H 7.174277 1.778603 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): 0.3240878 0.0641934 0.0618321 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 2862.2135125780 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 = 2862.1794203524 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000039 0.000023 -0.000017 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 998. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3144 2954. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1511. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3331 1227. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001249 -0.000000357 0.000000159 2 9 -0.000000144 -0.000001749 0.000000103 3 9 -0.000001189 0.000000779 -0.000000117 4 8 0.000000994 0.000000421 0.000000037 5 1 0.000001069 0.000000442 0.000000128 6 7 -0.000000043 0.000001466 -0.000000130 7 7 0.000000771 0.000001059 0.000000037 8 7 0.000000198 0.000001298 0.000000013 9 7 -0.000000096 0.000000053 -0.000000035 10 7 -0.000000858 -0.000001045 -0.000000172 11 6 0.000000584 0.000000987 0.000000101 12 6 -0.000000131 0.000001377 0.000000028 13 6 0.000000181 0.000001344 -0.000000054 14 6 0.000000214 0.000000554 -0.000000007 15 6 0.000000046 0.000000276 -0.000000211 16 6 -0.000000111 -0.000000614 -0.000000026 17 6 -0.000000734 -0.000001168 0.000000000 18 6 -0.000001036 -0.000001040 -0.000000026 19 6 -0.000001199 -0.000000362 -0.000000048 20 6 -0.000001228 0.000000207 -0.000000143 21 6 0.000000080 0.000000389 0.000000037 22 6 0.000000360 0.000000100 0.000000084 23 6 0.000001230 -0.000000499 0.000000062 24 6 0.000000427 -0.000000328 0.000000024 25 6 0.000000227 -0.000000445 0.000000023 26 6 0.000000648 -0.000000696 -0.000000021 27 6 0.000000309 -0.000000950 0.000000030 28 6 -0.000000320 -0.000000881 -0.000000176 29 6 -0.000000710 -0.000000444 -0.000000113 30 6 -0.000000440 -0.000000527 -0.000000083 31 6 -0.000000683 -0.000000774 0.000000434 32 1 0.000000900 0.000000839 0.000000013 33 1 -0.000000654 0.000001800 -0.000000085 34 1 0.000000508 -0.000000877 0.000000058 35 1 -0.000001553 -0.000001404 -0.000000060 36 1 -0.000000391 0.000000805 -0.000000033 37 1 0.000001537 -0.000000787 0.000000131 38 1 0.000001151 -0.000000804 0.000000102 39 1 0.000000641 -0.000001041 0.000000100 40 1 -0.000001297 -0.000000412 -0.000000047 41 1 -0.000000782 -0.000000203 -0.000000054 42 1 -0.000000315 0.000001541 -0.000000043 43 1 0.000000587 0.000001670 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001800 RMS 0.000000704 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 0.000000090 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 76 147 DE= 4.32D-11 DEPred=-1.79D-11 R=-2.41D+00 Trust test=-2.41D+00 RLast= 8.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00179 0.00319 0.00440 0.00756 0.00928 Eigenvalues --- 0.01332 0.01569 0.01644 0.01740 0.01820 Eigenvalues --- 0.01940 0.01975 0.01988 0.02043 0.02105 Eigenvalues --- 0.02138 0.02154 0.02173 0.02201 0.02206 Eigenvalues --- 0.02213 0.02238 0.02252 0.02322 0.02382 Eigenvalues --- 0.02488 0.02544 0.02594 0.02622 0.02988 Eigenvalues --- 0.03031 0.03754 0.04760 0.05207 0.05562 Eigenvalues --- 0.05797 0.06021 0.06527 0.06962 0.07493 Eigenvalues --- 0.07639 0.08084 0.09276 0.11108 0.12346 Eigenvalues --- 0.13297 0.15057 0.15774 0.15854 0.15910 Eigenvalues --- 0.15991 0.15999 0.16006 0.16020 0.16190 Eigenvalues --- 0.16579 0.17404 0.19350 0.20314 0.21230 Eigenvalues --- 0.22004 0.22581 0.22868 0.23052 0.23857 Eigenvalues --- 0.24066 0.24517 0.24877 0.25000 0.25072 Eigenvalues --- 0.25902 0.25972 0.26212 0.26931 0.28127 Eigenvalues --- 0.29533 0.30006 0.31200 0.31339 0.32757 Eigenvalues --- 0.33237 0.33551 0.34404 0.34762 0.34961 Eigenvalues --- 0.35088 0.35227 0.35296 0.35405 0.35420 Eigenvalues --- 0.35462 0.35515 0.35681 0.35853 0.36029 Eigenvalues --- 0.36147 0.36496 0.37016 0.40522 0.42364 Eigenvalues --- 0.42543 0.43655 0.44720 0.45856 0.46597 Eigenvalues --- 0.47209 0.47929 0.48229 0.49885 0.50343 Eigenvalues --- 0.50995 0.52069 0.52790 0.52951 0.54245 Eigenvalues --- 0.55124 0.57222 0.57923 0.58740 0.60756 Eigenvalues --- 0.64521 0.68379 1.28531 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-2.00737829D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34190 0.65810 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 -0.00000 0.00000 3.29372 R2 3.24114 -0.00000 -0.00000 0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 0.00000 2.55325 R5 1.84779 -0.00000 -0.00000 0.00000 -0.00000 1.84779 R6 2.60220 0.00000 -0.00000 0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 -0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 -0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 0.00000 -0.00000 2.74497 R13 2.45874 0.00000 -0.00000 0.00000 -0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 -0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 -0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 0.00000 2.86810 R19 2.05362 0.00000 0.00000 -0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.95666 0.00000 -0.00000 0.00000 -0.00000 2.95665 R22 2.78150 0.00000 -0.00000 0.00000 0.00000 2.78150 R23 2.80238 0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 -0.00000 -0.00000 0.00000 -0.00000 2.78317 R25 2.98858 -0.00000 0.00000 -0.00000 0.00000 2.98858 R26 2.54340 0.00000 -0.00000 0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 0.00000 0.00000 -0.00000 0.00000 2.74416 R29 2.54469 -0.00000 0.00000 -0.00000 0.00000 2.54469 R30 2.05629 0.00000 0.00000 -0.00000 0.00000 2.05629 R31 2.51805 -0.00000 0.00000 -0.00000 0.00000 2.51805 R32 2.79109 0.00000 -0.00000 0.00000 0.00000 2.79109 R33 2.05078 0.00000 0.00000 -0.00000 0.00000 2.05078 R34 2.58372 -0.00000 0.00000 -0.00000 0.00000 2.58372 R35 2.04100 -0.00000 0.00000 -0.00000 0.00000 2.04100 R36 2.78884 0.00000 0.00000 -0.00000 0.00000 2.78884 R37 2.64578 0.00000 -0.00000 0.00000 0.00000 2.64578 R38 2.64488 -0.00000 -0.00000 0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 -0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 -0.00000 0.00000 2.04946 R41 2.64438 0.00000 -0.00000 0.00000 -0.00000 2.64438 R42 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 0.00000 -0.00000 0.00000 -0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 0.00000 0.00000 -0.00000 0.00000 2.61928 R46 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R47 2.04733 0.00000 0.00000 -0.00000 0.00000 2.04733 A1 1.55291 -0.00000 -0.00000 0.00000 -0.00000 1.55291 A2 1.86619 0.00000 0.00000 -0.00000 0.00000 1.86620 A3 1.79354 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 -0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 -0.00000 0.00000 -0.00000 0.00191 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 0.000020 0.000004 NO Predicted change in Energy=-3.891457D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675987 5.266846 7.282246 2 9 0 -1.112114 8.030622 3.892260 3 9 0 3.895925 9.709995 3.958755 4 8 0 3.114754 5.646228 4.846702 5 1 0 3.306541 5.419898 3.914982 6 7 0 5.274088 7.430747 0.934982 7 7 0 4.410488 6.014527 2.459417 8 7 0 4.980437 7.078952 3.073776 9 7 0 2.050527 7.512673 8.466841 10 7 0 -0.484197 9.387393 15.401892 11 6 0 4.610223 6.276190 1.179754 12 6 0 5.484037 7.909616 2.148419 13 6 0 4.949460 7.185145 4.522132 14 6 0 3.544686 6.939803 5.041681 15 6 0 2.434320 8.036708 4.932855 16 6 0 1.071793 7.565204 4.585933 17 6 0 0.122049 8.444064 4.215712 18 6 0 0.362450 9.864354 4.399335 19 6 0 1.650036 10.255205 4.347632 20 6 0 2.671534 9.404772 4.441694 21 6 0 3.085513 7.562552 6.293822 22 6 0 2.306326 6.890286 7.353252 23 6 0 1.026421 5.483201 8.854809 24 6 0 1.324893 6.728189 9.334692 25 6 0 0.937756 7.281966 10.646718 26 6 0 0.400392 6.469926 11.652741 27 6 0 0.030956 7.006653 12.875467 28 6 0 0.201100 8.375258 13.112418 29 6 0 0.743909 9.195431 12.117785 30 6 0 1.108005 8.648377 10.897400 31 6 0 -0.177940 8.935561 14.378837 32 1 0 4.264316 5.609184 0.403771 33 1 0 5.980240 8.834817 2.399895 34 1 0 0.846364 6.508845 4.649436 35 1 0 -0.458747 10.489146 4.744770 36 1 0 3.720723 8.340005 6.705880 37 1 0 0.459407 4.694666 9.327264 38 1 0 0.277586 5.404645 11.490599 39 1 0 -0.383056 6.371219 13.650041 40 1 0 0.876372 10.255205 12.304007 41 1 0 1.529301 9.276664 10.121818 42 1 0 5.323227 8.167797 4.797209 43 1 0 5.598908 6.417463 4.951366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186903 0.000000 3 F 5.976226 5.282534 0.000000 4 O 2.854094 4.945979 4.232361 0.000000 5 H 3.744408 5.132339 4.330614 0.977809 0.000000 6 N 7.610293 7.063209 4.029580 4.811319 4.098190 7 N 5.594301 6.051183 4.021104 2.741114 1.921186 8 N 5.649277 6.220512 2.980225 2.945630 2.502402 9 N 2.566571 5.585460 5.343834 4.209704 5.164949 10 N 9.358095 11.606322 12.257035 11.762686 12.730271 11 C 6.846088 6.571215 4.474828 4.009961 3.148697 12 C 6.916766 6.823843 3.006789 4.244662 3.749791 13 C 4.691878 6.152580 2.793242 2.416558 2.486747 14 C 3.363176 4.919029 2.995005 1.377024 1.906902 15 C 3.710369 3.695953 2.425912 2.486927 2.940157 16 C 3.594107 2.338214 3.601277 2.814989 3.169639 17 C 4.681139 1.341161 3.988828 4.145156 4.401932 18 C 5.583335 2.407080 3.564180 5.056471 5.353079 19 C 5.787604 3.575697 2.343607 4.861804 5.129463 20 C 5.116862 4.062777 1.351119 3.806196 4.069383 21 C 2.869497 4.858668 3.274265 2.401521 3.209158 22 C 1.742964 4.996455 4.690436 2.912735 3.870939 23 C 1.715139 5.974075 7.076099 4.522459 5.441033 24 C 2.543880 6.103720 6.663488 4.951393 5.917077 25 C 3.990660 7.098250 7.705514 6.407429 7.375277 26 C 4.709115 8.059064 9.050647 7.373493 8.331936 27 C 6.084175 9.113349 10.087309 8.707562 9.671481 28 C 6.769670 9.319583 9.961064 9.179273 10.147450 29 C 6.299602 8.512395 8.761835 8.431275 9.386571 30 C 4.982639 7.374451 7.552769 7.046338 8.000674 31 C 8.201105 10.566924 11.214911 10.607692 11.575567 32 H 7.357313 6.851198 5.439694 4.589391 3.644416 33 H 7.422558 7.292145 2.745970 4.936089 4.594109 34 H 3.026965 2.593214 4.474843 2.434875 2.788852 35 H 6.186137 2.682909 4.493112 6.019481 6.368925 36 H 3.735967 5.600758 3.074778 3.328690 4.060503 37 H 2.447357 6.567919 8.110738 5.294504 6.158322 38 H 4.436750 8.158540 9.399845 7.228364 8.158723 39 H 6.782928 9.924688 11.107570 9.500476 10.454162 40 H 7.123286 8.925264 8.891467 9.047896 9.983068 41 H 4.915621 6.880195 6.616043 6.597012 7.520508 42 H 5.281409 6.500105 2.262427 3.352329 3.520837 43 H 4.705978 6.982965 3.837472 2.603224 2.706321 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193105 6.625935 6.152856 0.000000 10 N 15.693240 14.242255 13.681139 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821929 15.424068 12 C 1.321297 2.200134 1.341604 7.202015 14.610208 13 C 3.610174 2.432207 1.452574 4.906304 12.358952 14 C 4.482949 2.876428 2.439957 3.780532 11.382292 15 C 4.941099 3.756641 3.294872 3.593184 10.951841 16 C 5.568375 4.251301 4.219071 4.002766 11.078197 17 C 6.191407 5.232394 5.174117 4.760106 11.242242 18 C 6.484472 5.913634 5.553501 4.992455 11.045386 19 C 5.723417 5.400816 4.775234 4.964853 11.291798 20 C 4.792400 4.295015 3.551292 4.490824 11.405475 21 C 5.790026 4.342189 3.767399 2.407426 9.951373 22 C 7.091819 5.398525 5.049790 1.301108 8.877115 23 C 9.195612 7.255016 7.183384 2.306094 7.771034 24 C 9.308322 7.569651 7.258451 1.376635 6.866956 25 C 10.636905 8.983217 8.586847 2.458322 5.391331 26 C 11.812978 10.040192 9.744042 3.736338 4.832209 27 C 13.047815 11.342783 10.980698 4.875521 3.509434 28 C 13.225629 11.695232 11.193606 5.074034 2.595330 29 C 12.193922 10.809535 10.208906 4.227093 3.511474 30 C 10.866860 9.436266 8.869493 2.843551 4.834429 31 C 14.585140 13.101858 12.564245 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575386 16.179211 33 H 2.148496 3.228266 2.129973 7.348371 14.530871 34 H 5.852505 4.212305 4.460749 4.126773 11.210340 35 H 7.532177 6.996750 6.633729 5.386061 10.713951 36 H 6.045077 4.890407 4.045900 2.564180 9.715915 37 H 10.054735 8.032460 8.076549 3.348605 7.733898 38 H 11.852897 9.950633 9.785858 4.090258 5.633898 39 H 13.957027 12.179300 11.879618 5.838732 3.489487 40 H 12.512882 11.286687 10.589103 4.860449 3.493012 41 H 10.091026 8.812217 8.149550 2.474325 5.652045 42 H 3.932233 3.306802 2.067198 4.960439 12.152073 43 H 4.154948 2.790073 2.084566 5.113615 12.451431 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615602 1.517732 0.000000 15 C 4.681852 4.131586 2.686965 1.564594 0.000000 16 C 5.077804 5.052523 3.896770 2.591145 1.482953 17 C 5.836131 5.771504 4.998267 3.828769 2.454961 18 C 6.425278 5.926068 5.313558 4.369466 2.813819 19 C 5.884787 5.003788 4.510202 3.881146 2.424731 20 C 4.918007 3.924892 3.181535 2.682993 1.472790 21 C 5.489367 4.801847 2.599157 1.471908 1.581489 22 C 6.617940 6.182812 3.884371 2.622852 2.681229 23 C 8.507581 8.410320 6.087605 4.796175 4.887157 24 C 8.803448 8.386702 6.042104 4.837583 4.724322 25 C 10.204019 9.658349 7.322137 6.191091 5.954627 26 C 11.289094 10.874202 8.488293 7.335767 7.193646 27 C 12.581453 12.067352 9.695449 8.585976 8.361954 28 C 12.893212 12.179307 9.887179 8.853073 8.485703 29 C 11.962896 11.113523 8.911894 7.937472 7.471503 30 C 10.598369 9.810203 7.585634 6.568568 6.140769 31 C 14.290365 13.516422 11.247613 10.248096 9.841668 32 H 1.080138 3.134247 4.462508 4.878383 5.454755 33 H 3.148375 1.079563 2.878858 4.062270 4.430171 34 H 5.124398 5.452087 4.160406 2.760529 2.221777 35 H 7.493516 6.979376 6.341505 5.358495 3.797323 36 H 5.965619 4.905605 2.759030 2.181998 2.211434 37 H 9.279677 9.333736 7.032236 5.738102 5.863477 38 H 11.218059 10.984459 8.576486 7.390480 7.388049 39 H 13.433164 13.002951 10.602684 9.479151 9.311326 40 H 12.390448 11.395979 9.304455 8.417433 7.853842 41 H 9.922471 9.004657 6.886829 5.943946 5.411275 42 H 4.143975 2.666197 1.086726 2.175073 2.895059 43 H 3.901604 3.177455 1.093325 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640447 3.725281 4.037628 3.619203 2.644906 22 C 3.104455 4.126675 4.620537 4.559293 3.864348 23 C 4.749748 5.577259 6.283837 6.593600 6.128678 24 C 4.828599 5.531276 5.926177 6.116889 5.737505 25 C 6.068881 6.585870 6.784505 7.001856 6.783408 26 C 7.182631 7.699616 8.008463 8.321933 8.109907 27 C 8.373273 8.778713 8.951042 9.268144 9.157082 28 C 8.609022 8.897323 8.840886 9.080479 9.074382 29 C 7.713232 7.962036 7.756768 7.894268 7.917192 30 C 6.403842 6.757129 6.652766 6.765734 6.685274 31 C 9.966980 10.179424 10.037188 10.281441 10.348259 32 H 5.613260 6.302842 7.021079 6.631290 5.766131 33 H 5.521189 6.145591 6.051221 4.955991 3.929546 34 H 1.082010 2.111355 3.399436 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480133 4.377468 4.349918 3.676557 2.713128 37 H 5.576310 6.348209 7.142798 7.558700 7.137745 38 H 7.278269 7.885825 8.377483 8.742627 8.450980 39 H 9.257442 9.672557 9.916316 10.283658 10.164970 40 H 8.175755 8.322845 7.930998 7.993902 8.109365 41 H 5.812438 6.128268 5.869730 5.857760 5.795249 42 H 4.299122 5.240871 5.257939 4.248733 2.947537 43 H 4.684615 5.885939 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092760 4.721746 3.032154 2.508934 1.400089 27 C 7.277184 5.973752 4.413338 3.780067 2.421860 28 C 7.448060 6.309130 5.212714 4.271647 2.796002 29 C 6.485982 5.518661 4.950503 3.764364 2.421356 30 C 5.126644 4.133744 3.767913 2.485200 1.399609 31 C 8.826254 7.727456 6.624512 5.707399 4.231768 32 H 6.316480 7.332819 9.050960 9.468565 10.898724 33 H 5.016051 6.466421 8.799976 8.614033 9.790204 34 H 2.971210 3.096385 4.332381 4.714734 6.047600 35 H 4.850391 5.234654 6.645121 6.196253 6.860701 36 H 1.085227 2.126334 4.476437 3.904947 4.939085 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288681 4.841544 2.741225 2.737984 2.161548 39 H 8.219745 6.866713 5.076362 4.654756 3.404989 40 H 6.946439 6.154464 5.889950 4.632262 3.404487 41 H 4.473649 3.736780 4.030950 2.675084 2.145756 42 H 2.759263 4.155368 6.491048 6.216743 7.364361 43 H 3.070923 4.102891 6.084188 6.130033 7.410178 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925188 13.244526 13.626100 12.746473 11.371685 33 H 11.060858 12.184982 12.180633 11.044755 9.796991 34 H 7.017598 8.281321 8.690335 7.937536 6.609319 35 H 8.038178 8.858657 8.655719 7.581651 6.610446 36 H 6.244456 7.311362 7.309769 6.235535 4.948760 37 H 2.926238 4.256595 5.285912 5.303285 4.303235 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609029 9.727006 9.768415 8.695805 7.430436 43 H 8.481494 9.702608 9.978580 9.090967 7.778206 31 32 33 34 35 31 C 0.000000 32 H 15.036652 0.000000 33 H 13.469536 4.163366 0.000000 34 H 10.079652 5.524261 6.068547 0.000000 35 H 9.762568 8.060125 7.049524 4.189893 0.000000 36 H 8.627197 6.889808 4.887920 3.980458 5.092419 37 H 6.626446 9.743840 9.777981 5.032202 7.444345 38 H 4.584407 11.783616 11.266200 6.953004 8.479419 39 H 2.673774 14.058536 13.157760 9.085224 9.811570 40 H 2.675435 13.216630 11.232026 8.522240 7.679801 41 H 4.599264 10.741097 8.923799 6.170428 5.859616 42 H 11.075193 5.193274 2.573655 4.776637 6.230781 43 H 11.339753 4.807814 3.535396 4.763001 7.301812 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585216 2.284107 0.000000 39 H 8.302921 4.712427 2.456400 0.000000 40 H 6.564858 6.320954 4.954605 4.299223 0.000000 41 H 4.165128 4.771865 4.293353 4.954500 2.479074 42 H 2.498139 7.499386 8.825813 10.684661 8.971277 43 H 3.209683 6.966418 8.491398 10.557129 9.544210 41 42 43 41 H 0.000000 42 H 6.631359 0.000000 43 H 7.174280 1.778603 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): 0.3240886 0.0641935 0.0618321 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 2862.2140828426 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 = 2862.1799906073 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000027 -0.000016 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3331 1227. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 613. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3331 1227. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001198 -0.000000150 0.000000059 2 9 -0.000000316 -0.000001803 -0.000000026 3 9 -0.000001117 0.000000753 -0.000000067 4 8 0.000000979 0.000000387 0.000000101 5 1 0.000001065 0.000000485 0.000000013 6 7 0.000000058 0.000001279 0.000000049 7 7 0.000000719 0.000000942 0.000000060 8 7 0.000000232 0.000001241 -0.000000045 9 7 0.000000105 -0.000000024 -0.000000004 10 7 -0.000000801 -0.000001051 -0.000000016 11 6 0.000000627 0.000001117 -0.000000050 12 6 -0.000000284 0.000001637 -0.000000125 13 6 0.000000190 0.000001329 0.000000024 14 6 0.000000364 0.000000682 0.000000066 15 6 -0.000000404 -0.000000006 0.000000047 16 6 0.000000046 -0.000000661 0.000000021 17 6 -0.000000341 -0.000001142 0.000000023 18 6 -0.000001262 -0.000000998 -0.000000089 19 6 -0.000001477 -0.000000382 -0.000000088 20 6 -0.000000799 0.000000157 -0.000000081 21 6 -0.000000024 0.000000501 -0.000000071 22 6 0.000000359 0.000000068 -0.000000009 23 6 0.000001023 -0.000000532 0.000000142 24 6 0.000000488 -0.000000329 0.000000053 25 6 0.000000180 -0.000000520 0.000000029 26 6 0.000000623 -0.000000730 0.000000088 27 6 0.000000383 -0.000000960 0.000000013 28 6 -0.000000315 -0.000000755 0.000000010 29 6 -0.000000739 -0.000000516 -0.000000111 30 6 -0.000000518 -0.000000332 -0.000000010 31 6 -0.000000620 -0.000000892 -0.000000050 32 1 0.000000949 0.000000833 0.000000083 33 1 -0.000000703 0.000001767 -0.000000098 34 1 0.000000531 -0.000000695 0.000000060 35 1 -0.000001495 -0.000001424 -0.000000089 36 1 -0.000000389 0.000000749 -0.000000054 37 1 0.000001502 -0.000000777 0.000000126 38 1 0.000001184 -0.000000778 0.000000114 39 1 0.000000720 -0.000001053 0.000000084 40 1 -0.000001310 -0.000000457 -0.000000086 41 1 -0.000000852 -0.000000206 -0.000000037 42 1 -0.000000321 0.000001543 -0.000000073 43 1 0.000000561 0.000001708 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001803 RMS 0.000000701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000037 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 76 148 DE= -6.28D-11 DEPred=-3.89D-11 R= 1.61D+00 Trust test= 1.61D+00 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00301 0.00348 0.00432 0.00761 0.00948 Eigenvalues --- 0.01337 0.01569 0.01649 0.01734 0.01819 Eigenvalues --- 0.01952 0.01975 0.02001 0.02041 0.02106 Eigenvalues --- 0.02137 0.02154 0.02172 0.02199 0.02206 Eigenvalues --- 0.02210 0.02235 0.02257 0.02323 0.02382 Eigenvalues --- 0.02490 0.02544 0.02593 0.02621 0.02989 Eigenvalues --- 0.03180 0.03825 0.04748 0.05210 0.05552 Eigenvalues --- 0.05798 0.06016 0.06535 0.06963 0.07486 Eigenvalues --- 0.07612 0.08082 0.09275 0.11063 0.12336 Eigenvalues --- 0.13221 0.15038 0.15763 0.15841 0.15909 Eigenvalues --- 0.15991 0.15999 0.16006 0.16018 0.16185 Eigenvalues --- 0.16548 0.17401 0.19240 0.20285 0.21216 Eigenvalues --- 0.22004 0.22580 0.22868 0.23060 0.23857 Eigenvalues --- 0.24066 0.24516 0.24859 0.24988 0.25007 Eigenvalues --- 0.25900 0.25967 0.26187 0.26912 0.28107 Eigenvalues --- 0.29476 0.30008 0.31123 0.31328 0.32796 Eigenvalues --- 0.33241 0.33557 0.34400 0.34752 0.34956 Eigenvalues --- 0.35084 0.35226 0.35295 0.35401 0.35420 Eigenvalues --- 0.35455 0.35514 0.35671 0.35855 0.36027 Eigenvalues --- 0.36126 0.36478 0.36908 0.40525 0.42374 Eigenvalues --- 0.42543 0.43661 0.44675 0.45857 0.46597 Eigenvalues --- 0.47057 0.47933 0.48226 0.49841 0.50342 Eigenvalues --- 0.51005 0.51998 0.52460 0.52929 0.54241 Eigenvalues --- 0.54563 0.57062 0.57871 0.58748 0.60569 Eigenvalues --- 0.64523 0.68230 1.28533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-3.05359833D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.01076855D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 -0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95665 -0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 -0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 -0.00000 0.00000 -0.00000 -0.00000 2.80238 R24 2.78317 -0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 0.00000 0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 -0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 -0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 -0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 -0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 0.00000 0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 -0.00000 0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00717 D96 3.13519 0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 0.00000 -0.00000 -0.00000 -0.01126 D101 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-9.488591D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675949 5.266861 7.282235 2 9 0 -1.112107 8.030614 3.892206 3 9 0 3.895928 9.709996 3.958763 4 8 0 3.114750 5.646231 4.846707 5 1 0 3.306540 5.419900 3.914988 6 7 0 5.274103 7.430743 0.934995 7 7 0 4.410496 6.014526 2.459428 8 7 0 4.980441 7.078952 3.073788 9 7 0 2.050516 7.512677 8.466843 10 7 0 -0.484153 9.387376 15.401918 11 6 0 4.610237 6.276187 1.179766 12 6 0 5.484045 7.909615 2.148433 13 6 0 4.949456 7.185147 4.522145 14 6 0 3.544680 6.939806 5.041685 15 6 0 2.434313 8.036710 4.932848 16 6 0 1.071791 7.565203 4.585911 17 6 0 0.122050 8.444059 4.215674 18 6 0 0.362447 9.864350 4.399294 19 6 0 1.650033 10.255203 4.347607 20 6 0 2.671531 9.404773 4.441686 21 6 0 3.085496 7.562558 6.293820 22 6 0 2.306305 6.890293 7.353249 23 6 0 1.026389 5.483214 8.854802 24 6 0 1.324877 6.728195 9.334691 25 6 0 0.937752 7.281967 10.646723 26 6 0 0.400406 6.469922 11.652750 27 6 0 0.030981 7.006644 12.875482 28 6 0 0.201120 8.375250 13.112434 29 6 0 0.743912 9.195428 12.117796 30 6 0 1.107997 8.648379 10.897405 31 6 0 -0.177907 8.935548 14.378859 32 1 0 4.264334 5.609180 0.403782 33 1 0 5.980247 8.834817 2.399909 34 1 0 0.846363 6.508844 4.649416 35 1 0 -0.458756 10.489143 4.744716 36 1 0 3.720704 8.340013 6.705881 37 1 0 0.459367 4.694683 9.327254 38 1 0 0.277606 5.404641 11.490608 39 1 0 -0.383017 6.371206 13.650060 40 1 0 0.876371 10.255203 12.304019 41 1 0 1.529280 9.276670 10.121820 42 1 0 5.323222 8.167800 4.797221 43 1 0 5.598902 6.417467 4.951383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186895 0.000000 3 F 5.976222 5.282534 0.000000 4 O 2.854097 4.945976 4.232361 0.000000 5 H 3.744410 5.132327 4.330615 0.977809 0.000000 6 N 7.610293 7.063187 4.029583 4.811318 4.098189 7 N 5.594303 6.051165 4.021106 2.741113 1.921185 8 N 5.649281 6.220499 2.980225 2.945630 2.502402 9 N 2.566571 5.585494 5.343832 4.209703 5.164949 10 N 9.358094 11.606404 12.257038 11.762685 12.730271 11 C 6.846088 6.571192 4.474831 4.009961 3.148697 12 C 6.916768 6.823826 3.006790 4.244662 3.749790 13 C 4.691884 6.152575 2.793239 2.416558 2.486747 14 C 3.363178 4.919027 2.995004 1.377024 1.906902 15 C 3.710363 3.695953 2.425912 2.486927 2.940155 16 C 3.594099 2.338214 3.601278 2.814987 3.169631 17 C 4.681131 1.341161 3.988829 4.145154 4.401923 18 C 5.583327 2.407081 3.564181 5.056470 5.353072 19 C 5.787596 3.575696 2.343607 4.861803 5.129457 20 C 5.116856 4.062777 1.351119 3.806196 4.069381 21 C 2.869497 4.858673 3.274261 2.401521 3.209157 22 C 1.742964 4.996468 4.690433 2.912735 3.870939 23 C 1.715139 5.974091 7.076096 4.522460 5.441035 24 C 2.543879 6.103755 6.663486 4.951393 5.917078 25 C 3.990660 7.098302 7.705513 6.407429 7.375277 26 C 4.709115 8.059125 9.050646 7.373490 8.331934 27 C 6.084174 9.113420 10.087309 8.707559 9.671479 28 C 6.769669 9.319654 9.961066 9.179272 10.147450 29 C 6.299601 8.512458 8.761838 8.431276 9.386572 30 C 4.982638 7.374504 7.552770 7.046339 8.000676 31 C 8.201104 10.567002 11.214913 10.607691 11.575567 32 H 7.357312 6.851172 5.439698 4.589390 3.644415 33 H 7.422560 7.292131 2.745970 4.936089 4.594108 34 H 3.026957 2.593213 4.474844 2.434873 2.788844 35 H 6.186129 2.682910 4.493113 6.019480 6.368918 36 H 3.735969 5.600764 3.074771 3.328689 4.060502 37 H 2.447358 6.567931 8.110735 5.294507 6.158324 38 H 4.436749 8.158600 9.399842 7.228359 8.158719 39 H 6.782927 9.924763 11.107570 9.500473 10.454159 40 H 7.123285 8.925326 8.891471 9.047898 9.983072 41 H 4.915620 6.880238 6.616046 6.597016 7.520512 42 H 5.281415 6.500103 2.262422 3.352329 3.520838 43 H 4.705989 6.982961 3.837468 2.603224 2.706323 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193104 6.625934 6.152854 0.000000 10 N 15.693240 14.242253 13.681133 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821929 15.424070 12 C 1.321297 2.200134 1.341604 7.202013 14.610203 13 C 3.610174 2.432208 1.452574 4.906300 12.358940 14 C 4.482948 2.876427 2.439957 3.780531 11.382290 15 C 4.941096 3.756639 3.294870 3.593192 10.951857 16 C 5.568365 4.251291 4.219064 4.002785 11.078235 17 C 6.191390 5.232380 5.174107 4.760135 11.242303 18 C 6.484457 5.913623 5.553493 4.992484 11.045450 19 C 5.723406 5.400808 4.775228 4.964871 11.291841 20 C 4.792396 4.295011 3.551289 4.490832 11.405496 21 C 5.790025 4.342188 3.767399 2.407426 9.951372 22 C 7.091819 5.398525 5.049790 1.301108 8.877114 23 C 9.195612 7.255017 7.183385 2.306094 7.771033 24 C 9.308322 7.569651 7.258449 1.376635 6.866956 25 C 10.636904 8.983216 8.586844 2.458322 5.391330 26 C 11.812975 10.040188 9.744035 3.736336 4.832209 27 C 13.047813 11.342779 10.980691 4.875520 3.509434 28 C 13.225629 11.695230 11.193601 5.074033 2.595330 29 C 12.193924 10.809535 10.208904 4.227094 3.511473 30 C 10.866862 9.436267 8.869493 2.843553 4.834429 31 C 14.585140 13.101856 12.564239 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575386 16.179215 33 H 2.148496 3.228266 2.129973 7.348369 14.530865 34 H 5.852495 4.212296 4.460743 4.126792 11.210376 35 H 7.532161 6.996738 6.633721 5.386095 10.714032 36 H 6.045076 4.890406 4.045900 2.564175 9.715907 37 H 10.054736 8.032462 8.076552 3.348605 7.733896 38 H 11.852892 9.950626 9.785848 4.090255 5.633898 39 H 13.957023 12.179295 11.879608 5.838731 3.489487 40 H 12.512886 11.286689 10.589103 4.860451 3.493012 41 H 10.091030 8.812221 8.149554 2.474330 5.652045 42 H 3.932233 3.306802 2.067198 4.960435 12.152060 43 H 4.154949 2.790074 2.084567 5.113608 12.451410 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060815 3.615602 1.517732 0.000000 15 C 4.681849 4.131584 2.686965 1.564595 0.000000 16 C 5.077793 5.052515 3.896767 2.591145 1.482953 17 C 5.836114 5.771491 4.998263 3.828768 2.454961 18 C 6.425263 5.926056 5.313556 4.369466 2.813820 19 C 5.884777 5.003779 4.510200 3.881146 2.424730 20 C 4.918003 3.924888 3.181533 2.682993 1.472790 21 C 5.489366 4.801846 2.599158 1.471908 1.581488 22 C 6.617939 6.182811 3.884371 2.622852 2.681230 23 C 8.507582 8.410321 6.087606 4.796176 4.887158 24 C 8.803448 8.386700 6.042101 4.837582 4.724328 25 C 10.204020 9.658347 7.322131 6.191090 5.954637 26 C 11.289092 10.874196 8.488283 7.335764 7.193656 27 C 12.581452 12.067346 9.695438 8.585972 8.361966 28 C 12.893213 12.179303 9.887169 8.853072 8.485717 29 C 11.962899 11.113523 8.911889 7.937473 7.471517 30 C 10.598372 9.810203 7.585631 6.568569 6.140781 31 C 14.290366 13.516418 11.247603 10.248095 9.841683 32 H 1.080138 3.134247 4.462508 4.878382 5.454752 33 H 3.148375 1.079562 2.878858 4.062269 4.430169 34 H 5.124387 5.452079 4.160404 2.760529 2.221777 35 H 7.493500 6.979365 6.341505 5.358496 3.797324 36 H 5.965618 4.905604 2.759031 2.181997 2.211434 37 H 9.279679 9.333737 7.032240 5.738104 5.863477 38 H 11.218055 10.984450 8.576472 7.390474 7.388057 39 H 13.433162 13.002943 10.602670 9.479147 9.311339 40 H 12.390453 11.395980 9.304452 8.417435 7.853856 41 H 9.922476 9.004660 6.886831 5.943950 5.411286 42 H 4.143975 2.666196 1.086726 2.175073 2.895061 43 H 3.901604 3.177456 1.093324 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761748 2.373264 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332495 0.000000 21 C 2.640449 3.725285 4.037632 3.619205 2.644905 22 C 3.104462 4.126685 4.620546 4.559298 3.864349 23 C 4.749754 5.577270 6.283846 6.593604 6.128679 24 C 4.828617 5.531303 5.926203 6.116904 5.737512 25 C 6.068907 6.585910 6.784544 7.001881 6.783419 26 C 7.182660 7.699662 8.008508 8.321961 8.109920 27 C 8.373306 8.778766 8.951096 9.268178 9.157098 28 C 8.609055 8.897377 8.840942 9.080516 9.074399 29 C 7.713263 7.962085 7.756819 7.894303 7.917209 30 C 6.403868 6.757171 6.652809 6.765762 6.685288 31 C 9.967016 10.179482 10.037249 10.281481 10.348278 32 H 5.613249 6.302823 7.021063 6.631279 5.766127 33 H 5.521183 6.145581 6.051211 4.955984 3.929542 34 H 1.082010 2.111355 3.399435 3.843460 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377472 4.349924 3.676560 2.713127 37 H 5.576315 6.348217 7.142804 7.558701 7.137744 38 H 7.278296 7.885868 8.377525 8.742652 8.450990 39 H 9.257477 9.672613 9.916372 10.283693 10.164985 40 H 8.175786 8.322894 7.931050 7.993938 8.109384 41 H 5.812461 6.128303 5.869767 5.857785 5.795262 42 H 4.299121 5.240869 5.257939 4.248733 2.947537 43 H 4.684613 5.885937 6.293351 5.539525 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092757 4.721745 3.032155 2.508934 1.400089 27 C 7.277182 5.973751 4.413337 3.780066 2.421859 28 C 7.448059 6.309129 5.212712 4.271646 2.796001 29 C 6.485983 5.518662 4.950501 3.764364 2.421356 30 C 5.126646 4.133745 3.767911 2.485200 1.399609 31 C 8.826253 7.727455 6.624511 5.707398 4.231768 32 H 6.316478 7.332818 9.050961 9.468566 10.898725 33 H 5.016051 6.466421 8.799977 8.614031 9.790201 34 H 2.971211 3.096393 4.332389 4.714753 6.047625 35 H 4.850396 5.234665 6.645132 6.196284 6.860750 36 H 1.085227 2.126333 4.476437 3.904943 4.939080 37 H 4.931834 3.482611 1.080050 2.210053 2.943449 38 H 6.288677 4.841541 2.741227 2.737983 2.161548 39 H 8.219742 6.866712 5.076362 4.654755 3.404988 40 H 6.946442 6.154466 5.889948 4.632262 3.404487 41 H 4.473653 3.736783 4.030948 2.675085 2.145756 42 H 2.759265 4.155369 6.491050 6.216740 7.364355 43 H 3.070925 4.102891 6.084191 6.130027 7.410167 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925188 13.244527 13.626103 12.746477 11.371689 33 H 11.060851 12.184975 12.180628 11.044753 9.796990 34 H 7.017627 8.281354 8.690368 7.937565 6.609344 35 H 8.038235 8.858724 8.655789 7.581716 6.610499 36 H 6.244447 7.311354 7.309762 6.235531 4.948757 37 H 2.926241 4.256595 5.285911 5.303282 4.303232 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405001 3.871143 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609018 9.726993 9.768405 8.695799 7.430432 43 H 8.481476 9.702588 9.978563 9.090955 7.778199 31 32 33 34 35 31 C 0.000000 32 H 15.036655 0.000000 33 H 13.469530 4.163366 0.000000 34 H 10.079687 5.524249 6.068541 0.000000 35 H 9.762645 8.060107 7.049515 4.189892 0.000000 36 H 8.627190 6.889807 4.887920 3.980460 5.092426 37 H 6.626444 9.743841 9.777982 5.032208 7.444351 38 H 4.584407 11.783614 11.266189 6.953032 8.479471 39 H 2.673774 14.058536 13.157750 9.085258 9.811640 40 H 2.675435 13.216636 11.232027 8.522268 7.679866 41 H 4.599264 10.741102 8.923802 6.170449 5.859660 42 H 11.075181 5.193273 2.573655 4.776636 6.230783 43 H 11.339733 4.807814 3.535396 4.762999 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585206 2.284114 0.000000 39 H 8.302911 4.712429 2.456401 0.000000 40 H 6.564855 6.320950 4.954605 4.299223 0.000000 41 H 4.165129 4.771861 4.293353 4.954501 2.479074 42 H 2.498141 7.499388 8.825798 10.684646 8.971273 43 H 3.209684 6.966423 8.491376 10.557105 9.544201 41 42 43 41 H 0.000000 42 H 6.631360 0.000000 43 H 7.174279 1.778603 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): 0.3240878 0.0641934 0.0618321 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 2862.2135007460 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 = 2862.1794085198 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000030 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2163. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3451 1166. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1741. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2206 209. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001198 -0.000000387 0.000000164 2 9 -0.000000137 -0.000001751 0.000000119 3 9 -0.000001152 0.000000812 -0.000000150 4 8 0.000000968 0.000000434 0.000000007 5 1 0.000001083 0.000000441 0.000000147 6 7 -0.000000076 0.000001537 -0.000000189 7 7 0.000000859 0.000001062 0.000000011 8 7 0.000000182 0.000001341 0.000000025 9 7 -0.000000059 0.000000064 0.000000015 10 7 -0.000000891 -0.000000991 -0.000000058 11 6 0.000000559 0.000000905 0.000000161 12 6 -0.000000136 0.000001337 0.000000104 13 6 0.000000190 0.000001341 -0.000000102 14 6 0.000000202 0.000000572 -0.000000050 15 6 0.000000060 0.000000197 -0.000000190 16 6 -0.000000127 -0.000000611 -0.000000016 17 6 -0.000000753 -0.000001161 -0.000000059 18 6 -0.000001022 -0.000001017 -0.000000014 19 6 -0.000001243 -0.000000360 -0.000000070 20 6 -0.000001245 0.000000231 -0.000000103 21 6 0.000000089 0.000000379 0.000000075 22 6 0.000000359 0.000000099 0.000000085 23 6 0.000001253 -0.000000487 0.000000015 24 6 0.000000426 -0.000000351 -0.000000000 25 6 0.000000242 -0.000000433 0.000000022 26 6 0.000000614 -0.000000706 0.000000044 27 6 0.000000333 -0.000000637 0.000000115 28 6 -0.000000377 -0.000000798 -0.000000003 29 6 -0.000000830 -0.000000596 0.000000130 30 6 -0.000000443 -0.000000478 -0.000000028 31 6 -0.000000517 -0.000001032 -0.000000113 32 1 0.000000914 0.000000828 -0.000000011 33 1 -0.000000665 0.000001820 -0.000000083 34 1 0.000000512 -0.000000893 0.000000052 35 1 -0.000001538 -0.000001420 -0.000000050 36 1 -0.000000384 0.000000845 -0.000000023 37 1 0.000001527 -0.000000786 0.000000130 38 1 0.000001147 -0.000000822 0.000000082 39 1 0.000000662 -0.000001034 0.000000038 40 1 -0.000001288 -0.000000472 -0.000000087 41 1 -0.000000771 -0.000000203 -0.000000088 42 1 -0.000000317 0.000001527 -0.000000031 43 1 0.000000593 0.000001654 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001820 RMS 0.000000704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000086 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 76 149 DE= 2.91D-11 DEPred=-9.49D-12 R=-3.07D+00 Trust test=-3.07D+00 RLast= 6.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00191 0.00321 0.00435 0.00749 0.00929 Eigenvalues --- 0.01333 0.01569 0.01641 0.01739 0.01820 Eigenvalues --- 0.01943 0.01976 0.01988 0.02045 0.02105 Eigenvalues --- 0.02138 0.02154 0.02173 0.02201 0.02207 Eigenvalues --- 0.02215 0.02239 0.02252 0.02323 0.02382 Eigenvalues --- 0.02489 0.02544 0.02594 0.02621 0.02998 Eigenvalues --- 0.03041 0.03765 0.04780 0.05223 0.05560 Eigenvalues --- 0.05797 0.06023 0.06527 0.06965 0.07496 Eigenvalues --- 0.07644 0.08085 0.09276 0.11138 0.12354 Eigenvalues --- 0.13287 0.15068 0.15777 0.15850 0.15909 Eigenvalues --- 0.15994 0.15999 0.16006 0.16018 0.16193 Eigenvalues --- 0.16591 0.17418 0.19394 0.20337 0.21241 Eigenvalues --- 0.22004 0.22580 0.22868 0.23057 0.23858 Eigenvalues --- 0.24068 0.24519 0.24877 0.25000 0.25094 Eigenvalues --- 0.25901 0.25980 0.26236 0.26929 0.28126 Eigenvalues --- 0.29575 0.30009 0.31205 0.31332 0.32766 Eigenvalues --- 0.33242 0.33560 0.34404 0.34766 0.34960 Eigenvalues --- 0.35088 0.35231 0.35296 0.35404 0.35420 Eigenvalues --- 0.35462 0.35512 0.35683 0.35854 0.36030 Eigenvalues --- 0.36165 0.36498 0.36999 0.40697 0.42432 Eigenvalues --- 0.42544 0.43675 0.44698 0.45858 0.46597 Eigenvalues --- 0.47109 0.47932 0.48230 0.49905 0.50341 Eigenvalues --- 0.50996 0.52099 0.52794 0.52965 0.54245 Eigenvalues --- 0.55251 0.57277 0.57939 0.58752 0.60799 Eigenvalues --- 0.64520 0.68399 1.28537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.89713004D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28984 0.71016 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 -0.00000 0.00000 3.29372 R2 3.24114 -0.00000 -0.00000 0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 -0.00000 0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 -0.00000 -0.00000 0.00000 -0.00000 1.84779 R6 2.60220 0.00000 -0.00000 0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 -0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 -0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 0.00000 -0.00000 2.74497 R13 2.45874 0.00000 -0.00000 0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 0.00000 2.60146 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.04117 0.00000 0.00000 -0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 -0.00000 0.00000 -0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.95666 0.00000 -0.00000 0.00000 -0.00000 2.95666 R22 2.78150 0.00000 0.00000 -0.00000 0.00000 2.78150 R23 2.80238 0.00000 0.00000 -0.00000 0.00000 2.80238 R24 2.78317 0.00000 -0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 -0.00000 0.00000 -0.00000 0.00000 2.98858 R26 2.54340 0.00000 -0.00000 0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 -0.00000 0.00000 2.04470 R28 2.74416 0.00000 0.00000 -0.00000 0.00000 2.74416 R29 2.54469 -0.00000 0.00000 0.00000 0.00000 2.54469 R30 2.05629 0.00000 0.00000 -0.00000 0.00000 2.05629 R31 2.51805 -0.00000 0.00000 0.00000 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0.00100 -0.00000 -0.00000 0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 -0.00000 0.00000 -0.00000 0.00191 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 0.000016 0.000004 NO Predicted change in Energy=-2.983081D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675976 5.266851 7.282243 2 9 0 -1.112111 8.030620 3.892245 3 9 0 3.895927 9.709996 3.958759 4 8 0 3.114754 5.646229 4.846704 5 1 0 3.306541 5.419898 3.914984 6 7 0 5.274090 7.430746 0.934985 7 7 0 4.410492 6.014525 2.459420 8 7 0 4.980438 7.078952 3.073780 9 7 0 2.050524 7.512674 8.466842 10 7 0 -0.484186 9.387388 15.401899 11 6 0 4.610227 6.276188 1.179758 12 6 0 5.484037 7.909616 2.148423 13 6 0 4.949459 7.185145 4.522136 14 6 0 3.544685 6.939804 5.041682 15 6 0 2.434319 8.036708 4.932853 16 6 0 1.071793 7.565204 4.585927 17 6 0 0.122050 8.444063 4.215702 18 6 0 0.362450 9.864353 4.399324 19 6 0 1.650036 10.255205 4.347626 20 6 0 2.671534 9.404773 4.441693 21 6 0 3.085509 7.562554 6.293821 22 6 0 2.306320 6.890288 7.353251 23 6 0 1.026412 5.483205 8.854807 24 6 0 1.324888 6.728190 9.334692 25 6 0 0.937755 7.281966 10.646720 26 6 0 0.400397 6.469925 11.652743 27 6 0 0.030963 7.006650 12.875471 28 6 0 0.201105 8.375255 13.112423 29 6 0 0.743909 9.195430 12.117788 30 6 0 1.108003 8.648377 10.897401 31 6 0 -0.177931 8.935557 14.378843 32 1 0 4.264321 5.609181 0.403774 33 1 0 5.980238 8.834819 2.399897 34 1 0 0.846364 6.508845 4.649430 35 1 0 -0.458748 10.489145 4.744755 36 1 0 3.720718 8.340007 6.705881 37 1 0 0.459395 4.694671 9.327261 38 1 0 0.277592 5.404644 11.490602 39 1 0 -0.383045 6.371215 13.650046 40 1 0 0.876371 10.255205 12.304010 41 1 0 1.529295 9.276666 10.121818 42 1 0 5.323226 8.167797 4.797212 43 1 0 5.598907 6.417465 4.951371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186901 0.000000 3 F 5.976225 5.282534 0.000000 4 O 2.854095 4.945978 4.232361 0.000000 5 H 3.744409 5.132336 4.330615 0.977809 0.000000 6 N 7.610292 7.063200 4.029581 4.811318 4.098188 7 N 5.594301 6.051179 4.021107 2.741113 1.921185 8 N 5.649278 6.220508 2.980226 2.945630 2.502402 9 N 2.566571 5.585470 5.343832 4.209703 5.164949 10 N 9.358095 11.606345 12.257035 11.762686 12.730271 11 C 6.846087 6.571208 4.474830 4.009960 3.148697 12 C 6.916766 6.823836 3.006789 4.244661 3.749790 13 C 4.691880 6.152579 2.793241 2.416558 2.486747 14 C 3.363177 4.919028 2.995005 1.377024 1.906902 15 C 3.710368 3.695953 2.425912 2.486927 2.940157 16 C 3.594105 2.338214 3.601277 2.814988 3.169637 17 C 4.681136 1.341161 3.988828 4.145156 4.401930 18 C 5.583332 2.407080 3.564180 5.056471 5.353077 19 C 5.787602 3.575697 2.343607 4.861804 5.129462 20 C 5.116860 4.062777 1.351119 3.806196 4.069383 21 C 2.869497 4.858670 3.274264 2.401521 3.209158 22 C 1.742964 4.996459 4.690435 2.912735 3.870939 23 C 1.715139 5.974080 7.076098 4.522459 5.441034 24 C 2.543880 6.103730 6.663486 4.951393 5.917077 25 C 3.990660 7.098265 7.705513 6.407429 7.375277 26 C 4.709115 8.059081 9.050646 7.373492 8.331936 27 C 6.084174 9.113369 10.087308 8.707561 9.671480 28 C 6.769669 9.319603 9.961064 9.179272 10.147450 29 C 6.299602 8.512412 8.761835 8.431275 9.386571 30 C 4.982638 7.374466 7.552768 7.046338 8.000675 31 C 8.201104 10.566946 11.214910 10.607692 11.575567 32 H 7.357313 6.851191 5.439697 4.589390 3.644415 33 H 7.422558 7.292137 2.745968 4.936088 4.594108 34 H 3.026963 2.593214 4.474843 2.434874 2.788850 35 H 6.186134 2.682910 4.493112 6.019481 6.368924 36 H 3.735968 5.600760 3.074776 3.328689 4.060503 37 H 2.447358 6.567922 8.110737 5.294505 6.158323 38 H 4.436750 8.158557 9.399843 7.228363 8.158722 39 H 6.782928 9.924709 11.107569 9.500475 10.454161 40 H 7.123285 8.925281 8.891467 9.047897 9.983069 41 H 4.915620 6.880207 6.616043 6.597013 7.520509 42 H 5.281411 6.500104 2.262425 3.352329 3.520837 43 H 4.705981 6.982964 3.837471 2.603224 2.706321 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193104 6.625935 6.152856 0.000000 10 N 15.693240 14.242255 13.681137 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821929 15.424069 12 C 1.321297 2.200134 1.341604 7.202014 14.610206 13 C 3.610174 2.432207 1.452574 4.906303 12.358949 14 C 4.482948 2.876428 2.439957 3.780531 11.382291 15 C 4.941097 3.756641 3.294871 3.593186 10.951845 16 C 5.568371 4.251299 4.219068 4.002771 11.078207 17 C 6.191400 5.232391 5.174114 4.760115 11.242259 18 C 6.484466 5.913632 5.553499 4.992463 11.045403 19 C 5.723413 5.400815 4.775233 4.964857 11.291809 20 C 4.792398 4.295016 3.551291 4.490826 11.405480 21 C 5.790025 4.342189 3.767399 2.407426 9.951372 22 C 7.091819 5.398526 5.049790 1.301108 8.877114 23 C 9.195611 7.255017 7.183384 2.306094 7.771034 24 C 9.308321 7.569651 7.258450 1.376635 6.866956 25 C 10.636904 8.983217 8.586846 2.458322 5.391330 26 C 11.812976 10.040191 9.744040 3.736337 4.832209 27 C 13.047814 11.342782 10.980696 4.875520 3.509434 28 C 13.225629 11.695232 11.193605 5.074033 2.595330 29 C 12.193922 10.809535 10.208906 4.227093 3.511473 30 C 10.866860 9.436267 8.869493 2.843551 4.834429 31 C 14.585140 13.101858 12.564243 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575386 16.179212 33 H 2.148496 3.228266 2.129973 7.348370 14.530869 34 H 5.852500 4.212303 4.460747 4.126779 11.210350 35 H 7.532171 6.996748 6.633727 5.386071 10.713973 36 H 6.045077 4.890407 4.045901 2.564179 9.715912 37 H 10.054735 8.032460 8.076550 3.348605 7.733897 38 H 11.852895 9.950631 9.785855 4.090257 5.633898 39 H 13.957025 12.179299 11.879615 5.838732 3.489487 40 H 12.512883 11.286688 10.589103 4.860449 3.493012 41 H 10.091027 8.812219 8.149552 2.474327 5.652045 42 H 3.932233 3.306802 2.067198 4.960438 12.152070 43 H 4.154949 2.790073 2.084566 5.113613 12.451425 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615601 1.517732 0.000000 15 C 4.681851 4.131584 2.686965 1.564595 0.000000 16 C 5.077801 5.052519 3.896769 2.591145 1.482953 17 C 5.836126 5.771498 4.998265 3.828769 2.454961 18 C 6.425274 5.926062 5.313557 4.369466 2.813819 19 C 5.884785 5.003784 4.510201 3.881146 2.424731 20 C 4.918007 3.924889 3.181534 2.682993 1.472790 21 C 5.489367 4.801846 2.599157 1.471908 1.581489 22 C 6.617940 6.182811 3.884371 2.622852 2.681229 23 C 8.507581 8.410320 6.087605 4.796176 4.887157 24 C 8.803448 8.386701 6.042103 4.837583 4.724324 25 C 10.204019 9.658348 7.322136 6.191091 5.954630 26 C 11.289094 10.874200 8.488291 7.335766 7.193648 27 C 12.581453 12.067350 9.695446 8.585975 8.361957 28 C 12.893212 12.179306 9.887176 8.853073 8.485707 29 C 11.962897 11.113523 8.911893 7.937473 7.471507 30 C 10.598370 9.810202 7.585634 6.568568 6.140772 31 C 14.290365 13.516420 11.247611 10.248096 9.841672 32 H 1.080138 3.134247 4.462508 4.878383 5.454755 33 H 3.148375 1.079562 2.878858 4.062269 4.430168 34 H 5.124394 5.452083 4.160405 2.760529 2.221777 35 H 7.493512 6.979371 6.341505 5.358495 3.797323 36 H 5.965619 4.905604 2.759031 2.181997 2.211434 37 H 9.279677 9.333736 7.032238 5.738103 5.863477 38 H 11.218057 10.984456 8.576482 7.390479 7.388051 39 H 13.433163 13.002948 10.602680 9.479150 9.311330 40 H 12.390450 11.395979 9.304455 8.417434 7.853845 41 H 9.922472 9.004657 6.886830 5.943947 5.411278 42 H 4.143975 2.666197 1.086726 2.175073 2.895060 43 H 3.901604 3.177456 1.093325 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640447 3.725283 4.037629 3.619203 2.644906 22 C 3.104457 4.126678 4.620539 4.559294 3.864348 23 C 4.749749 5.577262 6.283839 6.593601 6.128678 24 C 4.828604 5.531283 5.926184 6.116893 5.737507 25 C 6.068888 6.585882 6.784516 7.001863 6.783410 26 C 7.182639 7.699629 8.008475 8.321940 8.109910 27 C 8.373283 8.778728 8.951057 9.268153 9.157086 28 C 8.609031 8.897338 8.840901 9.080489 9.074386 29 C 7.713241 7.962049 7.756781 7.894277 7.917197 30 C 6.403849 6.757141 6.652777 6.765741 6.685277 31 C 9.966990 10.179440 10.037204 10.281452 10.348264 32 H 5.613257 6.302837 7.021076 6.631289 5.766131 33 H 5.521184 6.145585 6.051214 4.955986 3.929542 34 H 1.082010 2.111355 3.399436 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480134 4.377469 4.349920 3.676558 2.713127 37 H 5.576311 6.348211 7.142799 7.558699 7.137744 38 H 7.278277 7.885837 8.377495 8.742634 8.450982 39 H 9.257452 9.672573 9.916331 10.283667 10.164974 40 H 8.175763 8.322858 7.931011 7.993911 8.109370 41 H 5.812444 6.128277 5.869740 5.857766 5.795252 42 H 4.299121 5.240870 5.257939 4.248732 2.947537 43 H 4.684614 5.885939 6.293352 5.539525 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032154 2.508934 1.400089 27 C 7.277183 5.973751 4.413337 3.780067 2.421859 28 C 7.448060 6.309130 5.212713 4.271646 2.796002 29 C 6.485982 5.518661 4.950502 3.764364 2.421356 30 C 5.126645 4.133744 3.767912 2.485200 1.399609 31 C 8.826253 7.727456 6.624511 5.707398 4.231768 32 H 6.316480 7.332819 9.050960 9.468565 10.898724 33 H 5.016050 6.466420 8.799975 8.614031 9.790203 34 H 2.971210 3.096388 4.332383 4.714740 6.047607 35 H 4.850392 5.234657 6.645123 6.196261 6.860715 36 H 1.085227 2.126334 4.476437 3.904946 4.939084 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288680 4.841544 2.741225 2.737983 2.161548 39 H 8.219744 6.866713 5.076362 4.654756 3.404988 40 H 6.946440 6.154465 5.889949 4.632262 3.404487 41 H 4.473650 3.736781 4.030950 2.675085 2.145756 42 H 2.759264 4.155369 6.491050 6.216743 7.364360 43 H 3.070924 4.102891 6.084190 6.130031 7.410175 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925187 13.244526 13.626101 12.746474 11.371687 33 H 11.060855 12.184979 12.180631 11.044754 9.796990 34 H 7.017606 8.281331 8.690344 7.937544 6.609326 35 H 8.038194 8.858675 8.655738 7.581668 6.610460 36 H 6.244453 7.311360 7.309767 6.235534 4.948759 37 H 2.926239 4.256595 5.285912 5.303284 4.303234 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609026 9.727003 9.768413 8.695804 7.430435 43 H 8.481489 9.702603 9.978576 9.090964 7.778205 31 32 33 34 35 31 C 0.000000 32 H 15.036652 0.000000 33 H 13.469533 4.163366 0.000000 34 H 10.079662 5.524257 6.068543 0.000000 35 H 9.762588 8.060121 7.049518 4.189892 0.000000 36 H 8.627195 6.889808 4.887920 3.980459 5.092421 37 H 6.626446 9.743839 9.777980 5.032204 7.444346 38 H 4.584407 11.783615 11.266196 6.953013 8.479434 39 H 2.673774 14.058535 13.157756 9.085234 9.811589 40 H 2.675435 13.216632 11.232026 8.522248 7.679818 41 H 4.599264 10.741098 8.923799 6.170434 5.859627 42 H 11.075190 5.193274 2.573655 4.776636 6.230782 43 H 11.339748 4.807813 3.535397 4.763001 7.301812 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585213 2.284109 0.000000 39 H 8.302918 4.712428 2.456400 0.000000 40 H 6.564857 6.320953 4.954605 4.299223 0.000000 41 H 4.165129 4.771864 4.293353 4.954500 2.479074 42 H 2.498140 7.499387 8.825809 10.684657 8.971277 43 H 3.209683 6.966420 8.491392 10.557122 9.544208 41 42 43 41 H 0.000000 42 H 6.631360 0.000000 43 H 7.174281 1.778603 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): 0.3240884 0.0641935 0.0618321 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 2862.2139509083 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 = 2862.1798586748 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000021 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3224 1113. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2493 2421. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001133 -0.000000171 0.000000064 2 9 -0.000000251 -0.000001800 -0.000000031 3 9 -0.000001159 0.000000782 -0.000000036 4 8 0.000000988 0.000000421 0.000000069 5 1 0.000001076 0.000000475 0.000000069 6 7 0.000000054 0.000001312 -0.000000004 7 7 0.000000717 0.000000976 0.000000030 8 7 0.000000193 0.000001299 0.000000008 9 7 0.000000168 -0.000000033 0.000000001 10 7 -0.000000758 -0.000001077 -0.000000041 11 6 0.000000649 0.000001071 -0.000000004 12 6 -0.000000234 0.000001540 -0.000000108 13 6 0.000000163 0.000001343 0.000000019 14 6 0.000000310 0.000000592 0.000000055 15 6 -0.000000276 0.000000157 0.000000024 16 6 -0.000000019 -0.000000631 0.000000054 17 6 -0.000000457 -0.000001154 -0.000000022 18 6 -0.000001220 -0.000001023 -0.000000133 19 6 -0.000001363 -0.000000415 -0.000000106 20 6 -0.000000908 0.000000148 -0.000000059 21 6 0.000000017 0.000000464 -0.000000011 22 6 0.000000356 0.000000096 -0.000000003 23 6 0.000001054 -0.000000516 0.000000080 24 6 0.000000463 -0.000000355 0.000000061 25 6 0.000000180 -0.000000488 0.000000027 26 6 0.000000645 -0.000000731 0.000000055 27 6 0.000000408 -0.000000932 0.000000058 28 6 -0.000000301 -0.000000808 -0.000000035 29 6 -0.000000753 -0.000000495 -0.000000103 30 6 -0.000000540 -0.000000387 -0.000000058 31 6 -0.000000676 -0.000000837 0.000000087 32 1 0.000000949 0.000000826 0.000000060 33 1 -0.000000690 0.000001786 -0.000000085 34 1 0.000000523 -0.000000767 0.000000056 35 1 -0.000001525 -0.000001403 -0.000000101 36 1 -0.000000407 0.000000770 -0.000000055 37 1 0.000001494 -0.000000775 0.000000124 38 1 0.000001190 -0.000000796 0.000000113 39 1 0.000000740 -0.000001061 0.000000102 40 1 -0.000001320 -0.000000437 -0.000000083 41 1 -0.000000867 -0.000000193 -0.000000071 42 1 -0.000000321 0.000001534 -0.000000064 43 1 0.000000576 0.000001689 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001800 RMS 0.000000700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000076 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 76 150 DE= -1.36D-12 DEPred=-2.98D-11 R= 4.57D-02 Trust test= 4.57D-02 RLast= 4.56D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00311 0.00387 0.00443 0.00770 0.00958 Eigenvalues --- 0.01339 0.01569 0.01655 0.01733 0.01819 Eigenvalues --- 0.01954 0.01976 0.02009 0.02040 0.02107 Eigenvalues --- 0.02137 0.02154 0.02172 0.02199 0.02206 Eigenvalues --- 0.02210 0.02235 0.02260 0.02323 0.02382 Eigenvalues --- 0.02489 0.02545 0.02593 0.02621 0.02986 Eigenvalues --- 0.03255 0.03914 0.04749 0.05249 0.05551 Eigenvalues --- 0.05799 0.06014 0.06539 0.06971 0.07486 Eigenvalues --- 0.07608 0.08082 0.09274 0.11064 0.12340 Eigenvalues --- 0.13219 0.15030 0.15763 0.15838 0.15909 Eigenvalues --- 0.15992 0.15999 0.16006 0.16018 0.16184 Eigenvalues --- 0.16542 0.17405 0.19205 0.20291 0.21228 Eigenvalues --- 0.22004 0.22580 0.22869 0.23073 0.23856 Eigenvalues --- 0.24069 0.24517 0.24858 0.24985 0.25007 Eigenvalues --- 0.25900 0.25968 0.26175 0.26915 0.28109 Eigenvalues --- 0.29464 0.30004 0.31106 0.31326 0.32766 Eigenvalues --- 0.33233 0.33552 0.34401 0.34752 0.34957 Eigenvalues --- 0.35082 0.35226 0.35293 0.35397 0.35420 Eigenvalues --- 0.35451 0.35513 0.35671 0.35855 0.36028 Eigenvalues --- 0.36127 0.36473 0.36888 0.40520 0.42382 Eigenvalues --- 0.42544 0.43635 0.44663 0.45856 0.46597 Eigenvalues --- 0.47035 0.47930 0.48227 0.49825 0.50336 Eigenvalues --- 0.50993 0.51988 0.52384 0.52927 0.54239 Eigenvalues --- 0.54538 0.57091 0.57881 0.58736 0.60562 Eigenvalues --- 0.64523 0.68209 1.28533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.47860083D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.11324713D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 -0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 -0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 -0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 -0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 -0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 0.00000 0.00000 -0.00000 -0.00000 2.80238 R24 2.78317 -0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 0.00000 0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 -0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 -0.00000 0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 -0.00000 0.00000 0.00000 0.00000 2.79109 R33 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 0.00000 0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71321 0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 0.00000 0.00000 0.00000 0.00000 1.55291 A2 1.86620 -0.00000 0.00000 -0.00000 -0.00000 1.86619 A3 1.79354 0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 -0.00000 0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 -0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 -0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12358 A12 1.92772 0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 -0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 -0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90441 -0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 -0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 0.00000 0.00000 -0.00000 -0.00000 2.00480 A24 2.11732 -0.00000 0.00000 0.00000 0.00000 2.11732 A25 2.10779 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-0.00717 D96 3.13519 0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 0.00000 -0.00000 -0.00000 -0.01127 D101 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13370 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.494752D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675911 5.266876 7.282225 2 9 0 -1.112101 8.030606 3.892153 3 9 0 3.895930 9.709997 3.958768 4 8 0 3.114745 5.646233 4.846712 5 1 0 3.306536 5.419902 3.914993 6 7 0 5.274124 7.430739 0.935009 7 7 0 4.410500 6.014528 2.459438 8 7 0 4.980446 7.078952 3.073801 9 7 0 2.050504 7.512682 8.466843 10 7 0 -0.484107 9.387358 15.401946 11 6 0 4.610251 6.276187 1.179777 12 6 0 5.484059 7.909612 2.148448 13 6 0 4.949452 7.185149 4.522157 14 6 0 3.544673 6.939809 5.041689 15 6 0 2.434305 8.036712 4.932841 16 6 0 1.071788 7.565202 4.585890 17 6 0 0.122050 8.444055 4.215636 18 6 0 0.362442 9.864347 4.399252 19 6 0 1.650029 10.255201 4.347580 20 6 0 2.671528 9.404773 4.441676 21 6 0 3.085478 7.562565 6.293819 22 6 0 2.306283 6.890302 7.353245 23 6 0 1.026358 5.483226 8.854795 24 6 0 1.324861 6.728202 9.334690 25 6 0 0.937747 7.281969 10.646727 26 6 0 0.400421 6.469918 11.652760 27 6 0 0.031008 7.006635 12.875498 28 6 0 0.201141 8.375241 13.112450 29 6 0 0.743913 9.195426 12.117807 30 6 0 1.107986 8.648382 10.897409 31 6 0 -0.177872 8.935535 14.378881 32 1 0 4.264351 5.609180 0.403792 33 1 0 5.980262 8.834813 2.399926 34 1 0 0.846360 6.508843 4.649396 35 1 0 -0.458765 10.489140 4.744661 36 1 0 3.720682 8.340021 6.705882 37 1 0 0.459330 4.694698 9.327245 38 1 0 0.277627 5.404636 11.490617 39 1 0 -0.382974 6.371193 13.650080 40 1 0 0.876368 10.255202 12.304030 41 1 0 1.529255 9.276677 10.121820 42 1 0 5.323217 8.167802 4.797235 43 1 0 5.598895 6.417470 4.951401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186889 0.000000 3 F 5.976218 5.282534 0.000000 4 O 2.854099 4.945973 4.232360 0.000000 5 H 3.744411 5.132315 4.330613 0.977809 0.000000 6 N 7.610295 7.063173 4.029584 4.811320 4.098191 7 N 5.594304 6.051146 4.021103 2.741113 1.921186 8 N 5.649283 6.220488 2.980224 2.945630 2.502403 9 N 2.566571 5.585527 5.343832 4.209703 5.164948 10 N 9.358094 11.606485 12.257045 11.762684 12.730270 11 C 6.846089 6.571171 4.474829 4.009962 3.148698 12 C 6.916770 6.823817 3.006792 4.244663 3.749792 13 C 4.691889 6.152571 2.793237 2.416558 2.486748 14 C 3.363180 4.919026 2.995002 1.377024 1.906901 15 C 3.710359 3.695953 2.425912 2.486927 2.940152 16 C 3.594092 2.338214 3.601278 2.814986 3.169624 17 C 4.681124 1.341161 3.988829 4.145152 4.401913 18 C 5.583321 2.407081 3.564181 5.056469 5.353064 19 C 5.787591 3.575696 2.343607 4.861802 5.129451 20 C 5.116851 4.062777 1.351119 3.806195 4.069377 21 C 2.869497 4.858677 3.274257 2.401521 3.209156 22 C 1.742964 4.996480 4.690430 2.912735 3.870938 23 C 1.715139 5.974109 7.076094 4.522462 5.441036 24 C 2.543879 6.103790 6.663486 4.951393 5.917077 25 C 3.990659 7.098353 7.705515 6.407428 7.375277 26 C 4.709114 8.059187 9.050647 7.373487 8.331932 27 C 6.084173 9.113490 10.087312 8.707556 9.671477 28 C 6.769668 9.319725 9.961071 9.179270 10.147450 29 C 6.299601 8.512519 8.761844 8.431277 9.386574 30 C 4.982638 7.374555 7.552775 7.046341 8.000678 31 C 8.201103 10.567079 11.214919 10.607690 11.575566 32 H 7.357312 6.851147 5.439696 4.589391 3.644416 33 H 7.422564 7.292127 2.745974 4.936091 4.594110 34 H 3.026951 2.593213 4.474844 2.434871 2.788836 35 H 6.186123 2.682911 4.493113 6.019480 6.368910 36 H 3.735971 5.600769 3.074766 3.328688 4.060501 37 H 2.447358 6.567946 8.110733 5.294509 6.158326 38 H 4.436748 8.158660 9.399840 7.228353 8.158714 39 H 6.782927 9.924839 11.107572 9.500468 10.454155 40 H 7.123284 8.925386 8.891479 9.047901 9.983075 41 H 4.915620 6.880278 6.616051 6.597020 7.520516 42 H 5.281419 6.500101 2.262419 3.352329 3.520839 43 H 4.705997 6.982957 3.837466 2.603223 2.706324 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193105 6.625932 6.152852 0.000000 10 N 15.693242 14.242250 13.681127 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821929 15.424071 12 C 1.321297 2.200134 1.341604 7.202012 14.610200 13 C 3.610174 2.432208 1.452575 4.906295 12.358928 14 C 4.482949 2.876426 2.439956 3.780530 11.382288 15 C 4.941096 3.756633 3.294869 3.593200 10.951874 16 C 5.568360 4.251280 4.219059 4.002804 11.078273 17 C 6.191380 5.232364 5.174099 4.760163 11.242366 18 C 6.484446 5.913608 5.553485 4.992512 11.045517 19 C 5.723399 5.400796 4.775222 4.964889 11.291887 20 C 4.792393 4.295004 3.551285 4.490841 11.405519 21 C 5.790025 4.342186 3.767399 2.407425 9.951372 22 C 7.091819 5.398524 5.049790 1.301108 8.877114 23 C 9.195614 7.255018 7.183386 2.306094 7.771032 24 C 9.308323 7.569649 7.258447 1.376635 6.866955 25 C 10.636906 8.983214 8.586841 2.458322 5.391330 26 C 11.812973 10.040183 9.744028 3.736334 4.832209 27 C 13.047812 11.342774 10.980684 4.875518 3.509434 28 C 13.225631 11.695227 11.193596 5.074033 2.595330 29 C 12.193928 10.809535 10.208903 4.227096 3.511473 30 C 10.866866 9.436268 8.869493 2.843555 4.834428 31 C 14.585142 13.101853 12.564234 6.476292 1.159563 32 H 2.149398 2.100321 3.130810 8.575386 16.179219 33 H 2.148496 3.228266 2.129973 7.348368 14.530860 34 H 5.852491 4.212286 4.460738 4.126810 11.210412 35 H 7.532150 6.996724 6.633714 5.386127 10.714116 36 H 6.045076 4.890404 4.045900 2.564171 9.715899 37 H 10.054739 8.032463 8.076553 3.348605 7.733894 38 H 11.852887 9.950618 9.785838 4.090251 5.633898 39 H 13.957020 12.179289 11.879599 5.838729 3.489486 40 H 12.512892 11.286691 10.589104 4.860453 3.493012 41 H 10.091037 8.812224 8.149557 2.474334 5.652045 42 H 3.932233 3.306802 2.067198 4.960430 12.152047 43 H 4.154948 2.790076 2.084567 5.113600 12.451387 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060815 3.615602 1.517732 0.000000 15 C 4.681845 4.131585 2.686965 1.564595 0.000000 16 C 5.077784 5.052512 3.896765 2.591144 1.482953 17 C 5.836098 5.771484 4.998260 3.828768 2.454961 18 C 6.425247 5.926050 5.313555 4.369467 2.813820 19 C 5.884764 5.003774 4.510199 3.881145 2.424730 20 C 4.917997 3.924887 3.181533 2.682992 1.472790 21 C 5.489365 4.801846 2.599159 1.471908 1.581488 22 C 6.617939 6.182812 3.884371 2.622852 2.681232 23 C 8.507583 8.410323 6.087607 4.796177 4.887159 24 C 8.803449 8.386700 6.042097 4.837582 4.724335 25 C 10.204020 9.658345 7.322125 6.191089 5.954647 26 C 11.289091 10.874191 8.488271 7.335760 7.193667 27 C 12.581451 12.067341 9.695425 8.585969 8.361979 28 C 12.893214 12.179301 9.887159 8.853070 8.485731 29 C 11.962902 11.113524 8.911883 7.937474 7.471531 30 C 10.598375 9.810205 7.585628 6.568571 6.140793 31 C 14.290368 13.516415 11.247591 10.248093 9.841699 32 H 1.080138 3.134247 4.462508 4.878382 5.454747 33 H 3.148374 1.079562 2.878858 4.062271 4.430173 34 H 5.124379 5.452077 4.160402 2.760528 2.221777 35 H 7.493484 6.979358 6.341504 5.358497 3.797324 36 H 5.965617 4.905604 2.759032 2.181997 2.211433 37 H 9.279681 9.333740 7.032241 5.738105 5.863478 38 H 11.218050 10.984442 8.576457 7.390468 7.388066 39 H 13.433160 13.002936 10.602654 9.479142 9.311352 40 H 12.390458 11.395984 9.304449 8.417438 7.853871 41 H 9.922481 9.004666 6.886833 5.943954 5.411298 42 H 4.143975 2.666196 1.086726 2.175073 2.895062 43 H 3.901606 3.177455 1.093324 2.121513 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761748 2.373263 1.346594 0.000000 20 C 2.442128 2.733845 2.354757 1.332495 0.000000 21 C 2.640450 3.725289 4.037637 3.619206 2.644905 22 C 3.104469 4.126695 4.620556 4.559303 3.864351 23 C 4.749762 5.577282 6.283858 6.593610 6.128681 24 C 4.828635 5.531331 5.926230 6.116921 5.737520 25 C 6.068933 6.585951 6.784585 7.001908 6.783432 26 C 7.182690 7.699709 8.008556 8.321992 8.109934 27 C 8.373340 8.778820 8.951151 9.268214 9.157115 28 C 8.609089 8.897432 8.840999 9.080555 9.074419 29 C 7.713294 7.962134 7.756871 7.894339 7.917228 30 C 6.403895 6.757212 6.652853 6.765792 6.685304 31 C 9.967053 10.179541 10.037311 10.281524 10.348300 32 H 5.613237 6.302803 7.021043 6.631264 5.766119 33 H 5.521183 6.145579 6.051210 4.955984 3.929545 34 H 1.082010 2.111355 3.399435 3.843459 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480137 4.377477 4.349930 3.676563 2.713126 37 H 5.576320 6.348227 7.142813 7.558705 7.137746 38 H 7.278324 7.885913 8.377570 8.742680 8.451002 39 H 9.257512 9.672670 9.916430 10.283731 10.165004 40 H 8.175816 8.322942 7.931103 7.993975 8.109404 41 H 5.812482 6.128336 5.869804 5.857811 5.795277 42 H 4.299121 5.240869 5.257940 4.248733 2.947537 43 H 4.684612 5.885935 6.293351 5.539524 4.213464 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540541 1.475791 0.000000 26 C 6.092755 4.721743 3.032155 2.508934 1.400089 27 C 7.277180 5.973750 4.413338 3.780066 2.421859 28 C 7.448059 6.309129 5.212712 4.271646 2.796001 29 C 6.485985 5.518663 4.950500 3.764364 2.421355 30 C 5.126648 4.133747 3.767910 2.485200 1.399609 31 C 8.826253 7.727455 6.624510 5.707398 4.231767 32 H 6.316476 7.332817 9.050962 9.468567 10.898727 33 H 5.016053 6.466422 8.799979 8.614030 9.790200 34 H 2.971213 3.096399 4.332398 4.714771 6.047650 35 H 4.850401 5.234677 6.645146 6.196317 6.860800 36 H 1.085227 2.126332 4.476436 3.904940 4.939075 37 H 4.931834 3.482612 1.080050 2.210053 2.943448 38 H 6.288672 4.841538 2.741228 2.737982 2.161548 39 H 8.219739 6.866710 5.076363 4.654755 3.404988 40 H 6.946445 6.154468 5.889946 4.632262 3.404487 41 H 4.473657 3.736786 4.030947 2.675085 2.145756 42 H 2.759266 4.155368 6.491050 6.216736 7.364347 43 H 3.070927 4.102891 6.084191 6.130020 7.410155 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787122 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722436 32 H 11.925188 13.244528 13.626106 12.746481 11.371693 33 H 11.060845 12.184968 12.180625 11.044754 9.796992 34 H 7.017655 8.281386 8.690399 7.937593 6.609368 35 H 8.038294 8.858793 8.655861 7.581781 6.610553 36 H 6.244439 7.311345 7.309756 6.235527 4.948754 37 H 2.926243 4.256596 5.285909 5.303279 4.303230 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405001 3.871143 40 H 3.870278 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609004 9.726979 9.768393 8.695792 7.430428 43 H 8.481456 9.702566 9.978544 9.090943 7.778190 31 32 33 34 35 31 C 0.000000 32 H 15.036659 0.000000 33 H 13.469526 4.163366 0.000000 34 H 10.079721 5.524238 6.068542 0.000000 35 H 9.762724 8.060086 7.049514 4.189892 0.000000 36 H 8.627183 6.889805 4.887921 3.980462 5.092434 37 H 6.626443 9.743843 9.777985 5.032215 7.444362 38 H 4.584408 11.783612 11.266180 6.953060 8.479527 39 H 2.673774 14.058537 13.157741 9.085292 9.811713 40 H 2.675435 13.216642 11.232030 8.522296 7.679932 41 H 4.599264 10.741107 8.923808 6.170469 5.859704 42 H 11.075168 5.193273 2.573655 4.776635 6.230785 43 H 11.339712 4.807816 3.535394 4.762997 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585196 2.284120 0.000000 39 H 8.302901 4.712432 2.456401 0.000000 40 H 6.564853 6.320947 4.954606 4.299223 0.000000 41 H 4.165131 4.771858 4.293353 4.954501 2.479074 42 H 2.498141 7.499389 8.825782 10.684629 8.971269 43 H 3.209686 6.966425 8.491353 10.557079 9.544192 41 42 43 41 H 0.000000 42 H 6.631362 0.000000 43 H 7.174278 1.778603 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): 0.3240869 0.0641933 0.0618320 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 2862.2128089080 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 = 2862.1787166931 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000050 0.000030 -0.000022 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1758. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1800 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1758. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3240 3190. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001148 -0.000000406 0.000000112 2 9 -0.000000283 -0.000001800 0.000000062 3 9 -0.000001109 0.000000907 -0.000000144 4 8 0.000000976 0.000000490 0.000000010 5 1 0.000001127 0.000000372 0.000000166 6 7 -0.000000172 0.000001614 -0.000000169 7 7 0.000000857 0.000000948 -0.000000101 8 7 0.000000177 0.000001492 0.000000140 9 7 -0.000000024 -0.000000052 0.000000015 10 7 -0.000000860 -0.000001002 -0.000000075 11 6 0.000000627 0.000000851 0.000000239 12 6 -0.000000035 0.000001252 0.000000005 13 6 0.000000126 0.000001343 -0.000000055 14 6 0.000000078 0.000000626 -0.000000092 15 6 -0.000000048 0.000000190 -0.000000290 16 6 -0.000000172 -0.000000553 0.000000038 17 6 -0.000000431 -0.000001233 0.000000019 18 6 -0.000001088 -0.000001101 -0.000000028 19 6 -0.000001287 -0.000000043 -0.000000139 20 6 -0.000001241 -0.000000062 0.000000003 21 6 0.000000068 0.000000266 0.000000179 22 6 0.000000430 0.000000168 0.000000087 23 6 0.000001331 -0.000000416 -0.000000067 24 6 0.000000402 -0.000000263 0.000000081 25 6 0.000000250 -0.000000375 0.000000032 26 6 0.000000685 -0.000000657 -0.000000099 27 6 0.000000353 -0.000000660 0.000000156 28 6 -0.000000336 -0.000000834 -0.000000128 29 6 -0.000000822 -0.000000549 0.000000085 30 6 -0.000000476 -0.000000653 -0.000000080 31 6 -0.000000599 -0.000000956 0.000000137 32 1 0.000000921 0.000000828 -0.000000023 33 1 -0.000000675 0.000001833 -0.000000059 34 1 0.000000530 -0.000000816 0.000000041 35 1 -0.000001536 -0.000001401 -0.000000083 36 1 -0.000000408 0.000000878 -0.000000045 37 1 0.000001488 -0.000000818 0.000000143 38 1 0.000001146 -0.000000840 0.000000090 39 1 0.000000664 -0.000001045 0.000000092 40 1 -0.000001308 -0.000000454 -0.000000065 41 1 -0.000000796 -0.000000193 -0.000000117 42 1 -0.000000318 0.000001526 -0.000000018 43 1 0.000000643 0.000001595 -0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001833 RMS 0.000000708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000065 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= -2.64D-11 DEPred=-3.49D-11 R= 7.55D-01 Trust test= 7.55D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00311 0.00387 0.00443 0.00770 0.00958 Eigenvalues --- 0.01339 0.01569 0.01655 0.01733 0.01819 Eigenvalues --- 0.01954 0.01976 0.02009 0.02040 0.02107 Eigenvalues --- 0.02137 0.02154 0.02172 0.02199 0.02206 Eigenvalues --- 0.02210 0.02235 0.02260 0.02323 0.02382 Eigenvalues --- 0.02489 0.02545 0.02593 0.02621 0.02986 Eigenvalues --- 0.03255 0.03914 0.04749 0.05249 0.05551 Eigenvalues --- 0.05799 0.06014 0.06539 0.06971 0.07486 Eigenvalues --- 0.07608 0.08082 0.09274 0.11064 0.12340 Eigenvalues --- 0.13219 0.15030 0.15763 0.15838 0.15909 Eigenvalues --- 0.15992 0.15999 0.16006 0.16018 0.16184 Eigenvalues --- 0.16542 0.17405 0.19205 0.20291 0.21229 Eigenvalues --- 0.22004 0.22580 0.22869 0.23073 0.23856 Eigenvalues --- 0.24069 0.24517 0.24858 0.24985 0.25007 Eigenvalues --- 0.25900 0.25968 0.26175 0.26915 0.28109 Eigenvalues --- 0.29464 0.30004 0.31106 0.31326 0.32766 Eigenvalues --- 0.33233 0.33552 0.34401 0.34752 0.34957 Eigenvalues --- 0.35082 0.35226 0.35293 0.35397 0.35420 Eigenvalues --- 0.35451 0.35513 0.35671 0.35855 0.36028 Eigenvalues --- 0.36127 0.36473 0.36888 0.40520 0.42382 Eigenvalues --- 0.42544 0.43635 0.44663 0.45856 0.46597 Eigenvalues --- 0.47035 0.47930 0.48227 0.49825 0.50336 Eigenvalues --- 0.50993 0.51988 0.52384 0.52927 0.54239 Eigenvalues --- 0.54538 0.57091 0.57881 0.58736 0.60562 Eigenvalues --- 0.64523 0.68209 1.28533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-6.85153229D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.11324736D-03 Quartic linear search produced a step of -0.25027. Iteration 1 RMS(Cart)= 0.00001039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29372 R2 3.24114 -0.00000 -0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 0.00000 0.00000 -0.00000 0.00000 2.53443 R4 2.55325 0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 -0.00000 -0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 0.00000 0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 0.00000 -0.00000 0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 -0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 -0.00000 0.00000 -0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 0.00000 -0.00000 0.00000 -0.00000 2.95666 R22 2.78150 0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 0.00000 0.00000 -0.00000 -0.00000 2.80238 R24 2.78317 0.00000 -0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 -0.00000 -0.00000 0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54469 R30 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 -0.00000 -0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 0.00000 0.00000 -0.00000 0.00000 2.78884 R37 2.64578 -0.00000 -0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 -0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 -0.00000 -0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 -0.00000 -0.00000 0.00000 -0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 -0.00000 -0.00000 -0.00000 -0.00000 1.55291 A2 1.86619 0.00000 0.00000 0.00000 0.00000 1.86619 A3 1.79354 -0.00000 -0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 -0.00000 -0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-9.971470D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675927 5.266870 7.282229 2 9 0 -1.112103 8.030610 3.892178 3 9 0 3.895930 9.709997 3.958769 4 8 0 3.114748 5.646231 4.846710 5 1 0 3.306538 5.419900 3.914991 6 7 0 5.274111 7.430743 0.935003 7 7 0 4.410499 6.014526 2.459433 8 7 0 4.980444 7.078952 3.073795 9 7 0 2.050512 7.512679 8.466844 10 7 0 -0.484132 9.387367 15.401932 11 6 0 4.610244 6.276187 1.179772 12 6 0 5.484051 7.909614 2.148441 13 6 0 4.949455 7.185147 4.522151 14 6 0 3.544677 6.939807 5.041688 15 6 0 2.434310 8.036710 4.932844 16 6 0 1.071790 7.565202 4.585900 17 6 0 0.122051 8.444057 4.215653 18 6 0 0.362445 9.864349 4.399271 19 6 0 1.650032 10.255203 4.347593 20 6 0 2.671530 9.404773 4.441681 21 6 0 3.085487 7.562561 6.293820 22 6 0 2.306294 6.890297 7.353247 23 6 0 1.026371 5.483222 8.854797 24 6 0 1.324869 6.728199 9.334691 25 6 0 0.937751 7.281968 10.646726 26 6 0 0.400416 6.469920 11.652756 27 6 0 0.030997 7.006639 12.875491 28 6 0 0.201131 8.375245 13.112442 29 6 0 0.743911 9.195427 12.117801 30 6 0 1.107990 8.648381 10.897407 31 6 0 -0.177890 8.935541 14.378870 32 1 0 4.264342 5.609180 0.403787 33 1 0 5.980252 8.834816 2.399918 34 1 0 0.846362 6.508843 4.649405 35 1 0 -0.458760 10.489141 4.744686 36 1 0 3.720692 8.340017 6.705881 37 1 0 0.459344 4.694693 9.327248 38 1 0 0.277621 5.404638 11.490614 39 1 0 -0.382992 6.371199 13.650071 40 1 0 0.876367 10.255203 12.304024 41 1 0 1.529265 9.276674 10.121819 42 1 0 5.323221 8.167799 4.797229 43 1 0 5.598899 6.417466 4.951392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186889 0.000000 3 F 5.976218 5.282535 0.000000 4 O 2.854097 4.945974 4.232361 0.000000 5 H 3.744409 5.132322 4.330616 0.977809 0.000000 6 N 7.610293 7.063176 4.029584 4.811319 4.098190 7 N 5.594303 6.051156 4.021106 2.741114 1.921187 8 N 5.649282 6.220493 2.980226 2.945630 2.502404 9 N 2.566571 5.585514 5.343830 4.209702 5.164948 10 N 9.358094 11.606446 12.257040 11.762684 12.730270 11 C 6.846088 6.571180 4.474832 4.009961 3.148698 12 C 6.916768 6.823819 3.006791 4.244662 3.749792 13 C 4.691887 6.152574 2.793239 2.416558 2.486748 14 C 3.363179 4.919027 2.995003 1.377024 1.906902 15 C 3.710360 3.695953 2.425911 2.486927 2.940154 16 C 3.594093 2.338214 3.601279 2.814986 3.169628 17 C 4.681125 1.341161 3.988829 4.145153 4.401919 18 C 5.583322 2.407080 3.564181 5.056469 5.353068 19 C 5.787592 3.575697 2.343607 4.861803 5.129456 20 C 5.116852 4.062777 1.351119 3.806196 4.069380 21 C 2.869497 4.858675 3.274257 2.401521 3.209157 22 C 1.742964 4.996474 4.690430 2.912735 3.870938 23 C 1.715139 5.974099 7.076093 4.522460 5.441034 24 C 2.543879 6.103774 6.663484 4.951392 5.917077 25 C 3.990659 7.098330 7.705512 6.407428 7.375276 26 C 4.709115 8.059159 9.050644 7.373487 8.331932 27 C 6.084174 9.113458 10.087308 8.707557 9.671477 28 C 6.769668 9.319691 9.961067 9.179270 10.147449 29 C 6.299601 8.512489 8.761839 8.431276 9.386573 30 C 4.982638 7.374530 7.552770 7.046340 8.000677 31 C 8.201104 10.567042 11.214915 10.607690 11.575566 32 H 7.357312 6.851157 5.439699 4.589391 3.644416 33 H 7.422561 7.292125 2.745970 4.936090 4.594110 34 H 3.026951 2.593213 4.474845 2.434872 2.788841 35 H 6.186124 2.682910 4.493112 6.019480 6.368915 36 H 3.735971 5.600766 3.074765 3.328689 4.060502 37 H 2.447358 6.567935 8.110732 5.294507 6.158324 38 H 4.436749 8.158633 9.399839 7.228354 8.158715 39 H 6.782927 9.924804 11.107569 9.500469 10.454156 40 H 7.123285 8.925356 8.891473 9.047900 9.983073 41 H 4.915619 6.880257 6.616046 6.597018 7.520514 42 H 5.281417 6.500103 2.262421 3.352329 3.520838 43 H 4.705994 6.982959 3.837468 2.603223 2.706322 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193103 6.625933 6.152852 0.000000 10 N 15.693240 14.242252 13.681130 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821928 15.424070 12 C 1.321297 2.200134 1.341604 7.202011 14.610201 13 C 3.610174 2.432207 1.452574 4.906297 12.358935 14 C 4.482948 2.876427 2.439956 3.780530 11.382289 15 C 4.941093 3.756636 3.294869 3.593197 10.951867 16 C 5.568360 4.251286 4.219061 4.002797 11.078255 17 C 6.191381 5.232372 5.174102 4.760152 11.242336 18 C 6.484447 5.913615 5.553488 4.992501 11.045485 19 C 5.723399 5.400803 4.775225 4.964882 11.291865 20 C 4.792392 4.295008 3.551287 4.490837 11.405507 21 C 5.790023 4.342187 3.767399 2.407426 9.951372 22 C 7.091818 5.398524 5.049789 1.301108 8.877115 23 C 9.195612 7.255018 7.183385 2.306094 7.771032 24 C 9.308321 7.569650 7.258448 1.376635 6.866956 25 C 10.636904 8.983215 8.586842 2.458322 5.391330 26 C 11.812973 10.040186 9.744031 3.736335 4.832209 27 C 13.047811 11.342777 10.980687 4.875519 3.509434 28 C 13.225629 11.695229 11.193598 5.074033 2.595330 29 C 12.193925 10.809536 10.208904 4.227095 3.511474 30 C 10.866863 9.436268 8.869493 2.843554 4.834429 31 C 14.585140 13.101855 12.564237 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575386 16.179217 33 H 2.148496 3.228266 2.129973 7.348366 14.530861 34 H 5.852491 4.212292 4.460740 4.126803 11.210394 35 H 7.532151 6.996731 6.633717 5.386115 10.714077 36 H 6.045075 4.890405 4.045900 2.564172 9.715904 37 H 10.054737 8.032463 8.076552 3.348605 7.733895 38 H 11.852888 9.950621 9.785842 4.090253 5.633898 39 H 13.957020 12.179292 11.879603 5.838730 3.489487 40 H 12.512888 11.286691 10.589104 4.860453 3.493012 41 H 10.091032 8.812223 8.149556 2.474332 5.652045 42 H 3.932233 3.306802 2.067198 4.960431 12.152054 43 H 4.154949 2.790074 2.084567 5.113604 12.451400 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060815 3.615601 1.517732 0.000000 15 C 4.681846 4.131582 2.686965 1.564595 0.000000 16 C 5.077787 5.052511 3.896767 2.591145 1.482953 17 C 5.836104 5.771485 4.998262 3.828768 2.454961 18 C 6.425253 5.926050 5.313556 4.369467 2.813820 19 C 5.884769 5.003774 4.510200 3.881146 2.424731 20 C 4.917999 3.924885 3.181534 2.682993 1.472790 21 C 5.489365 4.801845 2.599158 1.471908 1.581488 22 C 6.617938 6.182811 3.884371 2.622851 2.681232 23 C 8.507582 8.410321 6.087607 4.796177 4.887158 24 C 8.803448 8.386699 6.042099 4.837582 4.724333 25 C 10.204019 9.658345 7.322128 6.191090 5.954643 26 C 11.289091 10.874192 8.488276 7.335761 7.193662 27 C 12.581451 12.067343 9.695431 8.585970 8.361974 28 C 12.893213 12.179301 9.887164 8.853071 8.485725 29 C 11.962900 11.113522 8.911886 7.937474 7.471525 30 C 10.598373 9.810203 7.585630 6.568570 6.140788 31 C 14.290367 13.516416 11.247597 10.248094 9.841692 32 H 1.080138 3.134247 4.462508 4.878382 5.454748 33 H 3.148375 1.079562 2.878858 4.062269 4.430168 34 H 5.124382 5.452077 4.160403 2.760529 2.221777 35 H 7.493490 6.979359 6.341505 5.358497 3.797324 36 H 5.965617 4.905603 2.759032 2.181997 2.211433 37 H 9.279680 9.333738 7.032241 5.738104 5.863476 38 H 11.218051 10.984444 8.576463 7.390470 7.388062 39 H 13.433160 13.002938 10.602661 9.479144 9.311346 40 H 12.390455 11.395982 9.304452 8.417437 7.853865 41 H 9.922478 9.004662 6.886833 5.943952 5.411292 42 H 4.143975 2.666197 1.086726 2.175073 2.895062 43 H 3.901604 3.177456 1.093324 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640450 3.725287 4.037635 3.619206 2.644905 22 C 3.104466 4.126691 4.620552 4.559301 3.864350 23 C 4.749757 5.577275 6.283851 6.593607 6.128679 24 C 4.828627 5.531319 5.926218 6.116914 5.737516 25 C 6.068921 6.585933 6.784567 7.001896 6.783426 26 C 7.182677 7.699688 8.008535 8.321978 8.109927 27 C 8.373325 8.778795 8.951126 9.268198 9.157107 28 C 8.609074 8.897407 8.840973 9.080537 9.074409 29 C 7.713279 7.962111 7.756847 7.894322 7.917219 30 C 6.403882 6.757193 6.652832 6.765778 6.685296 31 C 9.967036 10.179513 10.037282 10.281504 10.348289 32 H 5.613241 6.302811 7.021051 6.631271 5.766122 33 H 5.521180 6.145576 6.051207 4.955981 3.929541 34 H 1.082010 2.111355 3.399435 3.843460 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480136 4.377474 4.349926 3.676561 2.713125 37 H 5.576316 6.348220 7.142806 7.558702 7.137743 38 H 7.278312 7.885894 8.377551 8.742668 8.450996 39 H 9.257496 9.672644 9.916404 10.283714 10.164995 40 H 8.175801 8.322918 7.931077 7.993957 8.109394 41 H 5.812472 6.128320 5.869786 5.857798 5.795269 42 H 4.299122 5.240870 5.257941 4.248735 2.947539 43 H 4.684613 5.885936 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540541 1.475791 0.000000 26 C 6.092756 4.721744 3.032155 2.508934 1.400089 27 C 7.277181 5.973750 4.413338 3.780066 2.421859 28 C 7.448059 6.309129 5.212712 4.271646 2.796001 29 C 6.485984 5.518663 4.950500 3.764364 2.421356 30 C 5.126647 4.133746 3.767910 2.485200 1.399609 31 C 8.826253 7.727456 6.624510 5.707398 4.231768 32 H 6.316477 7.332817 9.050961 9.468566 10.898726 33 H 5.016050 6.466420 8.799976 8.614029 9.790198 34 H 2.971213 3.096396 4.332392 4.714762 6.047638 35 H 4.850399 5.234672 6.645138 6.196303 6.860778 36 H 1.085227 2.126333 4.476437 3.904941 4.939077 37 H 4.931834 3.482612 1.080050 2.210053 2.943449 38 H 6.288674 4.841539 2.741228 2.737982 2.161548 39 H 8.219740 6.866711 5.076363 4.654755 3.404988 40 H 6.946444 6.154467 5.889947 4.632262 3.404487 41 H 4.473656 3.736785 4.030947 2.675085 2.145756 42 H 2.759265 4.155368 6.491050 6.216737 7.364350 43 H 3.070927 4.102892 6.084192 6.130023 7.410161 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925188 13.244527 13.626105 12.746479 11.371691 33 H 11.060846 12.184970 12.180625 11.044752 9.796989 34 H 7.017642 8.281371 8.690384 7.937579 6.609357 35 H 8.038269 8.858763 8.655828 7.581751 6.610528 36 H 6.244443 7.311349 7.309759 6.235529 4.948756 37 H 2.926242 4.256596 5.285910 5.303280 4.303230 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405001 3.871143 40 H 3.870277 3.405054 2.154931 1.084135 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609010 9.726985 9.768399 8.695796 7.430430 43 H 8.481465 9.702577 9.978554 9.090951 7.778196 31 32 33 34 35 31 C 0.000000 32 H 15.036657 0.000000 33 H 13.469526 4.163366 0.000000 34 H 10.079704 5.524243 6.068539 0.000000 35 H 9.762688 8.060094 7.049511 4.189892 0.000000 36 H 8.627187 6.889806 4.887919 3.980461 5.092430 37 H 6.626443 9.743841 9.777982 5.032210 7.444355 38 H 4.584408 11.783612 11.266182 6.953048 8.479504 39 H 2.673774 14.058536 13.157744 9.085276 9.811681 40 H 2.675435 13.216639 11.232028 8.522282 7.679901 41 H 4.599264 10.741104 8.923804 6.170459 5.859683 42 H 11.075174 5.193274 2.573655 4.776636 6.230786 43 H 11.339724 4.807814 3.535396 4.762998 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585200 2.284119 0.000000 39 H 8.302906 4.712431 2.456401 0.000000 40 H 6.564855 6.320947 4.954606 4.299223 0.000000 41 H 4.165130 4.771858 4.293353 4.954501 2.479074 42 H 2.498141 7.499389 8.825788 10.684636 8.971272 43 H 3.209688 6.966425 8.491363 10.557091 9.544198 41 42 43 41 H 0.000000 42 H 6.631362 0.000000 43 H 7.174281 1.778603 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): 0.3240874 0.0641933 0.0618321 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 2862.2131860471 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 = 2862.1790938247 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000013 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3374. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2346 1840. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2482. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2698 2495. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001169 -0.000000276 0.000000097 2 9 -0.000000316 -0.000001803 -0.000000006 3 9 -0.000001114 0.000000810 -0.000000125 4 8 0.000000969 0.000000467 0.000000025 5 1 0.000001120 0.000000443 0.000000119 6 7 0.000000048 0.000001403 -0.000000030 7 7 0.000000694 0.000000949 -0.000000038 8 7 0.000000250 0.000001394 0.000000050 9 7 0.000000013 -0.000000021 -0.000000042 10 7 -0.000000797 -0.000001029 0.000000028 11 6 0.000000621 0.000000987 0.000000095 12 6 -0.000000192 0.000001461 -0.000000098 13 6 0.000000132 0.000001363 -0.000000023 14 6 0.000000170 0.000000599 -0.000000039 15 6 -0.000000224 0.000000107 -0.000000052 16 6 -0.000000071 -0.000000612 0.000000043 17 6 -0.000000358 -0.000001247 0.000000028 18 6 -0.000001215 -0.000000987 -0.000000090 19 6 -0.000001396 -0.000000271 -0.000000125 20 6 -0.000000951 0.000000081 0.000000008 21 6 0.000000030 0.000000378 0.000000102 22 6 0.000000375 0.000000146 0.000000022 23 6 0.000001181 -0.000000475 0.000000038 24 6 0.000000437 -0.000000315 0.000000071 25 6 0.000000205 -0.000000450 0.000000027 26 6 0.000000612 -0.000000694 0.000000017 27 6 0.000000402 -0.000000684 0.000000131 28 6 -0.000000330 -0.000000764 0.000000022 29 6 -0.000000841 -0.000000595 0.000000080 30 6 -0.000000498 -0.000000459 -0.000000015 31 6 -0.000000579 -0.000001008 -0.000000219 32 1 0.000000941 0.000000830 0.000000029 33 1 -0.000000683 0.000001781 -0.000000077 34 1 0.000000537 -0.000000729 0.000000028 35 1 -0.000001519 -0.000001412 -0.000000099 36 1 -0.000000367 0.000000794 -0.000000043 37 1 0.000001502 -0.000000805 0.000000145 38 1 0.000001179 -0.000000821 0.000000099 39 1 0.000000734 -0.000001053 0.000000073 40 1 -0.000001312 -0.000000482 -0.000000098 41 1 -0.000000844 -0.000000195 -0.000000098 42 1 -0.000000314 0.000001549 -0.000000048 43 1 0.000000601 0.000001645 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001803 RMS 0.000000701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000053 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 76 152 DE= 1.91D-11 DEPred=-9.97D-12 R=-1.92D+00 Trust test=-1.92D+00 RLast= 2.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00313 0.00385 0.00441 0.00775 0.00958 Eigenvalues --- 0.01340 0.01569 0.01658 0.01730 0.01819 Eigenvalues --- 0.01953 0.01975 0.02009 0.02039 0.02108 Eigenvalues --- 0.02136 0.02154 0.02172 0.02197 0.02205 Eigenvalues --- 0.02210 0.02235 0.02262 0.02324 0.02382 Eigenvalues --- 0.02488 0.02546 0.02592 0.02621 0.02975 Eigenvalues --- 0.03268 0.03961 0.04741 0.05275 0.05546 Eigenvalues --- 0.05801 0.06012 0.06541 0.06977 0.07481 Eigenvalues --- 0.07595 0.08082 0.09274 0.11034 0.12324 Eigenvalues --- 0.13197 0.15000 0.15752 0.15831 0.15909 Eigenvalues --- 0.15992 0.15999 0.16006 0.16018 0.16181 Eigenvalues --- 0.16519 0.17383 0.19103 0.20283 0.21230 Eigenvalues --- 0.22004 0.22580 0.22869 0.23077 0.23855 Eigenvalues --- 0.24071 0.24512 0.24837 0.24956 0.25006 Eigenvalues --- 0.25901 0.25957 0.26147 0.26913 0.28106 Eigenvalues --- 0.29410 0.29994 0.31054 0.31326 0.32742 Eigenvalues --- 0.33217 0.33540 0.34400 0.34747 0.34954 Eigenvalues --- 0.35075 0.35224 0.35292 0.35387 0.35420 Eigenvalues --- 0.35446 0.35512 0.35662 0.35856 0.36026 Eigenvalues --- 0.36109 0.36460 0.36851 0.40526 0.42390 Eigenvalues --- 0.42544 0.43562 0.44633 0.45857 0.46597 Eigenvalues --- 0.46903 0.47928 0.48227 0.49753 0.50331 Eigenvalues --- 0.50990 0.51814 0.52198 0.52922 0.54194 Eigenvalues --- 0.54355 0.57054 0.57882 0.58733 0.60491 Eigenvalues --- 0.64522 0.68160 1.28536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-4.65007628D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.12671377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29372 R2 3.24114 -0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 -0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 -0.00000 0.00000 -0.00000 -0.00000 2.95666 R22 2.78150 -0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80238 -0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 0.00000 0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 -0.00000 0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54469 0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 0.00000 0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 -0.00000 0.00000 0.00000 0.00000 2.79109 R33 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 0.00000 0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 -0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 -0.00000 0.00000 0.00000 0.00000 1.55291 A2 1.86619 0.00000 0.00000 -0.00000 -0.00000 1.86619 A3 1.79354 -0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 -0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 -0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A11 2.12358 0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 -0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90441 -0.00000 0.00000 -0.00000 -0.00000 1.90441 A18 1.95828 -0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 -0.00000 0.00000 0.00000 0.00000 1.97400 A22 2.01215 0.00000 0.00000 0.00000 0.00000 2.01215 A23 2.00480 0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11732 -0.00000 0.00000 0.00000 0.00000 2.11733 A25 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-2.01166 D59 -0.21402 0.00000 0.00000 0.00000 0.00000 -0.21402 D60 -2.55878 -0.00000 0.00000 -0.00000 -0.00000 -2.55878 D61 2.28536 0.00000 0.00000 0.00000 0.00000 2.28536 D62 -0.05940 -0.00000 0.00000 0.00000 0.00000 -0.05940 D63 3.13514 -0.00000 0.00000 -0.00000 -0.00000 3.13514 D64 -0.20060 -0.00000 0.00000 0.00000 0.00000 -0.20060 D65 -0.02372 0.00000 0.00000 0.00000 0.00000 -0.02372 D66 2.92372 0.00000 0.00000 0.00000 0.00000 2.92372 D67 -2.82753 0.00000 0.00000 0.00000 0.00000 -2.82753 D68 0.50822 0.00000 0.00000 0.00000 0.00000 0.50822 D69 0.50432 -0.00000 0.00000 -0.00000 -0.00000 0.50432 D70 -2.44311 -0.00000 0.00000 0.00000 0.00000 -2.44311 D71 -0.26954 0.00000 0.00000 0.00000 0.00000 -0.26954 D72 2.66466 0.00000 0.00000 -0.00000 -0.00000 2.66466 D73 2.75024 -0.00000 0.00000 -0.00000 -0.00000 2.75024 D74 -0.25929 0.00000 0.00000 -0.00000 -0.00000 -0.25929 D75 -0.08369 0.00000 0.00000 -0.00000 -0.00000 -0.08369 D76 3.04322 -0.00000 0.00000 -0.00001 -0.00001 3.04322 D77 1.24513 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0.00000 -0.00717 D96 3.13519 0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01127 -0.00000 0.00000 -0.00000 -0.00000 -0.01127 D101 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13370 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 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 0.000012 0.000004 NO Predicted change in Energy=-5.379628D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675914 5.266875 7.282226 2 9 0 -1.112104 8.030611 3.892156 3 9 0 3.895929 9.709996 3.958763 4 8 0 3.114741 5.646234 4.846711 5 1 0 3.306535 5.419902 3.914993 6 7 0 5.274130 7.430735 0.935010 7 7 0 4.410500 6.014527 2.459438 8 7 0 4.980446 7.078951 3.073802 9 7 0 2.050500 7.512684 8.466842 10 7 0 -0.484104 9.387355 15.401948 11 6 0 4.610255 6.276184 1.179778 12 6 0 5.484064 7.909608 2.148449 13 6 0 4.949450 7.185149 4.522157 14 6 0 3.544670 6.939810 5.041688 15 6 0 2.434304 8.036713 4.932839 16 6 0 1.071786 7.565205 4.585890 17 6 0 0.122049 8.444059 4.215637 18 6 0 0.362442 9.864351 4.399253 19 6 0 1.650029 10.255204 4.347579 20 6 0 2.671527 9.404775 4.441674 21 6 0 3.085476 7.562566 6.293818 22 6 0 2.306281 6.890303 7.353244 23 6 0 1.026362 5.483225 8.854796 24 6 0 1.324860 6.728202 9.334689 25 6 0 0.937746 7.281969 10.646727 26 6 0 0.400424 6.469917 11.652761 27 6 0 0.031012 7.006634 12.875499 28 6 0 0.201141 8.375240 13.112450 29 6 0 0.743909 9.195426 12.117805 30 6 0 1.107981 8.648383 10.897408 31 6 0 -0.177871 8.935533 14.378882 32 1 0 4.264355 5.609177 0.403792 33 1 0 5.980269 8.834808 2.399928 34 1 0 0.846357 6.508846 4.649396 35 1 0 -0.458764 10.489145 4.744662 36 1 0 3.720681 8.340022 6.705881 37 1 0 0.459336 4.694696 9.327247 38 1 0 0.277634 5.404635 11.490619 39 1 0 -0.382967 6.371190 13.650082 40 1 0 0.876360 10.255202 12.304028 41 1 0 1.529247 9.276679 10.121818 42 1 0 5.323215 8.167801 4.797235 43 1 0 5.598892 6.417469 4.951403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186893 0.000000 3 F 5.976219 5.282534 0.000000 4 O 2.854097 4.945974 4.232360 0.000000 5 H 3.744409 5.132319 4.330613 0.977809 0.000000 6 N 7.610295 7.063183 4.029584 4.811321 4.098192 7 N 5.594303 6.051151 4.021101 2.741113 1.921186 8 N 5.649282 6.220493 2.980224 2.945631 2.502404 9 N 2.566571 5.585523 5.343834 4.209702 5.164948 10 N 9.358094 11.606483 12.257050 11.762683 12.730270 11 C 6.846089 6.571180 4.474828 4.009962 3.148699 12 C 6.916770 6.823825 3.006793 4.244664 3.749793 13 C 4.691886 6.152573 2.793238 2.416558 2.486748 14 C 3.363179 4.919026 2.995003 1.377024 1.906901 15 C 3.710361 3.695953 2.425912 2.486927 2.940153 16 C 3.594095 2.338214 3.601278 2.814986 3.169627 17 C 4.681129 1.341161 3.988829 4.145153 4.401917 18 C 5.583326 2.407081 3.564181 5.056469 5.353067 19 C 5.787595 3.575696 2.343607 4.861802 5.129453 20 C 5.116854 4.062777 1.351119 3.806195 4.069378 21 C 2.869497 4.858676 3.274259 2.401521 3.209157 22 C 1.742964 4.996478 4.690432 2.912735 3.870938 23 C 1.715139 5.974111 7.076097 4.522460 5.441034 24 C 2.543879 6.103788 6.663488 4.951392 5.917077 25 C 3.990659 7.098351 7.705519 6.407427 7.375276 26 C 4.709114 8.059187 9.050650 7.373485 8.331931 27 C 6.084174 9.113490 10.087315 8.707555 9.671476 28 C 6.769668 9.319722 9.961075 9.179270 10.147449 29 C 6.299601 8.512514 8.761848 8.431277 9.386574 30 C 4.982638 7.374549 7.552779 7.046341 8.000678 31 C 8.201103 10.567076 11.214924 10.607689 11.575566 32 H 7.357313 6.851156 5.439694 4.589391 3.644417 33 H 7.422563 7.292135 2.745978 4.936091 4.594111 34 H 3.026954 2.593213 4.474844 2.434872 2.788839 35 H 6.186129 2.682910 4.493112 6.019480 6.368913 36 H 3.735970 5.600767 3.074768 3.328689 4.060502 37 H 2.447358 6.567950 8.110735 5.294507 6.158325 38 H 4.436748 8.158662 9.399843 7.228351 8.158712 39 H 6.782927 9.924840 11.107576 9.500467 10.454154 40 H 7.123285 8.925379 8.891484 9.047901 9.983075 41 H 4.915620 6.880269 6.616055 6.597020 7.520516 42 H 5.281416 6.500102 2.262421 3.352329 3.520838 43 H 4.705992 6.982958 3.837467 2.603223 2.706323 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193106 6.625932 6.152852 0.000000 10 N 15.693244 14.242250 13.681127 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821929 15.424072 12 C 1.321297 2.200134 1.341604 7.202013 14.610202 13 C 3.610174 2.432208 1.452575 4.906294 12.358927 14 C 4.482950 2.876426 2.439957 3.780530 11.382288 15 C 4.941099 3.756634 3.294870 3.593200 10.951876 16 C 5.568366 4.251284 4.219062 4.002803 11.078273 17 C 6.191388 5.232368 5.174102 4.760160 11.242365 18 C 6.484453 5.913611 5.553488 4.992510 11.045518 19 C 5.723404 5.400798 4.775225 4.964889 11.291889 20 C 4.792396 4.295005 3.551287 4.490842 11.405522 21 C 5.790026 4.342186 3.767399 2.407425 9.951372 22 C 7.091821 5.398523 5.049789 1.301108 8.877114 23 C 9.195615 7.255017 7.183385 2.306094 7.771032 24 C 9.308324 7.569649 7.258447 1.376635 6.866955 25 C 10.636907 8.983213 8.586841 2.458323 5.391330 26 C 11.812974 10.040183 9.744027 3.736334 4.832209 27 C 13.047813 11.342774 10.980683 4.875518 3.509433 28 C 13.225633 11.695227 11.193596 5.074033 2.595330 29 C 12.193931 10.809536 10.208904 4.227096 3.511473 30 C 10.866868 9.436268 8.869493 2.843555 4.834428 31 C 14.585144 13.101853 12.564234 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575387 16.179221 33 H 2.148496 3.228266 2.129973 7.348370 14.530862 34 H 5.852497 4.212289 4.460741 4.126808 11.210411 35 H 7.532157 6.996727 6.633717 5.386126 10.714118 36 H 6.045077 4.890404 4.045900 2.564171 9.715900 37 H 10.054740 8.032462 8.076552 3.348605 7.733895 38 H 11.852887 9.950617 9.785836 4.090251 5.633898 39 H 13.957021 12.179287 11.879597 5.838729 3.489486 40 H 12.512895 11.286692 10.589106 4.860453 3.493012 41 H 10.091040 8.812225 8.149559 2.474334 5.652045 42 H 3.932233 3.306802 2.067198 4.960429 12.152045 43 H 4.154947 2.790076 2.084567 5.113599 12.451384 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060815 3.615603 1.517732 0.000000 15 C 4.681847 4.131588 2.686965 1.564595 0.000000 16 C 5.077789 5.052517 3.896766 2.591144 1.482953 17 C 5.836105 5.771491 4.998262 3.828768 2.454961 18 C 6.425253 5.926056 5.313556 4.369467 2.813820 19 C 5.884768 5.003780 4.510199 3.881146 2.424731 20 C 4.917999 3.924890 3.181533 2.682992 1.472790 21 C 5.489365 4.801848 2.599158 1.471908 1.581488 22 C 6.617939 6.182813 3.884370 2.622851 2.681233 23 C 8.507583 8.410323 6.087604 4.796176 4.887161 24 C 8.803449 8.386701 6.042096 4.837582 4.724336 25 C 10.204021 9.658347 7.322124 6.191089 5.954648 26 C 11.289091 10.874192 8.488268 7.335759 7.193669 27 C 12.581451 12.067342 9.695423 8.585968 8.361981 28 C 12.893215 12.179303 9.887158 8.853070 8.485733 29 C 11.962903 11.113526 8.911883 7.937475 7.471532 30 C 10.598376 9.810207 7.585628 6.568571 6.140794 31 C 14.290369 13.516416 11.247590 10.248093 9.841700 32 H 1.080138 3.134247 4.462508 4.878382 5.454749 33 H 3.148375 1.079562 2.878858 4.062272 4.430176 34 H 5.124384 5.452082 4.160403 2.760529 2.221777 35 H 7.493490 6.979365 6.341505 5.358497 3.797325 36 H 5.965617 4.905605 2.759031 2.181997 2.211434 37 H 9.279681 9.333739 7.032238 5.738104 5.863480 38 H 11.218050 10.984441 8.576454 7.390467 7.388068 39 H 13.433160 13.002936 10.602651 9.479141 9.311354 40 H 12.390460 11.395987 9.304450 8.417439 7.853872 41 H 9.922482 9.004669 6.886834 5.943955 5.411298 42 H 4.143975 2.666197 1.086726 2.175073 2.895062 43 H 3.901605 3.177454 1.093324 2.121513 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761748 2.373263 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332495 0.000000 21 C 2.640450 3.725288 4.037636 3.619206 2.644905 22 C 3.104468 4.126695 4.620556 4.559304 3.864352 23 C 4.749764 5.577285 6.283862 6.593614 6.128684 24 C 4.828635 5.531330 5.926231 6.116923 5.737522 25 C 6.068932 6.585950 6.784586 7.001910 6.783434 26 C 7.182691 7.699710 8.008558 8.321995 8.109937 27 C 8.373341 8.778821 8.951153 9.268217 9.157118 28 C 8.609089 8.897431 8.841000 9.080557 9.074421 29 C 7.713292 7.962131 7.756870 7.894340 7.917230 30 C 6.403893 6.757209 6.652851 6.765793 6.685305 31 C 9.967053 10.179541 10.037313 10.281527 10.348302 32 H 5.613242 6.302810 7.021049 6.631268 5.766121 33 H 5.521189 6.145586 6.051217 4.955991 3.929549 34 H 1.082010 2.111355 3.399435 3.843460 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480136 4.377475 4.349929 3.676562 2.713127 37 H 5.576324 6.348232 7.142818 7.558710 7.137749 38 H 7.278326 7.885916 8.377574 8.742684 8.451004 39 H 9.257514 9.672672 9.916434 10.283735 10.165006 40 H 8.175814 8.322938 7.931100 7.993976 8.109406 41 H 5.812479 6.128330 5.869799 5.857810 5.795278 42 H 4.299121 5.240869 5.257941 4.248734 2.947538 43 H 4.684612 5.885935 6.293352 5.539525 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540541 1.475791 0.000000 26 C 6.092755 4.721743 3.032156 2.508934 1.400089 27 C 7.277180 5.973750 4.413338 3.780066 2.421859 28 C 7.448059 6.309129 5.212712 4.271646 2.796001 29 C 6.485985 5.518663 4.950500 3.764364 2.421355 30 C 5.126649 4.133747 3.767910 2.485200 1.399609 31 C 8.826253 7.727455 6.624510 5.707398 4.231767 32 H 6.316477 7.332818 9.050963 9.468568 10.898728 33 H 5.016054 6.466423 8.799978 8.614031 9.790201 34 H 2.971213 3.096399 4.332400 4.714770 6.047648 35 H 4.850401 5.234677 6.645151 6.196318 6.860801 36 H 1.085227 2.126333 4.476436 3.904940 4.939075 37 H 4.931834 3.482612 1.080050 2.210053 2.943448 38 H 6.288672 4.841538 2.741229 2.737982 2.161548 39 H 8.219739 6.866710 5.076363 4.654755 3.404988 40 H 6.946446 6.154468 5.889946 4.632262 3.404487 41 H 4.473658 3.736787 4.030946 2.675085 2.145756 42 H 2.759265 4.155367 6.491047 6.216734 7.364346 43 H 3.070926 4.102889 6.084186 6.130017 7.410152 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722436 32 H 11.925189 13.244529 13.626108 12.746483 11.371695 33 H 11.060845 12.184969 12.180626 11.044757 9.796995 34 H 7.017656 8.281386 8.690398 7.937591 6.609366 35 H 8.038297 8.858797 8.655862 7.581779 6.610551 36 H 6.244439 7.311345 7.309756 6.235529 4.948756 37 H 2.926243 4.256596 5.285909 5.303279 4.303230 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405000 3.871143 40 H 3.870277 3.405054 2.154930 1.084134 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609002 9.726976 9.768392 8.695793 7.430428 43 H 8.481452 9.702562 9.978541 9.090943 7.778190 31 32 33 34 35 31 C 0.000000 32 H 15.036660 0.000000 33 H 13.469527 4.163366 0.000000 34 H 10.079720 5.524243 6.068546 0.000000 35 H 9.762726 8.060092 7.049521 4.189892 0.000000 36 H 8.627183 6.889805 4.887922 3.980461 5.092432 37 H 6.626443 9.743844 9.777984 5.032218 7.444370 38 H 4.584407 11.783612 11.266179 6.953061 8.479532 39 H 2.673774 14.058537 13.157741 9.085293 9.811718 40 H 2.675435 13.216644 11.232034 8.522293 7.679928 41 H 4.599264 10.741108 8.923812 6.170465 5.859698 42 H 11.075166 5.193273 2.573655 4.776636 6.230785 43 H 11.339709 4.807815 3.535393 4.762998 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549444 0.000000 38 H 6.585195 2.284121 0.000000 39 H 8.302900 4.712432 2.456401 0.000000 40 H 6.564855 6.320947 4.954605 4.299223 0.000000 41 H 4.165133 4.771857 4.293353 4.954501 2.479074 42 H 2.498140 7.499386 8.825779 10.684626 8.971270 43 H 3.209686 6.966419 8.491347 10.557074 9.544192 41 42 43 41 H 0.000000 42 H 6.631364 0.000000 43 H 7.174280 1.778603 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): 0.3240867 0.0641933 0.0618320 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 2862.2125866402 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 = 2862.1784944326 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000016 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3453 2676. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2482 2429. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001177 -0.000000317 0.000000075 2 9 -0.000000280 -0.000001789 0.000000069 3 9 -0.000001074 0.000000852 -0.000000119 4 8 0.000000947 0.000000423 0.000000056 5 1 0.000001099 0.000000426 0.000000093 6 7 -0.000000203 0.000001558 -0.000000080 7 7 0.000000913 0.000000914 0.000000002 8 7 0.000000188 0.000001394 0.000000024 9 7 0.000000039 -0.000000037 0.000000091 10 7 -0.000000892 -0.000001009 -0.000000122 11 6 0.000000617 0.000000949 0.000000098 12 6 -0.000000106 0.000001394 -0.000000005 13 6 0.000000194 0.000001319 -0.000000035 14 6 0.000000242 0.000000693 -0.000000087 15 6 -0.000000232 0.000000065 -0.000000161 16 6 -0.000000014 -0.000000646 0.000000019 17 6 -0.000000465 -0.000001111 -0.000000006 18 6 -0.000001195 -0.000001109 0.000000003 19 6 -0.000001307 -0.000000157 -0.000000096 20 6 -0.000001129 0.000000042 -0.000000086 21 6 0.000000025 0.000000337 0.000000060 22 6 0.000000399 0.000000113 0.000000056 23 6 0.000001180 -0.000000455 0.000000044 24 6 0.000000457 -0.000000289 0.000000050 25 6 0.000000251 -0.000000461 0.000000025 26 6 0.000000659 -0.000000701 -0.000000037 27 6 0.000000308 -0.000000953 0.000000016 28 6 -0.000000341 -0.000000789 -0.000000114 29 6 -0.000000699 -0.000000469 -0.000000114 30 6 -0.000000440 -0.000000515 -0.000000059 31 6 -0.000000625 -0.000000854 0.000000309 32 1 0.000000924 0.000000830 0.000000026 33 1 -0.000000704 0.000001807 -0.000000083 34 1 0.000000531 -0.000000772 0.000000068 35 1 -0.000001504 -0.000001430 -0.000000072 36 1 -0.000000383 0.000000837 -0.000000054 37 1 0.000001487 -0.000000780 0.000000114 38 1 0.000001135 -0.000000788 0.000000099 39 1 0.000000632 -0.000001047 0.000000095 40 1 -0.000001296 -0.000000432 -0.000000059 41 1 -0.000000795 -0.000000211 -0.000000050 42 1 -0.000000319 0.000001519 -0.000000044 43 1 0.000000600 0.000001647 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001807 RMS 0.000000702 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 0.000000095 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 76 153 DE= 9.09D-13 DEPred=-5.38D-12 R=-1.69D-01 Trust test=-1.69D-01 RLast= 2.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00265 0.00345 0.00451 0.00754 0.00932 Eigenvalues --- 0.01322 0.01569 0.01642 0.01724 0.01820 Eigenvalues --- 0.01947 0.01978 0.01991 0.02040 0.02105 Eigenvalues --- 0.02137 0.02154 0.02172 0.02200 0.02207 Eigenvalues --- 0.02213 0.02235 0.02257 0.02325 0.02382 Eigenvalues --- 0.02493 0.02549 0.02594 0.02619 0.03010 Eigenvalues --- 0.03095 0.03841 0.04808 0.05325 0.05534 Eigenvalues --- 0.05800 0.05998 0.06527 0.06987 0.07492 Eigenvalues --- 0.07610 0.08081 0.09275 0.11105 0.12292 Eigenvalues --- 0.13212 0.15044 0.15763 0.15836 0.15908 Eigenvalues --- 0.15991 0.15999 0.16006 0.16019 0.16185 Eigenvalues --- 0.16549 0.17376 0.19292 0.20370 0.21245 Eigenvalues --- 0.22003 0.22580 0.22869 0.23073 0.23857 Eigenvalues --- 0.24071 0.24517 0.24865 0.25001 0.25035 Eigenvalues --- 0.25901 0.25987 0.26200 0.26911 0.28099 Eigenvalues --- 0.29507 0.30007 0.31094 0.31338 0.32788 Eigenvalues --- 0.33245 0.33555 0.34400 0.34754 0.34957 Eigenvalues --- 0.35086 0.35227 0.35298 0.35403 0.35420 Eigenvalues --- 0.35456 0.35516 0.35672 0.35856 0.36028 Eigenvalues --- 0.36133 0.36478 0.36939 0.40501 0.42364 Eigenvalues --- 0.42544 0.43640 0.44704 0.45856 0.46597 Eigenvalues --- 0.47135 0.47935 0.48228 0.49852 0.50337 Eigenvalues --- 0.51014 0.52024 0.52354 0.52929 0.54257 Eigenvalues --- 0.54591 0.57081 0.57905 0.58740 0.60561 Eigenvalues --- 0.64521 0.68301 1.28535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-2.26722804D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.64597568D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29373 R2 3.24114 -0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 -0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 -0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 0.00000 0.00000 -0.00000 -0.00000 2.95666 R22 2.78150 0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 -0.00000 0.00000 -0.00000 -0.00000 2.80237 R24 2.78317 0.00000 0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 -0.00000 0.00000 0.00001 0.00001 2.98858 R26 2.54340 -0.00000 0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 -0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54470 R30 2.05629 -0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 -0.00000 0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 -0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 -0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86619 0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 -0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 -0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A11 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 -0.00000 0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90441 0.00000 0.00000 -0.00000 -0.00000 1.90440 A18 1.95828 -0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A20 1.90840 -0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 0.00000 0.00000 0.00000 0.00000 1.97400 A22 2.01215 -0.00000 0.00000 0.00000 0.00000 2.01215 A23 2.00480 -0.00000 0.00000 -0.00000 -0.00000 2.00480 A24 2.11733 0.00000 0.00000 0.00000 0.00000 2.11733 A25 2.10779 0.00000 0.00000 -0.00000 -0.00000 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D96 3.13519 0.00000 0.00000 0.00000 0.00000 3.13520 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 0.00000 0.00000 0.00001 0.00001 3.12397 D100 -0.01127 0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13370 0.00000 0.00000 0.00000 0.00000 3.13371 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-5.961993D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.676000 5.266840 7.282247 2 9 0 -1.112113 8.030628 3.892284 3 9 0 3.895930 9.710003 3.958774 4 8 0 3.114757 5.646228 4.846699 5 1 0 3.306554 5.419890 3.914983 6 7 0 5.274052 7.430755 0.934972 7 7 0 4.410506 6.014511 2.459415 8 7 0 4.980436 7.078950 3.073770 9 7 0 2.050542 7.512667 8.466844 10 7 0 -0.484229 9.387406 15.401873 11 6 0 4.610219 6.276181 1.179751 12 6 0 5.484006 7.909626 2.148408 13 6 0 4.949464 7.185141 4.522126 14 6 0 3.544692 6.939801 5.041679 15 6 0 2.434326 8.036708 4.932859 16 6 0 1.071797 7.565207 4.585943 17 6 0 0.122052 8.444068 4.215730 18 6 0 0.362456 9.864357 4.399355 19 6 0 1.650042 10.255212 4.347650 20 6 0 2.671538 9.404775 4.441707 21 6 0 3.085526 7.562546 6.293823 22 6 0 2.306341 6.890279 7.353255 23 6 0 1.026433 5.483197 8.854809 24 6 0 1.324904 6.728184 9.334693 25 6 0 0.937762 7.281963 10.646717 26 6 0 0.400386 6.469927 11.652735 27 6 0 0.030941 7.006658 12.875458 28 6 0 0.201089 8.375262 13.112409 29 6 0 0.743911 9.195431 12.117780 30 6 0 1.108016 8.648373 10.897398 31 6 0 -0.177962 8.935569 14.378824 32 1 0 4.264318 5.609169 0.403770 33 1 0 5.980190 8.834840 2.399879 34 1 0 0.846368 6.508847 4.649446 35 1 0 -0.458741 10.489149 4.744791 36 1 0 3.720737 8.340000 6.705880 37 1 0 0.459416 4.694662 9.327263 38 1 0 0.277575 5.404647 11.490594 39 1 0 -0.383082 6.371227 13.650029 40 1 0 0.876376 10.255206 12.304001 41 1 0 1.529321 9.276658 10.121819 42 1 0 5.323235 8.167791 4.797203 43 1 0 5.598912 6.417457 4.951354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186901 0.000000 3 F 5.976224 5.282538 0.000000 4 O 2.854094 4.945978 4.232364 0.000000 5 H 3.744409 5.132357 4.330629 0.977809 0.000000 6 N 7.610283 7.063189 4.029586 4.811310 4.098181 7 N 5.594304 6.051212 4.021135 2.741117 1.921187 8 N 5.649276 6.220515 2.980239 2.945629 2.502399 9 N 2.566571 5.585451 5.343822 4.209703 5.164951 10 N 9.358097 11.606279 12.257013 11.762687 12.730273 11 C 6.846084 6.571225 4.474853 4.009957 3.148693 12 C 6.916757 6.823820 3.006786 4.244654 3.749782 13 C 4.691878 6.152582 2.793246 2.416558 2.486742 14 C 3.363176 4.919028 2.995006 1.377024 1.906904 15 C 3.710370 3.695952 2.425911 2.486927 2.940168 16 C 3.594107 2.338214 3.601280 2.814988 3.169654 17 C 4.681138 1.341161 3.988831 4.145155 4.401949 18 C 5.583334 2.407080 3.564180 5.056470 5.353094 19 C 5.787606 3.575700 2.343607 4.861808 5.129481 20 C 5.116861 4.062777 1.351120 3.806197 4.069397 21 C 2.869496 4.858668 3.274260 2.401520 3.209160 22 C 1.742965 4.996453 4.690430 2.912734 3.870941 23 C 1.715138 5.974064 7.076091 4.522458 5.441033 24 C 2.543880 6.103706 6.663476 4.951393 5.917079 25 C 3.990661 7.098229 7.705499 6.407429 7.375278 26 C 4.709116 8.059035 9.050633 7.373494 8.331939 27 C 6.084176 9.113315 10.087292 8.707564 9.671483 28 C 6.769670 9.319548 9.961045 9.179273 10.147452 29 C 6.299603 8.512366 8.761814 8.431273 9.386572 30 C 4.982639 7.374429 7.552749 7.046336 8.000674 31 C 8.201106 10.566885 11.214891 10.607693 11.575570 32 H 7.357311 6.851219 5.439724 4.589388 3.644414 33 H 7.422546 7.292104 2.745943 4.936079 4.594099 34 H 3.026964 2.593214 4.474846 2.434873 2.788867 35 H 6.186138 2.682906 4.493111 6.019481 6.368941 36 H 3.735968 5.600756 3.074767 3.328689 4.060504 37 H 2.447357 6.567905 8.110730 5.294504 6.158322 38 H 4.436752 8.158512 9.399834 7.228368 8.158727 39 H 6.782929 9.924650 11.107555 9.500479 10.454165 40 H 7.123286 8.925235 8.891443 9.047894 9.983069 41 H 4.915620 6.880179 6.616022 6.597008 7.520507 42 H 5.281409 6.500107 2.262428 3.352329 3.520834 43 H 4.705977 6.982966 3.837476 2.603224 2.706309 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193096 6.625942 6.152857 0.000000 10 N 15.693231 14.242263 13.681143 7.618027 0.000000 11 C 1.354117 1.321324 2.090169 7.821929 15.424068 12 C 1.321297 2.200134 1.341603 7.202006 14.610202 13 C 3.610174 2.432206 1.452574 4.906305 12.358960 14 C 4.482941 2.876435 2.439957 3.780532 11.382293 15 C 4.941085 3.756660 3.294873 3.593182 10.951831 16 C 5.568358 4.251324 4.219072 4.002760 11.078175 17 C 6.191387 5.232421 5.174120 4.760100 11.242209 18 C 6.484454 5.913661 5.553504 4.992449 11.045350 19 C 5.723406 5.400846 4.775242 4.964848 11.291769 20 C 4.792392 4.295042 3.551299 4.490817 11.405455 21 C 5.790018 4.342197 3.767399 2.407426 9.951373 22 C 7.091810 5.398532 5.049789 1.301108 8.877116 23 C 9.195601 7.255020 7.183383 2.306093 7.771036 24 C 9.308312 7.569657 7.258451 1.376635 6.866957 25 C 10.636895 8.983223 8.586848 2.458322 5.391332 26 C 11.812970 10.040199 9.744045 3.736338 4.832211 27 C 13.047807 11.342791 10.980702 4.875522 3.509435 28 C 13.225620 11.695239 11.193608 5.074034 2.595331 29 C 12.193910 10.809541 10.208906 4.227093 3.511474 30 C 10.866848 9.436272 8.869492 2.843550 4.834429 31 C 14.585131 13.101867 12.564249 6.476294 1.159563 32 H 2.149398 2.100322 3.130811 8.575388 16.179211 33 H 2.148496 3.228267 2.129973 7.348357 14.530860 34 H 5.852487 4.212325 4.460750 4.126768 11.210320 35 H 7.532158 6.996777 6.633733 5.386058 10.713910 36 H 6.045072 4.890413 4.045901 2.564182 9.715920 37 H 10.054724 8.032462 8.076548 3.348604 7.733899 38 H 11.852892 9.950640 9.785863 4.090259 5.633899 39 H 13.957020 12.179309 11.879623 5.838733 3.489488 40 H 12.512869 11.286693 10.589102 4.860448 3.493012 41 H 10.091012 8.812222 8.149547 2.474323 5.652046 42 H 3.932235 3.306803 2.067199 4.960441 12.152083 43 H 4.154953 2.790060 2.084565 5.113618 12.451448 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480340 2.538730 0.000000 14 C 4.060816 3.615593 1.517732 0.000000 15 C 4.681857 4.131569 2.686966 1.564595 0.000000 16 C 5.077810 5.052503 3.896771 2.591145 1.482953 17 C 5.836141 5.771481 4.998268 3.828769 2.454960 18 C 6.425290 5.926045 5.313560 4.369466 2.813818 19 C 5.884804 5.003770 4.510207 3.881150 2.424733 20 C 4.918022 3.924878 3.181539 2.682994 1.472789 21 C 5.489368 4.801837 2.599157 1.471907 1.581491 22 C 6.617939 6.182803 3.884371 2.622851 2.681230 23 C 8.507577 8.410311 6.087605 4.796175 4.887154 24 C 8.803447 8.386693 6.042106 4.837583 4.724319 25 C 10.204018 9.658341 7.322141 6.191091 5.954621 26 C 11.289093 10.874197 8.488300 7.335769 7.193640 27 C 12.581453 12.067347 9.695457 8.585978 8.361946 28 C 12.893211 12.179300 9.887185 8.853074 8.485694 29 C 11.962894 11.113513 8.911897 7.937471 7.471495 30 C 10.598367 9.810192 7.585636 6.568566 6.140762 31 C 14.290365 13.516416 11.247622 10.248098 9.841659 32 H 1.080138 3.134247 4.462507 4.878385 5.454765 33 H 3.148375 1.079563 2.878860 4.062256 4.430141 34 H 5.124401 5.452069 4.160406 2.760529 2.221777 35 H 7.493528 6.979354 6.341509 5.358496 3.797325 36 H 5.965620 4.905598 2.759031 2.181998 2.211434 37 H 9.279673 9.333727 7.032237 5.738102 5.863474 38 H 11.218059 10.984456 8.576494 7.390485 7.388045 39 H 13.433164 13.002948 10.602694 9.479155 9.311319 40 H 12.390446 11.395967 9.304458 8.417431 7.853832 41 H 9.922468 9.004643 6.886827 5.943942 5.411267 42 H 4.143977 2.666198 1.086726 2.175073 2.895061 43 H 3.901598 3.177465 1.093325 2.121515 3.554845 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761753 2.373267 1.346595 0.000000 20 C 2.442127 2.733844 2.354754 1.332496 0.000000 21 C 2.640447 3.725282 4.037629 3.619206 2.644906 22 C 3.104454 4.126674 4.620536 4.559294 3.864345 23 C 4.749741 5.577250 6.283829 6.593596 6.128672 24 C 4.828591 5.531265 5.926166 6.116881 5.737497 25 C 6.068869 6.585853 6.784487 7.001842 6.783395 26 C 7.182616 7.699594 8.008440 8.321916 8.109894 27 C 8.373256 8.778686 8.951015 9.268123 9.157067 28 C 8.609004 8.897296 8.840857 9.080456 9.074364 29 C 7.713216 7.962012 7.756742 7.894246 7.917175 30 C 6.403829 6.757111 6.652746 6.765716 6.685259 31 C 9.966960 10.179393 10.037155 10.281415 10.348240 32 H 5.613274 6.302862 7.021101 6.631316 5.766152 33 H 5.521156 6.145551 6.051177 4.955951 3.929512 34 H 1.082010 2.111356 3.399436 3.843465 3.429402 35 H 3.304121 2.190795 1.088143 2.158567 3.326616 36 H 3.480132 4.377466 4.349916 3.676556 2.713124 37 H 5.576303 6.348199 7.142788 7.558694 7.137738 38 H 7.278255 7.885804 8.377463 8.742613 8.450969 39 H 9.257424 9.672529 9.916287 10.283636 10.164954 40 H 8.175739 8.322821 7.930971 7.993878 8.109347 41 H 5.812427 6.128254 5.869715 5.857744 5.795234 42 H 4.299123 5.240872 5.257941 4.248738 2.947542 43 H 4.684616 5.885940 6.293354 5.539531 4.213470 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888728 2.423368 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092760 4.721747 3.032155 2.508934 1.400089 27 C 7.277185 5.973753 4.413338 3.780067 2.421860 28 C 7.448060 6.309130 5.212714 4.271647 2.796002 29 C 6.485981 5.518661 4.950503 3.764364 2.421356 30 C 5.126643 4.133743 3.767913 2.485199 1.399609 31 C 8.826255 7.727457 6.624513 5.707400 4.231770 32 H 6.316484 7.332821 9.050958 9.468566 10.898724 33 H 5.016036 6.466406 8.799963 8.614019 9.790191 34 H 2.971209 3.096384 4.332374 4.714727 6.047588 35 H 4.850395 5.234656 6.645115 6.196244 6.860684 36 H 1.085227 2.126335 4.476438 3.904948 4.939088 37 H 4.931832 3.482610 1.080050 2.210053 2.943450 38 H 6.288683 4.841546 2.741226 2.737984 2.161548 39 H 8.219746 6.866715 5.076363 4.654756 3.404989 40 H 6.946437 6.154463 5.889950 4.632262 3.404487 41 H 4.473645 3.736778 4.030950 2.675084 2.145755 42 H 2.759264 4.155368 6.491049 6.216746 7.364365 43 H 3.070923 4.102891 6.084190 6.130037 7.410185 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411825 2.787121 2.409021 1.386065 0.000000 31 C 3.720945 2.454475 1.435768 2.455544 3.722438 32 H 11.925188 13.244526 13.626101 12.746473 11.371686 33 H 11.060849 12.184973 12.180621 11.044739 9.796973 34 H 7.017584 8.281305 8.690319 7.937521 6.609307 35 H 8.038155 8.858627 8.655687 7.581625 6.610427 36 H 6.244460 7.311367 7.309773 6.235537 4.948760 37 H 2.926239 4.256595 5.285913 5.303286 4.303236 38 H 1.084525 2.131928 3.385364 3.870513 3.400481 39 H 2.147730 1.084042 2.155561 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084135 2.148046 41 H 3.390565 3.870474 3.394163 2.146469 1.083403 42 H 8.609036 9.727014 9.768422 8.695809 7.430438 43 H 8.481506 9.702623 9.978593 9.090976 7.778212 31 32 33 34 35 31 C 0.000000 32 H 15.036652 0.000000 33 H 13.469525 4.163366 0.000000 34 H 10.079634 5.524271 6.068518 0.000000 35 H 9.762532 8.060146 7.049481 4.189893 0.000000 36 H 8.627202 6.889812 4.887907 3.980457 5.092420 37 H 6.626447 9.743836 9.777968 5.032194 7.444336 38 H 4.584408 11.783616 11.266194 6.952991 8.479397 39 H 2.673774 14.058536 13.157754 9.085207 9.811537 40 H 2.675436 13.216630 11.232008 8.522225 7.679774 41 H 4.599266 10.741097 8.923777 6.170419 5.859603 42 H 11.075202 5.193276 2.573657 4.776637 6.230786 43 H 11.339768 4.807806 3.535412 4.763001 7.301815 36 37 38 39 40 36 H 0.000000 37 H 5.549446 0.000000 38 H 6.585222 2.284107 0.000000 39 H 8.302927 4.712427 2.456400 0.000000 40 H 6.564858 6.320955 4.954605 4.299222 0.000000 41 H 4.165126 4.771865 4.293353 4.954500 2.479075 42 H 2.498140 7.499387 8.825822 10.684672 8.971280 43 H 3.209685 6.966421 8.491412 10.557146 9.544217 41 42 43 41 H 0.000000 42 H 6.631357 0.000000 43 H 7.174281 1.778604 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): 0.3240889 0.0641937 0.0618322 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 2862.2144395422 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 = 2862.1803473040 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000071 -0.000039 0.000029 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1786. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2137 1830. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1786. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3425 2688. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 4 cycles NFock= 4 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 0.000001341 0.000000037 0.000000088 2 9 -0.000000195 -0.000001736 -0.000000033 3 9 -0.000001130 0.000000501 -0.000000050 4 8 0.000001033 0.000000211 0.000000145 5 1 0.000000958 0.000000704 -0.000000082 6 7 0.000000512 0.000000891 0.000000273 7 7 0.000000480 0.000001014 0.000000291 8 7 0.000000307 0.000000909 -0.000000366 9 7 0.000000102 0.000000165 -0.000000108 10 7 -0.000000773 -0.000001103 0.000000082 11 6 0.000000521 0.000001432 -0.000000348 12 6 -0.000000614 0.000002086 -0.000000240 13 6 0.000000344 0.000001349 0.000000061 14 6 0.000000567 0.000000501 0.000000264 15 6 -0.000000485 -0.000000057 0.000000471 16 6 0.000000264 -0.000000841 -0.000000050 17 6 -0.000000571 -0.000001111 -0.000000056 18 6 -0.000001330 -0.000000699 -0.000000117 19 6 -0.000001641 -0.000001033 0.000000015 20 6 -0.000000473 0.000000615 -0.000000226 21 6 -0.000000035 0.000000842 -0.000000410 22 6 0.000000184 -0.000000033 -0.000000082 23 6 0.000000700 -0.000000738 0.000000447 24 6 0.000000564 -0.000000494 -0.000000052 25 6 0.000000072 -0.000000722 0.000000002 26 6 0.000000497 -0.000000857 0.000000420 27 6 0.000000363 -0.000001211 -0.000000152 28 6 -0.000000336 -0.000000656 0.000000235 29 6 -0.000000681 -0.000000519 -0.000000242 30 6 -0.000000537 0.000000175 0.000000136 31 6 -0.000000532 -0.000000906 -0.000000544 32 1 0.000000978 0.000000846 0.000000214 33 1 -0.000000717 0.000001650 -0.000000154 34 1 0.000000521 -0.000000597 0.000000061 35 1 -0.000001468 -0.000001477 -0.000000063 36 1 -0.000000346 0.000000587 -0.000000029 37 1 0.000001597 -0.000000708 0.000000110 38 1 0.000001227 -0.000000692 0.000000139 39 1 0.000000789 -0.000001046 0.000000017 40 1 -0.000001288 -0.000000500 -0.000000128 41 1 -0.000000873 -0.000000233 0.000000088 42 1 -0.000000326 0.000001567 -0.000000133 43 1 0.000000432 0.000001889 0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002086 RMS 0.000000732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000446 RMS 0.000000131 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 60 76 154 DE= 6.46D-11 DEPred=-5.96D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00307 0.00353 0.00403 0.00662 0.00917 Eigenvalues --- 0.01338 0.01568 0.01647 0.01731 0.01820 Eigenvalues --- 0.01948 0.01977 0.01994 0.02041 0.02107 Eigenvalues --- 0.02136 0.02153 0.02172 0.02198 0.02205 Eigenvalues --- 0.02212 0.02236 0.02259 0.02315 0.02382 Eigenvalues --- 0.02487 0.02547 0.02594 0.02621 0.03004 Eigenvalues --- 0.03221 0.03852 0.04785 0.05242 0.05527 Eigenvalues --- 0.05800 0.06012 0.06536 0.06997 0.07494 Eigenvalues --- 0.07608 0.08085 0.09273 0.11107 0.12334 Eigenvalues --- 0.13210 0.15037 0.15764 0.15843 0.15909 Eigenvalues --- 0.15991 0.15999 0.16006 0.16020 0.16186 Eigenvalues --- 0.16562 0.17380 0.19307 0.20349 0.21244 Eigenvalues --- 0.22005 0.22576 0.22869 0.23067 0.23856 Eigenvalues --- 0.24076 0.24514 0.24869 0.25000 0.25028 Eigenvalues --- 0.25899 0.26000 0.26142 0.26900 0.28110 Eigenvalues --- 0.29528 0.30004 0.31116 0.31335 0.32797 Eigenvalues --- 0.33227 0.33525 0.34401 0.34750 0.34956 Eigenvalues --- 0.35086 0.35226 0.35298 0.35401 0.35420 Eigenvalues --- 0.35456 0.35515 0.35665 0.35859 0.36031 Eigenvalues --- 0.36135 0.36481 0.36972 0.40547 0.42394 Eigenvalues --- 0.42543 0.43646 0.44683 0.45858 0.46597 Eigenvalues --- 0.47126 0.47936 0.48228 0.49860 0.50359 Eigenvalues --- 0.51012 0.52054 0.52487 0.52926 0.54257 Eigenvalues --- 0.54687 0.57096 0.57910 0.58737 0.60626 Eigenvalues --- 0.64509 0.68310 1.28537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-2.53614731D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.07404315D-03 Quartic linear search produced a step of -0.77739. Iteration 1 RMS(Cart)= 0.00004646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 -0.00000 -0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 -0.00000 -0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 -0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 -0.00000 0.00000 1.84779 R6 2.60220 -0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 -0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 -0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 -0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 -0.00000 0.00000 2.19126 R16 2.04117 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1.90881 A6 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 -0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 -0.00000 -0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 -0.00000 0.00000 -0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 -0.00000 -0.00000 -0.00000 2.12358 A12 1.92772 -0.00000 -0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 0.00000 -0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 -0.00000 -0.00000 -0.00000 -0.00000 1.88721 A17 1.90440 0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 -0.00000 -0.00000 0.00000 0.00000 1.87749 A20 1.90840 -0.00000 -0.00000 0.00000 -0.00000 1.90840 A21 1.97400 -0.00000 -0.00000 0.00000 0.00000 1.97400 A22 2.01215 0.00000 -0.00000 0.00000 0.00000 2.01215 A23 2.00480 0.00000 0.00000 -0.00000 0.00000 2.00480 A24 2.11733 -0.00000 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D112 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.770508D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675919 5.266873 7.282226 2 9 0 -1.112104 8.030603 3.892183 3 9 0 3.895928 9.709996 3.958766 4 8 0 3.114753 5.646228 4.846713 5 1 0 3.306538 5.419898 3.914992 6 7 0 5.274113 7.430748 0.935003 7 7 0 4.410493 6.014533 2.459431 8 7 0 4.980443 7.078955 3.073795 9 7 0 2.050519 7.512676 8.466846 10 7 0 -0.484137 9.387371 15.401929 11 6 0 4.610239 6.276196 1.179770 12 6 0 5.484056 7.909615 2.148442 13 6 0 4.949457 7.185147 4.522151 14 6 0 3.544679 6.939805 5.041688 15 6 0 2.434311 8.036706 4.932843 16 6 0 1.071791 7.565197 4.585900 17 6 0 0.122051 8.444051 4.215657 18 6 0 0.362444 9.864343 4.399276 19 6 0 1.650030 10.255199 4.347596 20 6 0 2.671528 9.404770 4.441681 21 6 0 3.085489 7.562560 6.293820 22 6 0 2.306296 6.890296 7.353247 23 6 0 1.026365 5.483225 8.854794 24 6 0 1.324871 6.728198 9.334691 25 6 0 0.937753 7.281968 10.646726 26 6 0 0.400417 6.469921 11.652756 27 6 0 0.030996 7.006641 12.875490 28 6 0 0.201131 8.375247 13.112441 29 6 0 0.743914 9.195428 12.117801 30 6 0 1.107995 8.648381 10.897407 31 6 0 -0.177892 8.935544 14.378868 32 1 0 4.264333 5.609192 0.403784 33 1 0 5.980263 8.834814 2.399921 34 1 0 0.846364 6.508838 4.649404 35 1 0 -0.458762 10.489134 4.744692 36 1 0 3.720692 8.340017 6.705881 37 1 0 0.459332 4.694699 9.327243 38 1 0 0.277620 5.404639 11.490614 39 1 0 -0.382996 6.371201 13.650070 40 1 0 0.876371 10.255204 12.304023 41 1 0 1.529271 9.276674 10.121820 42 1 0 5.323221 8.167800 4.797230 43 1 0 5.598903 6.417467 4.951389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186875 0.000000 3 F 5.976217 5.282535 0.000000 4 O 2.854098 4.945977 4.232363 0.000000 5 H 3.744409 5.132319 4.330616 0.977809 0.000000 6 N 7.610295 7.063179 4.029579 4.811322 4.098195 7 N 5.594304 6.051148 4.021098 2.741114 1.921188 8 N 5.649284 6.220492 2.980222 2.945632 2.502407 9 N 2.566571 5.585515 5.343831 4.209702 5.164947 10 N 9.358094 11.606438 12.257040 11.762684 12.730270 11 C 6.846089 6.571175 4.474824 4.009963 3.148702 12 C 6.916772 6.823826 3.006792 4.244666 3.749797 13 C 4.691891 6.152574 2.793239 2.416558 2.486750 14 C 3.363180 4.919028 2.995005 1.377024 1.906901 15 C 3.710355 3.695953 2.425912 2.486927 2.940151 16 C 3.594084 2.338214 3.601278 2.814988 3.169624 17 C 4.681113 1.341161 3.988829 4.145155 4.401916 18 C 5.583310 2.407080 3.564180 5.056471 5.353066 19 C 5.787584 3.575697 2.343607 4.861805 5.129455 20 C 5.116847 4.062777 1.351119 3.806197 4.069378 21 C 2.869497 4.858674 3.274259 2.401521 3.209156 22 C 1.742964 4.996472 4.690431 2.912735 3.870937 23 C 1.715139 5.974086 7.076092 4.522461 5.441033 24 C 2.543879 6.103769 6.663484 4.951392 5.917076 25 C 3.990660 7.098325 7.705512 6.407428 7.375275 26 C 4.709115 8.059153 9.050644 7.373487 8.331931 27 C 6.084174 9.113451 10.087308 8.707557 9.671476 28 C 6.769668 9.319685 9.961067 9.179271 10.147449 29 C 6.299601 8.512486 8.761839 8.431276 9.386572 30 C 4.982637 7.374528 7.552770 7.046340 8.000676 31 C 8.201104 10.567036 11.214915 10.607691 11.575566 32 H 7.357311 6.851148 5.439689 4.589392 3.644419 33 H 7.422565 7.292137 2.745977 4.936093 4.594115 34 H 3.026943 2.593213 4.474845 2.434874 2.788836 35 H 6.186110 2.682909 4.493112 6.019481 6.368912 36 H 3.735972 5.600763 3.074766 3.328689 4.060502 37 H 2.447358 6.567918 8.110730 5.294508 6.158324 38 H 4.436750 8.158626 9.399839 7.228354 8.158714 39 H 6.782928 9.924796 11.107569 9.500470 10.454156 40 H 7.123284 8.925354 8.891473 9.047900 9.983073 41 H 4.915619 6.880257 6.616046 6.597018 7.520513 42 H 5.281420 6.500103 2.262423 3.352328 3.520840 43 H 4.706003 6.982960 3.837469 2.603223 2.706326 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193103 6.625930 6.152851 0.000000 10 N 15.693239 14.242250 13.681129 7.618026 0.000000 11 C 1.354116 1.321324 2.090168 7.821926 15.424068 12 C 1.321297 2.200134 1.341604 7.202012 14.610202 13 C 3.610174 2.432208 1.452574 4.906296 12.358936 14 C 4.482949 2.876424 2.439956 3.780530 11.382290 15 C 4.941092 3.756627 3.294865 3.593200 10.951867 16 C 5.568360 4.251277 4.219058 4.002800 11.078254 17 C 6.191382 5.232363 5.174100 4.760153 11.242331 18 C 6.484448 5.913606 5.553486 4.992500 11.045477 19 C 5.723399 5.400794 4.775223 4.964882 11.291859 20 C 4.792390 4.294999 3.551283 4.490838 11.405506 21 C 5.790023 4.342183 3.767398 2.407425 9.951373 22 C 7.091818 5.398522 5.049789 1.301108 8.877115 23 C 9.195613 7.255018 7.183387 2.306094 7.771032 24 C 9.308321 7.569649 7.258447 1.376635 6.866956 25 C 10.636904 8.983213 8.586841 2.458322 5.391331 26 C 11.812973 10.040185 9.744031 3.736335 4.832210 27 C 13.047811 11.342776 10.980687 4.875519 3.509434 28 C 13.225628 11.695227 11.193598 5.074034 2.595330 29 C 12.193923 10.809533 10.208902 4.227096 3.511474 30 C 10.866861 9.436265 8.869491 2.843555 4.834429 31 C 14.585139 13.101853 12.564236 6.476293 1.159563 32 H 2.149399 2.100321 3.130811 8.575383 16.179214 33 H 2.148496 3.228266 2.129973 7.348368 14.530863 34 H 5.852491 4.212283 4.460739 4.126808 11.210395 35 H 7.532152 6.996721 6.633715 5.386114 10.714066 36 H 6.045074 4.890403 4.045899 2.564171 9.715904 37 H 10.054739 8.032464 8.076555 3.348605 7.733894 38 H 11.852889 9.950621 9.785843 4.090252 5.633899 39 H 13.957021 12.179291 11.879604 5.838729 3.489487 40 H 12.512886 11.286687 10.589102 4.860453 3.493012 41 H 10.091030 8.812219 8.149553 2.474333 5.652045 42 H 3.932233 3.306801 2.067198 4.960428 12.152053 43 H 4.154947 2.790077 2.084567 5.113604 12.451404 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060814 3.615603 1.517732 0.000000 15 C 4.681839 4.131584 2.686965 1.564595 0.000000 16 C 5.077781 5.052515 3.896767 2.591145 1.482953 17 C 5.836098 5.771490 4.998262 3.828769 2.454961 18 C 6.425246 5.926055 5.313556 4.369466 2.813820 19 C 5.884763 5.003779 4.510200 3.881147 2.424731 20 C 4.917991 3.924888 3.181533 2.682993 1.472790 21 C 5.489362 4.801846 2.599159 1.471908 1.581489 22 C 6.617937 6.182812 3.884371 2.622852 2.681232 23 C 8.507582 8.410324 6.087609 4.796177 4.887155 24 C 8.803447 8.386700 6.042099 4.837582 4.724332 25 C 10.204018 9.658346 7.322128 6.191090 5.954643 26 C 11.289091 10.874194 8.488277 7.335761 7.193662 27 C 12.581450 12.067344 9.695432 8.585971 8.361974 28 C 12.893211 12.179302 9.887165 8.853071 8.485726 29 C 11.962897 11.113522 8.911886 7.937474 7.471526 30 C 10.598370 9.810203 7.585630 6.568570 6.140789 31 C 14.290365 13.516416 11.247598 10.248095 9.841692 32 H 1.080138 3.134247 4.462508 4.878380 5.454739 33 H 3.148375 1.079562 2.878857 4.062272 4.430174 34 H 5.124377 5.452080 4.160403 2.760530 2.221777 35 H 7.493483 6.979364 6.341504 5.358496 3.797324 36 H 5.965614 4.905604 2.759033 2.181997 2.211434 37 H 9.279681 9.333741 7.032244 5.738105 5.863472 38 H 11.218052 10.984446 8.576464 7.390470 7.388062 39 H 13.433160 13.002940 10.602663 9.479144 9.311346 40 H 12.390451 11.395981 9.304451 8.417437 7.853866 41 H 9.922474 9.004662 6.886831 5.943952 5.411294 42 H 4.143975 2.666197 1.086726 2.175073 2.895061 43 H 3.901606 3.177453 1.093325 2.121515 3.554845 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761750 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640450 3.725286 4.037633 3.619204 2.644904 22 C 3.104466 4.126689 4.620548 4.559299 3.864349 23 C 4.749751 5.577264 6.283839 6.593598 6.128674 24 C 4.828626 5.531314 5.926212 6.116909 5.737514 25 C 6.068921 6.585929 6.784561 7.001891 6.783425 26 C 7.182675 7.699683 8.008527 8.321973 8.109925 27 C 8.373323 8.778790 8.951118 9.268192 9.157105 28 C 8.609073 8.897402 8.840966 9.080531 9.074408 29 C 7.713280 7.962108 7.756842 7.894317 7.917218 30 C 6.403883 6.757191 6.652828 6.765774 6.685295 31 C 9.967035 10.179509 10.037275 10.281499 10.348288 32 H 5.613232 6.302801 7.021040 6.631261 5.766112 33 H 5.521188 6.145587 6.051218 4.955991 3.929549 34 H 1.082010 2.111355 3.399435 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377472 4.349923 3.676558 2.713124 37 H 5.576307 6.348206 7.142791 7.558691 7.137737 38 H 7.278310 7.885888 8.377543 8.742663 8.450994 39 H 9.257494 9.672638 9.916395 10.283708 10.164993 40 H 8.175803 8.322917 7.931073 7.993953 8.109393 41 H 5.812474 6.128319 5.869783 5.857795 5.795269 42 H 4.299121 5.240869 5.257940 4.248734 2.947538 43 H 4.684613 5.885937 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540541 1.475790 0.000000 26 C 6.092756 4.721744 3.032156 2.508934 1.400089 27 C 7.277181 5.973750 4.413338 3.780066 2.421859 28 C 7.448059 6.309130 5.212712 4.271646 2.796001 29 C 6.485984 5.518663 4.950499 3.764364 2.421356 30 C 5.126647 4.133746 3.767910 2.485200 1.399609 31 C 8.826254 7.727456 6.624510 5.707398 4.231768 32 H 6.316474 7.332815 9.050960 9.468564 10.898724 33 H 5.016053 6.466422 8.799979 8.614031 9.790200 34 H 2.971214 3.096398 4.332388 4.714764 6.047640 35 H 4.850397 5.234667 6.645124 6.196295 6.860770 36 H 1.085227 2.126333 4.476437 3.904941 4.939076 37 H 4.931834 3.482611 1.080050 2.210053 2.943448 38 H 6.288674 4.841539 2.741229 2.737982 2.161548 39 H 8.219740 6.866711 5.076363 4.654756 3.404988 40 H 6.946444 6.154468 5.889946 4.632262 3.404487 41 H 4.473655 3.736785 4.030946 2.675085 2.145756 42 H 2.759264 4.155367 6.491051 6.216736 7.364348 43 H 3.070929 4.102895 6.084199 6.130027 7.410164 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925187 13.244526 13.626102 12.746475 11.371687 33 H 11.060848 12.184972 12.180626 11.044753 9.796990 34 H 7.017643 8.281372 8.690386 7.937582 6.609360 35 H 8.038259 8.858752 8.655819 7.581744 6.610522 36 H 6.244443 7.311349 7.309759 6.235528 4.948754 37 H 2.926243 4.256596 5.285909 5.303279 4.303229 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147730 1.084042 2.155562 3.405001 3.871143 40 H 3.870277 3.405054 2.154931 1.084135 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609009 9.726984 9.768397 8.695793 7.430427 43 H 8.481469 9.702581 9.978558 9.090953 7.778198 31 32 33 34 35 31 C 0.000000 32 H 15.036654 0.000000 33 H 13.469528 4.163366 0.000000 34 H 10.079706 5.524235 6.068546 0.000000 35 H 9.762678 8.060083 7.049522 4.189892 0.000000 36 H 8.627186 6.889802 4.887921 3.980462 5.092426 37 H 6.626443 9.743842 9.777986 5.032203 7.444337 38 H 4.584408 11.783612 11.266185 6.953047 8.479493 39 H 2.673774 14.058535 13.157746 9.085276 9.811669 40 H 2.675435 13.216634 11.232028 8.522285 7.679895 41 H 4.599265 10.741099 8.923804 6.170463 5.859679 42 H 11.075173 5.193273 2.573655 4.776636 6.230784 43 H 11.339728 4.807816 3.535391 4.762999 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549446 0.000000 38 H 6.585200 2.284121 0.000000 39 H 8.302906 4.712432 2.456401 0.000000 40 H 6.564854 6.320946 4.954606 4.299223 0.000000 41 H 4.165128 4.771857 4.293353 4.954501 2.479075 42 H 2.498140 7.499391 8.825788 10.684636 8.971269 43 H 3.209691 6.966434 8.491368 10.557097 9.544200 41 42 43 41 H 0.000000 42 H 6.631358 0.000000 43 H 7.174282 1.778603 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): 0.3240877 0.0641933 0.0618321 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 2862.2135517029 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 = 2862.1794594670 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000026 0.000020 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000052 0.000027 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2346 1840. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2495 1722. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001232 -0.000000268 0.000000181 2 9 -0.000000280 -0.000001812 0.000000019 3 9 -0.000001165 0.000000693 -0.000000084 4 8 0.000000857 0.000000534 0.000000035 5 1 0.000001173 0.000000485 0.000000096 6 7 0.000000116 0.000001269 -0.000000104 7 7 0.000000782 0.000000989 0.000000022 8 7 0.000000422 0.000001172 0.000000027 9 7 -0.000000124 0.000000082 -0.000000186 10 7 -0.000000795 -0.000001056 -0.000000037 11 6 0.000000555 0.000001086 0.000000024 12 6 -0.000000478 0.000001620 -0.000000035 13 6 0.000000047 0.000001395 -0.000000016 14 6 0.000000282 0.000000614 -0.000000016 15 6 -0.000000122 0.000000108 -0.000000014 16 6 -0.000000044 -0.000000608 -0.000000026 17 6 -0.000000504 -0.000001101 0.000000002 18 6 -0.000001133 -0.000001009 -0.000000059 19 6 -0.000001439 -0.000000484 -0.000000091 20 6 -0.000000913 0.000000286 -0.000000054 21 6 0.000000145 0.000000401 0.000000044 22 6 0.000000340 0.000000161 0.000000047 23 6 0.000001120 -0.000000573 0.000000109 24 6 0.000000479 -0.000000358 0.000000059 25 6 0.000000203 -0.000000489 0.000000052 26 6 0.000000527 -0.000000722 0.000000078 27 6 0.000000383 -0.000000799 0.000000064 28 6 -0.000000310 -0.000000787 -0.000000002 29 6 -0.000000812 -0.000000561 0.000000029 30 6 -0.000000439 -0.000000377 0.000000005 31 6 -0.000000619 -0.000000933 -0.000000128 32 1 0.000000955 0.000000846 0.000000045 33 1 -0.000000657 0.000001799 -0.000000096 34 1 0.000000516 -0.000000808 0.000000024 35 1 -0.000001515 -0.000001417 -0.000000078 36 1 -0.000000354 0.000000732 -0.000000042 37 1 0.000001541 -0.000000800 0.000000154 38 1 0.000001174 -0.000000807 0.000000098 39 1 0.000000704 -0.000001050 0.000000056 40 1 -0.000001283 -0.000000465 -0.000000088 41 1 -0.000000809 -0.000000195 -0.000000063 42 1 -0.000000263 0.000001536 -0.000000071 43 1 0.000000506 0.000001673 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001812 RMS 0.000000702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000037 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 76 155 DE= -4.41D-11 DEPred=-3.77D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00297 0.00337 0.00410 0.00656 0.00919 Eigenvalues --- 0.01335 0.01568 0.01643 0.01730 0.01820 Eigenvalues --- 0.01948 0.01977 0.01997 0.02040 0.02107 Eigenvalues --- 0.02136 0.02153 0.02173 0.02196 0.02204 Eigenvalues --- 0.02212 0.02236 0.02258 0.02313 0.02382 Eigenvalues --- 0.02487 0.02548 0.02595 0.02620 0.03013 Eigenvalues --- 0.03205 0.03838 0.04787 0.05213 0.05517 Eigenvalues --- 0.05800 0.06014 0.06537 0.06993 0.07495 Eigenvalues --- 0.07600 0.08082 0.09273 0.11106 0.12342 Eigenvalues --- 0.13197 0.15038 0.15760 0.15835 0.15907 Eigenvalues --- 0.15990 0.15999 0.16006 0.16018 0.16186 Eigenvalues --- 0.16543 0.17383 0.19313 0.20352 0.21244 Eigenvalues --- 0.22004 0.22576 0.22869 0.23070 0.23855 Eigenvalues --- 0.24075 0.24515 0.24869 0.24999 0.25020 Eigenvalues --- 0.25897 0.26003 0.26184 0.26898 0.28110 Eigenvalues --- 0.29513 0.30003 0.31071 0.31333 0.32768 Eigenvalues --- 0.33228 0.33531 0.34400 0.34751 0.34960 Eigenvalues --- 0.35089 0.35228 0.35297 0.35402 0.35420 Eigenvalues --- 0.35456 0.35513 0.35667 0.35856 0.36030 Eigenvalues --- 0.36141 0.36485 0.36925 0.40528 0.42399 Eigenvalues --- 0.42543 0.43663 0.44683 0.45857 0.46597 Eigenvalues --- 0.47102 0.47939 0.48225 0.49862 0.50348 Eigenvalues --- 0.51003 0.52068 0.52418 0.52924 0.54254 Eigenvalues --- 0.54631 0.57091 0.57908 0.58727 0.60579 Eigenvalues --- 0.64512 0.68230 1.28535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-2.96443883D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.97422385D-03 Quartic linear search produced a step of -0.20082. Iteration 1 RMS(Cart)= 0.00000854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29372 R2 3.24114 -0.00000 -0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 -0.00000 -0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 0.00000 -0.00000 0.00000 -0.00000 2.49694 R11 2.53526 0.00000 -0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 -0.00000 0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 0.00000 -0.00000 0.00000 0.00000 2.60146 R15 2.19126 -0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.04117 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2.58372 R35 2.04100 0.00000 0.00000 -0.00000 0.00000 2.04100 R36 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 0.00000 -0.00000 0.00000 0.00000 2.64578 R38 2.64488 0.00000 -0.00000 0.00000 -0.00000 2.64488 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 -0.00000 -0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64334 -0.00000 -0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 -0.00000 0.00000 -0.00000 0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 0.00000 -0.00000 0.00000 -0.00000 1.55291 A2 1.86619 -0.00000 0.00000 -0.00000 0.00000 1.86619 A3 1.79354 -0.00000 -0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 -0.00000 -0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 0.00000 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D112 0.00191 0.00000 -0.00000 0.00000 -0.00000 0.00191 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=-1.267331D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675939 5.266865 7.282232 2 9 0 -1.112107 8.030611 3.892197 3 9 0 3.895926 9.709997 3.958763 4 8 0 3.114750 5.646230 4.846709 5 1 0 3.306541 5.419899 3.914990 6 7 0 5.274108 7.430744 0.934998 7 7 0 4.410498 6.014527 2.459430 8 7 0 4.980443 7.078953 3.073791 9 7 0 2.050515 7.512678 8.466843 10 7 0 -0.484145 9.387374 15.401923 11 6 0 4.610241 6.276188 1.179768 12 6 0 5.484049 7.909615 2.148437 13 6 0 4.949456 7.185148 4.522147 14 6 0 3.544679 6.939806 5.041686 15 6 0 2.434311 8.036709 4.932845 16 6 0 1.071790 7.565201 4.585906 17 6 0 0.122049 8.444057 4.215667 18 6 0 0.362444 9.864348 4.399287 19 6 0 1.650030 10.255203 4.347602 20 6 0 2.671529 9.404772 4.441683 21 6 0 3.085492 7.562559 6.293819 22 6 0 2.306300 6.890295 7.353248 23 6 0 1.026382 5.483217 8.854800 24 6 0 1.324874 6.728196 9.334691 25 6 0 0.937752 7.281968 10.646724 26 6 0 0.400408 6.469922 11.652751 27 6 0 0.030985 7.006644 12.875484 28 6 0 0.201125 8.375248 13.112437 29 6 0 0.743915 9.195428 12.117799 30 6 0 1.107998 8.648379 10.897407 31 6 0 -0.177900 8.935546 14.378863 32 1 0 4.264339 5.609182 0.403783 33 1 0 5.980251 8.834817 2.399914 34 1 0 0.846363 6.508842 4.649409 35 1 0 -0.458759 10.489140 4.744707 36 1 0 3.720697 8.340015 6.705881 37 1 0 0.459358 4.694687 9.327252 38 1 0 0.277607 5.404641 11.490608 39 1 0 -0.383012 6.371205 13.650062 40 1 0 0.876376 10.255202 12.304023 41 1 0 1.529281 9.276671 10.121822 42 1 0 5.323220 8.167800 4.797225 43 1 0 5.598901 6.417468 4.951387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186890 0.000000 3 F 5.976221 5.282534 0.000000 4 O 2.854097 4.945976 4.232362 0.000000 5 H 3.744410 5.132328 4.330616 0.977809 0.000000 6 N 7.610294 7.063187 4.029582 4.811319 4.098191 7 N 5.594304 6.051163 4.021105 2.741114 1.921186 8 N 5.649282 6.220499 2.980225 2.945631 2.502403 9 N 2.566571 5.585501 5.343832 4.209703 5.164949 10 N 9.358095 11.606418 12.257040 11.762685 12.730271 11 C 6.846089 6.571190 4.474830 4.009962 3.148698 12 C 6.916769 6.823827 3.006791 4.244663 3.749792 13 C 4.691886 6.152576 2.793240 2.416558 2.486747 14 C 3.363179 4.919028 2.995005 1.377024 1.906901 15 C 3.710362 3.695953 2.425911 2.486927 2.940155 16 C 3.594096 2.338214 3.601278 2.814987 3.169632 17 C 4.681126 1.341161 3.988829 4.145154 4.401924 18 C 5.583323 2.407081 3.564180 5.056470 5.353072 19 C 5.787594 3.575697 2.343607 4.861804 5.129459 20 C 5.116854 4.062777 1.351119 3.806196 4.069382 21 C 2.869497 4.858673 3.274260 2.401521 3.209157 22 C 1.742964 4.996469 4.690432 2.912735 3.870938 23 C 1.715139 5.974092 7.076096 4.522460 5.441035 24 C 2.543879 6.103761 6.663486 4.951393 5.917078 25 C 3.990660 7.098312 7.705514 6.407428 7.375277 26 C 4.709115 8.059135 9.050646 7.373489 8.331934 27 C 6.084174 9.113431 10.087310 8.707559 9.671479 28 C 6.769669 9.319667 9.961067 9.179271 10.147450 29 C 6.299602 8.512470 8.761839 8.431276 9.386573 30 C 4.982638 7.374515 7.552771 7.046339 8.000677 31 C 8.201104 10.567016 11.214915 10.607691 11.575567 32 H 7.357313 6.851169 5.439696 4.589391 3.644417 33 H 7.422562 7.292132 2.745971 4.936090 4.594110 34 H 3.026956 2.593213 4.474844 2.434873 2.788844 35 H 6.186124 2.682910 4.493112 6.019481 6.368919 36 H 3.735970 5.600763 3.074770 3.328689 4.060502 37 H 2.447358 6.567931 8.110734 5.294507 6.158325 38 H 4.436749 8.158608 9.399842 7.228358 8.158718 39 H 6.782928 9.924774 11.107571 9.500472 10.454158 40 H 7.123285 8.925340 8.891473 9.047899 9.983073 41 H 4.915620 6.880249 6.616047 6.597017 7.520512 42 H 5.281416 6.500103 2.262423 3.352329 3.520838 43 H 4.705992 6.982961 3.837470 2.603223 2.706321 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193104 6.625933 6.152853 0.000000 10 N 15.693240 14.242253 13.681131 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821928 15.424070 12 C 1.321297 2.200134 1.341604 7.202012 14.610202 13 C 3.610174 2.432207 1.452574 4.906298 12.358937 14 C 4.482949 2.876427 2.439957 3.780530 11.382290 15 C 4.941095 3.756636 3.294869 3.593195 10.951862 16 C 5.568364 4.251289 4.219063 4.002791 11.078244 17 C 6.191389 5.232378 5.174106 4.760141 11.242315 18 C 6.484456 5.913620 5.553492 4.992489 11.045462 19 C 5.723406 5.400806 4.775228 4.964874 11.291849 20 C 4.792395 4.295009 3.551288 4.490834 11.405500 21 C 5.790024 4.342187 3.767399 2.407425 9.951372 22 C 7.091819 5.398525 5.049790 1.301108 8.877115 23 C 9.195613 7.255018 7.183385 2.306094 7.771033 24 C 9.308322 7.569651 7.258448 1.376635 6.866956 25 C 10.636904 8.983215 8.586843 2.458323 5.391330 26 C 11.812975 10.040188 9.744034 3.736336 4.832209 27 C 13.047813 11.342779 10.980690 4.875520 3.509434 28 C 13.225629 11.695230 11.193600 5.074034 2.595330 29 C 12.193924 10.809535 10.208903 4.227095 3.511473 30 C 10.866862 9.436267 8.869492 2.843553 4.834429 31 C 14.585140 13.101856 12.564238 6.476293 1.159563 32 H 2.149398 2.100321 3.130811 8.575386 16.179216 33 H 2.148496 3.228266 2.129973 7.348368 14.530863 34 H 5.852494 4.212293 4.460742 4.126799 11.210386 35 H 7.532160 6.996736 6.633721 5.386101 10.714047 36 H 6.045076 4.890405 4.045900 2.564174 9.715905 37 H 10.054737 8.032463 8.076552 3.348605 7.733896 38 H 11.852891 9.950625 9.785847 4.090254 5.633898 39 H 13.957023 12.179294 11.879607 5.838731 3.489487 40 H 12.512886 11.286689 10.589102 4.860452 3.493012 41 H 10.091031 8.812221 8.149553 2.474330 5.652045 42 H 3.932234 3.306802 2.067198 4.960432 12.152056 43 H 4.154948 2.790074 2.084566 5.113606 12.451406 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060815 3.615602 1.517732 0.000000 15 C 4.681846 4.131584 2.686965 1.564595 0.000000 16 C 5.077791 5.052515 3.896767 2.591145 1.482953 17 C 5.836112 5.771492 4.998263 3.828769 2.454961 18 C 6.425260 5.926057 5.313556 4.369466 2.813820 19 C 5.884775 5.003780 4.510201 3.881146 2.424731 20 C 4.918001 3.924888 3.181534 2.682993 1.472790 21 C 5.489365 4.801846 2.599158 1.471908 1.581489 22 C 6.617939 6.182812 3.884371 2.622852 2.681232 23 C 8.507582 8.410322 6.087606 4.796176 4.887158 24 C 8.803449 8.386700 6.042100 4.837582 4.724331 25 C 10.204020 9.658346 7.322129 6.191090 5.954640 26 C 11.289092 10.874195 8.488280 7.335763 7.193659 27 C 12.581452 12.067345 9.695435 8.585972 8.361970 28 C 12.893213 12.179303 9.887167 8.853072 8.485721 29 C 11.962899 11.113522 8.911886 7.937473 7.471522 30 C 10.598372 9.810203 7.585629 6.568569 6.140786 31 C 14.290367 13.516417 11.247600 10.248095 9.841688 32 H 1.080138 3.134247 4.462508 4.878382 5.454749 33 H 3.148375 1.079563 2.878858 4.062270 4.430169 34 H 5.124384 5.452079 4.160403 2.760529 2.221777 35 H 7.493498 6.979365 6.341505 5.358496 3.797324 36 H 5.965617 4.905604 2.759032 2.181997 2.211434 37 H 9.279680 9.333738 7.032240 5.738104 5.863477 38 H 11.218054 10.984449 8.576469 7.390473 7.388060 39 H 13.433162 13.002942 10.602667 9.479146 9.311342 40 H 12.390453 11.395980 9.304450 8.417436 7.853861 41 H 9.922476 9.004660 6.886829 5.943950 5.411291 42 H 4.143975 2.666197 1.086726 2.175073 2.895060 43 H 3.901604 3.177455 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640449 3.725285 4.037632 3.619205 2.644905 22 C 3.104464 4.126686 4.620547 4.559298 3.864349 23 C 4.749756 5.577270 6.283846 6.593604 6.128679 24 C 4.828622 5.531308 5.926207 6.116907 5.737513 25 C 6.068913 6.585918 6.784551 7.001886 6.783422 26 C 7.182667 7.699670 8.008515 8.321966 8.109922 27 C 8.373314 8.778775 8.951104 9.268183 9.157101 28 C 8.609064 8.897388 8.840952 9.080523 9.074403 29 C 7.713272 7.962096 7.756829 7.894310 7.917214 30 C 6.403876 6.757180 6.652818 6.765768 6.685292 31 C 9.967025 10.179493 10.037260 10.281489 10.348283 32 H 5.613246 6.302820 7.021059 6.631277 5.766124 33 H 5.521184 6.145582 6.051213 4.955986 3.929543 34 H 1.082010 2.111355 3.399435 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377472 4.349923 3.676558 2.713126 37 H 5.576315 6.348217 7.142803 7.558700 7.137744 38 H 7.278301 7.885875 8.377531 8.742656 8.450992 39 H 9.257484 9.672622 9.916380 10.283699 10.164989 40 H 8.175795 8.322905 7.931061 7.993946 8.109389 41 H 5.812469 6.128312 5.869776 5.857791 5.795266 42 H 4.299121 5.240869 5.257940 4.248733 2.947538 43 H 4.684613 5.885937 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092757 4.721745 3.032155 2.508934 1.400089 27 C 7.277182 5.973751 4.413338 3.780067 2.421859 28 C 7.448059 6.309130 5.212713 4.271646 2.796001 29 C 6.485983 5.518662 4.950501 3.764364 2.421356 30 C 5.126646 4.133746 3.767911 2.485200 1.399609 31 C 8.826253 7.727456 6.624511 5.707398 4.231768 32 H 6.316478 7.332818 9.050962 9.468567 10.898726 33 H 5.016051 6.466420 8.799977 8.614030 9.790200 34 H 2.971213 3.096396 4.332392 4.714759 6.047633 35 H 4.850396 5.234666 6.645131 6.196289 6.860758 36 H 1.085227 2.126333 4.476437 3.904942 4.939079 37 H 4.931834 3.482611 1.080050 2.210053 2.943449 38 H 6.288676 4.841541 2.741227 2.737983 2.161548 39 H 8.219742 6.866712 5.076363 4.654756 3.404988 40 H 6.946442 6.154467 5.889948 4.632262 3.404487 41 H 4.473653 3.736783 4.030948 2.675085 2.145756 42 H 2.759264 4.155367 6.491049 6.216738 7.364351 43 H 3.070926 4.102892 6.084192 6.130026 7.410165 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925189 13.244528 13.626104 12.746478 11.371690 33 H 11.060849 12.184973 12.180626 11.044752 9.796989 34 H 7.017635 8.281363 8.690377 7.937575 6.609353 35 H 8.038244 8.858734 8.655801 7.581729 6.610510 36 H 6.244446 7.311352 7.309761 6.235529 4.948755 37 H 2.926241 4.256595 5.285910 5.303282 4.303232 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871143 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609014 9.726989 9.768401 8.695795 7.430429 43 H 8.481473 9.702585 9.978559 9.090952 7.778196 31 32 33 34 35 31 C 0.000000 32 H 15.036656 0.000000 33 H 13.469528 4.163366 0.000000 34 H 10.079697 5.524245 6.068541 0.000000 35 H 9.762658 8.060103 7.049517 4.189893 0.000000 36 H 8.627188 6.889806 4.887920 3.980461 5.092425 37 H 6.626444 9.743842 9.777983 5.032211 7.444350 38 H 4.584408 11.783614 11.266188 6.953039 8.479478 39 H 2.673774 14.058537 13.157748 9.085266 9.811650 40 H 2.675435 13.216637 11.232026 8.522278 7.679881 41 H 4.599264 10.741103 8.923801 6.170458 5.859671 42 H 11.075177 5.193274 2.573655 4.776636 6.230784 43 H 11.339729 4.807814 3.535395 4.762999 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585204 2.284115 0.000000 39 H 8.302909 4.712430 2.456401 0.000000 40 H 6.564853 6.320950 4.954605 4.299223 0.000000 41 H 4.165127 4.771861 4.293353 4.954501 2.479074 42 H 2.498140 7.499388 8.825795 10.684642 8.971270 43 H 3.209687 6.966425 8.491373 10.557101 9.544198 41 42 43 41 H 0.000000 42 H 6.631357 0.000000 43 H 7.174277 1.778603 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): 0.3240876 0.0641934 0.0618321 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 2862.2133292733 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 = 2862.1792370489 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000008 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2831. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1973 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2831. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1180 223. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001184 -0.000000169 0.000000035 2 9 -0.000000247 -0.000001785 0.000000013 3 9 -0.000001085 0.000000786 -0.000000084 4 8 0.000000933 0.000000370 0.000000104 5 1 0.000001076 0.000000455 0.000000015 6 7 0.000000000 0.000001329 0.000000053 7 7 0.000000713 0.000001011 0.000000077 8 7 0.000000225 0.000001268 -0.000000080 9 7 0.000000145 -0.000000010 0.000000078 10 7 -0.000000840 -0.000001016 0.000000016 11 6 0.000000628 0.000001063 -0.000000058 12 6 -0.000000192 0.000001568 -0.000000062 13 6 0.000000208 0.000001350 0.000000004 14 6 0.000000336 0.000000692 0.000000008 15 6 -0.000000371 0.000000060 -0.000000005 16 6 0.000000024 -0.000000680 0.000000050 17 6 -0.000000447 -0.000001099 -0.000000012 18 6 -0.000001238 -0.000001041 -0.000000074 19 6 -0.000001400 -0.000000383 -0.000000077 20 6 -0.000000950 0.000000168 -0.000000082 21 6 0.000000002 0.000000443 -0.000000030 22 6 0.000000344 0.000000059 0.000000002 23 6 0.000001040 -0.000000523 0.000000125 24 6 0.000000476 -0.000000346 0.000000012 25 6 0.000000213 -0.000000521 0.000000020 26 6 0.000000592 -0.000000752 0.000000115 27 6 0.000000408 -0.000000873 0.000000049 28 6 -0.000000357 -0.000000708 0.000000107 29 6 -0.000000784 -0.000000564 -0.000000047 30 6 -0.000000486 -0.000000298 0.000000003 31 6 -0.000000539 -0.000001000 -0.000000231 32 1 0.000000927 0.000000835 0.000000072 33 1 -0.000000675 0.000001747 -0.000000099 34 1 0.000000539 -0.000000733 0.000000077 35 1 -0.000001501 -0.000001422 -0.000000098 36 1 -0.000000372 0.000000767 -0.000000054 37 1 0.000001489 -0.000000755 0.000000101 38 1 0.000001182 -0.000000778 0.000000109 39 1 0.000000734 -0.000001057 0.000000058 40 1 -0.000001322 -0.000000465 -0.000000114 41 1 -0.000000874 -0.000000207 -0.000000053 42 1 -0.000000297 0.000001523 -0.000000071 43 1 0.000000554 0.000001691 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001785 RMS 0.000000699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000034 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 76 156 DE= -1.91D-11 DEPred=-1.27D-11 R= 1.51D+00 Trust test= 1.51D+00 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00319 0.00387 0.00419 0.00674 0.00920 Eigenvalues --- 0.01332 0.01568 0.01647 0.01727 0.01820 Eigenvalues --- 0.01947 0.01977 0.01995 0.02038 0.02107 Eigenvalues --- 0.02136 0.02153 0.02173 0.02193 0.02204 Eigenvalues --- 0.02211 0.02235 0.02257 0.02318 0.02383 Eigenvalues --- 0.02486 0.02548 0.02594 0.02620 0.02997 Eigenvalues --- 0.03190 0.03839 0.04782 0.05237 0.05511 Eigenvalues --- 0.05802 0.06007 0.06535 0.06998 0.07494 Eigenvalues --- 0.07585 0.08079 0.09272 0.11089 0.12334 Eigenvalues --- 0.13208 0.15029 0.15758 0.15831 0.15907 Eigenvalues --- 0.15991 0.15999 0.16006 0.16018 0.16186 Eigenvalues --- 0.16530 0.17379 0.19245 0.20351 0.21244 Eigenvalues --- 0.22004 0.22576 0.22869 0.23067 0.23855 Eigenvalues --- 0.24074 0.24515 0.24865 0.24998 0.25018 Eigenvalues --- 0.25899 0.26000 0.26150 0.26897 0.28108 Eigenvalues --- 0.29500 0.30002 0.31081 0.31337 0.32770 Eigenvalues --- 0.33222 0.33529 0.34400 0.34747 0.34959 Eigenvalues --- 0.35087 0.35225 0.35297 0.35399 0.35420 Eigenvalues --- 0.35454 0.35513 0.35665 0.35856 0.36030 Eigenvalues --- 0.36134 0.36479 0.36908 0.40560 0.42403 Eigenvalues --- 0.42544 0.43594 0.44670 0.45857 0.46598 Eigenvalues --- 0.47036 0.47936 0.48230 0.49831 0.50349 Eigenvalues --- 0.51007 0.51998 0.52295 0.52925 0.54257 Eigenvalues --- 0.54481 0.57071 0.57906 0.58727 0.60554 Eigenvalues --- 0.64510 0.68214 1.28538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-2.70520372D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.18710584D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 -0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 -0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 -0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 -0.00000 0.00000 -0.00000 -0.00000 2.80238 R24 2.78317 -0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 -0.00000 0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 -0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 -0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54469 R30 2.05629 -0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 -0.00000 0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 0.00000 0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 -0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 -0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 0.00000 0.00000 0.00000 0.00000 1.55291 A2 1.86619 0.00000 0.00000 -0.00000 -0.00000 1.86619 A3 1.79354 0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 -0.00000 0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 -0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12358 A12 1.92772 -0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 -0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90441 0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 -0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 -0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 -0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11732 0.00000 0.00000 0.00000 0.00000 2.11732 A25 2.10779 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D96 3.13519 0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12396 0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 0.00000 -0.00000 -0.00000 -0.01127 D101 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13370 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 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 0.000013 0.000004 NO Predicted change in Energy=-8.967441D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675921 5.266871 7.282228 2 9 0 -1.112102 8.030610 3.892177 3 9 0 3.895933 9.709995 3.958769 4 8 0 3.114747 5.646229 4.846710 5 1 0 3.306534 5.419900 3.914990 6 7 0 5.274115 7.430746 0.935004 7 7 0 4.410488 6.014533 2.459430 8 7 0 4.980443 7.078952 3.073795 9 7 0 2.050514 7.512678 8.466845 10 7 0 -0.484135 9.387369 15.401930 11 6 0 4.610236 6.276196 1.179769 12 6 0 5.484059 7.909612 2.148444 13 6 0 4.949455 7.185144 4.522152 14 6 0 3.544677 6.939805 5.041688 15 6 0 2.434311 8.036709 4.932844 16 6 0 1.071791 7.565201 4.585900 17 6 0 0.122053 8.444057 4.215654 18 6 0 0.362448 9.864348 4.399272 19 6 0 1.650034 10.255202 4.347594 20 6 0 2.671532 9.404771 4.441682 21 6 0 3.085488 7.562559 6.293820 22 6 0 2.306294 6.890296 7.353247 23 6 0 1.026367 5.483223 8.854797 24 6 0 1.324869 6.728198 9.334691 25 6 0 0.937752 7.281968 10.646726 26 6 0 0.400427 6.469918 11.652760 27 6 0 0.031007 7.006638 12.875495 28 6 0 0.201130 8.375246 13.112442 29 6 0 0.743901 9.195430 12.117797 30 6 0 1.107981 8.648383 10.897403 31 6 0 -0.177892 8.935543 14.378869 32 1 0 4.264328 5.609195 0.403782 33 1 0 5.980269 8.834808 2.399924 34 1 0 0.846362 6.508842 4.649405 35 1 0 -0.458757 10.489141 4.744685 36 1 0 3.720694 8.340014 6.705882 37 1 0 0.459337 4.694696 9.327246 38 1 0 0.277640 5.404635 11.490622 39 1 0 -0.382974 6.371196 13.650078 40 1 0 0.876348 10.255207 12.304016 41 1 0 1.529249 9.276678 10.121813 42 1 0 5.323223 8.167795 4.797232 43 1 0 5.598898 6.417461 4.951390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186885 0.000000 3 F 5.976218 5.282535 0.000000 4 O 2.854098 4.945974 4.232361 0.000000 5 H 3.744410 5.132316 4.330614 0.977809 0.000000 6 N 7.610297 7.063178 4.029580 4.811322 4.098195 7 N 5.594304 6.051143 4.021097 2.741113 1.921187 8 N 5.649284 6.220490 2.980222 2.945632 2.502406 9 N 2.566571 5.585515 5.343830 4.209703 5.164948 10 N 9.358093 11.606444 12.257039 11.762684 12.730270 11 C 6.846090 6.571170 4.474823 4.009963 3.148701 12 C 6.916772 6.823825 3.006793 4.244666 3.749796 13 C 4.691888 6.152573 2.793238 2.416558 2.486749 14 C 3.363179 4.919026 2.995003 1.377024 1.906901 15 C 3.710359 3.695953 2.425911 2.486927 2.940151 16 C 3.594090 2.338214 3.601278 2.814986 3.169624 17 C 4.681121 1.341161 3.988829 4.145153 4.401913 18 C 5.583319 2.407080 3.564181 5.056469 5.353064 19 C 5.787590 3.575697 2.343607 4.861803 5.129452 20 C 5.116851 4.062777 1.351119 3.806196 4.069377 21 C 2.869497 4.858675 3.274258 2.401521 3.209156 22 C 1.742964 4.996474 4.690430 2.912735 3.870938 23 C 1.715139 5.974096 7.076093 4.522461 5.441035 24 C 2.543879 6.103774 6.663483 4.951393 5.917077 25 C 3.990659 7.098330 7.705512 6.407428 7.375276 26 C 4.709115 8.059166 9.050644 7.373487 8.331932 27 C 6.084174 9.113463 10.087308 8.707557 9.671477 28 C 6.769668 9.319691 9.961066 9.179271 10.147449 29 C 6.299601 8.512483 8.761838 8.431277 9.386573 30 C 4.982637 7.374524 7.552770 7.046341 8.000677 31 C 8.201103 10.567041 11.214914 10.607691 11.575566 32 H 7.357313 6.851142 5.439688 4.589392 3.644418 33 H 7.422566 7.292138 2.745980 4.936093 4.594114 34 H 3.026949 2.593213 4.474844 2.434872 2.788836 35 H 6.186121 2.682910 4.493112 6.019480 6.368910 36 H 3.735971 5.600766 3.074766 3.328689 4.060502 37 H 2.447358 6.567931 8.110731 5.294509 6.158325 38 H 4.436749 8.158645 9.399839 7.228354 8.158715 39 H 6.782927 9.924813 11.107569 9.500469 10.454156 40 H 7.123284 8.925346 8.891473 9.047901 9.983073 41 H 4.915619 6.880245 6.616046 6.597020 7.520514 42 H 5.281418 6.500103 2.262422 3.352329 3.520840 43 H 4.705997 6.982958 3.837468 2.603222 2.706324 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193104 6.625930 6.152852 0.000000 10 N 15.693240 14.242249 13.681130 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821927 15.424068 12 C 1.321297 2.200134 1.341604 7.202013 14.610202 13 C 3.610174 2.432208 1.452575 4.906296 12.358935 14 C 4.482949 2.876424 2.439956 3.780530 11.382290 15 C 4.941094 3.756627 3.294867 3.593198 10.951866 16 C 5.568361 4.251275 4.219059 4.002798 11.078254 17 C 6.191382 5.232359 5.174099 4.760153 11.242334 18 C 6.484447 5.913602 5.553485 4.992502 11.045483 19 C 5.723398 5.400790 4.775222 4.964882 11.291863 20 C 4.792391 4.294998 3.551284 4.490837 11.405506 21 C 5.790024 4.342183 3.767398 2.407425 9.951372 22 C 7.091819 5.398522 5.049790 1.301108 8.877114 23 C 9.195615 7.255018 7.183387 2.306094 7.771031 24 C 9.308322 7.569648 7.258448 1.376635 6.866955 25 C 10.636905 8.983213 8.586842 2.458322 5.391330 26 C 11.812973 10.040184 9.744030 3.736334 4.832209 27 C 13.047811 11.342775 10.980686 4.875518 3.509434 28 C 13.225629 11.695227 11.193598 5.074034 2.595330 29 C 12.193925 10.809534 10.208904 4.227096 3.511473 30 C 10.866863 9.436266 8.869493 2.843555 4.834428 31 C 14.585140 13.101853 12.564236 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575383 16.179213 33 H 2.148496 3.228266 2.129973 7.348369 14.530864 34 H 5.852493 4.212282 4.460739 4.126805 11.210394 35 H 7.532150 6.996718 6.633714 5.386117 10.714076 36 H 6.045074 4.890402 4.045899 2.564172 9.715904 37 H 10.054740 8.032464 8.076554 3.348605 7.733893 38 H 11.852888 9.950620 9.785840 4.090251 5.633898 39 H 13.957021 12.179290 11.879601 5.838729 3.489486 40 H 12.512888 11.286688 10.589106 4.860454 3.493012 41 H 10.091033 8.812221 8.149558 2.474335 5.652044 42 H 3.932233 3.306801 2.067198 4.960430 12.152053 43 H 4.154948 2.790078 2.084567 5.113605 12.451403 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060814 3.615604 1.517732 0.000000 15 C 4.681840 4.131586 2.686965 1.564595 0.000000 16 C 5.077780 5.052516 3.896766 2.591144 1.482953 17 C 5.836095 5.771490 4.998261 3.828768 2.454961 18 C 6.425242 5.926055 5.313556 4.369467 2.813820 19 C 5.884759 5.003778 4.510200 3.881146 2.424731 20 C 4.917990 3.924889 3.181533 2.682993 1.472790 21 C 5.489362 4.801847 2.599158 1.471908 1.581488 22 C 6.617938 6.182813 3.884371 2.622852 2.681231 23 C 8.507583 8.410324 6.087608 4.796177 4.887157 24 C 8.803448 8.386701 6.042099 4.837582 4.724332 25 C 10.204019 9.658346 7.322128 6.191090 5.954643 26 C 11.289091 10.874193 8.488274 7.335761 7.193663 27 C 12.581450 12.067343 9.695429 8.585970 8.361974 28 C 12.893212 12.179303 9.887165 8.853071 8.485725 29 C 11.962898 11.113525 8.911889 7.937475 7.471524 30 C 10.598371 9.810206 7.585633 6.568571 6.140787 31 C 14.290365 13.516417 11.247598 10.248094 9.841691 32 H 1.080138 3.134247 4.462508 4.878380 5.454740 33 H 3.148375 1.079562 2.878857 4.062273 4.430177 34 H 5.124377 5.452082 4.160402 2.760528 2.221777 35 H 7.493479 6.979363 6.341505 5.358497 3.797325 36 H 5.965614 4.905604 2.759032 2.181997 2.211434 37 H 9.279682 9.333741 7.032242 5.738105 5.863475 38 H 11.218052 10.984443 8.576459 7.390468 7.388064 39 H 13.433160 13.002938 10.602658 9.479143 9.311348 40 H 12.390452 11.395985 9.304456 8.417439 7.853862 41 H 9.922475 9.004666 6.886838 5.943955 5.411290 42 H 4.143975 2.666197 1.086726 2.175073 2.895062 43 H 3.901606 3.177453 1.093324 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640450 3.725287 4.037635 3.619206 2.644905 22 C 3.104466 4.126691 4.620552 4.559301 3.864349 23 C 4.749756 5.577273 6.283848 6.593605 6.128678 24 C 4.828627 5.531318 5.926218 6.116913 5.737515 25 C 6.068921 6.585933 6.784567 7.001895 6.783425 26 C 7.182680 7.699693 8.008539 8.321980 8.109928 27 C 8.373327 8.778799 8.951130 9.268199 9.157107 28 C 8.609073 8.897406 8.840972 9.080535 9.074408 29 C 7.713276 7.962106 7.756842 7.894318 7.917217 30 C 6.403879 6.757187 6.652827 6.765774 6.685294 31 C 9.967035 10.179512 10.037281 10.281503 10.348288 32 H 5.613231 6.302797 7.021035 6.631256 5.766111 33 H 5.521191 6.145588 6.051220 4.955993 3.929551 34 H 1.082010 2.111355 3.399435 3.843460 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480136 4.377475 4.349928 3.676562 2.713126 37 H 5.576313 6.348216 7.142803 7.558699 7.137742 38 H 7.278318 7.885902 8.377558 8.742672 8.450997 39 H 9.257501 9.672651 9.916410 10.283717 10.164996 40 H 8.175796 8.322910 7.931068 7.993951 8.109391 41 H 5.812465 6.128309 5.869775 5.857790 5.795266 42 H 4.299122 5.240870 5.257942 4.248736 2.947539 43 H 4.684612 5.885935 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540541 1.475790 0.000000 26 C 6.092755 4.721743 3.032156 2.508934 1.400089 27 C 7.277180 5.973750 4.413338 3.780066 2.421859 28 C 7.448059 6.309129 5.212711 4.271646 2.796001 29 C 6.485985 5.518663 4.950499 3.764364 2.421355 30 C 5.126649 4.133747 3.767909 2.485200 1.399609 31 C 8.826253 7.727455 6.624509 5.707398 4.231767 32 H 6.316474 7.332815 9.050962 9.468565 10.898724 33 H 5.016054 6.466424 8.799980 8.614032 9.790201 34 H 2.971213 3.096397 4.332392 4.714763 6.047639 35 H 4.850400 5.234673 6.645136 6.196303 6.860779 36 H 1.085227 2.126333 4.476437 3.904941 4.939077 37 H 4.931834 3.482612 1.080050 2.210053 2.943448 38 H 6.288672 4.841538 2.741230 2.737982 2.161548 39 H 8.219739 6.866710 5.076363 4.654755 3.404988 40 H 6.946446 6.154468 5.889945 4.632262 3.404487 41 H 4.473658 3.736786 4.030945 2.675085 2.145756 42 H 2.759265 4.155367 6.491050 6.216736 7.364349 43 H 3.070927 4.102893 6.084195 6.130025 7.410163 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722436 32 H 11.925187 13.244526 13.626102 12.746475 11.371687 33 H 11.060847 12.184971 12.180627 11.044757 9.796994 34 H 7.017647 8.281374 8.690385 7.937577 6.609354 35 H 8.038275 8.858768 8.655828 7.581745 6.610522 36 H 6.244441 7.311348 7.309759 6.235532 4.948758 37 H 2.926243 4.256596 5.285908 5.303278 4.303228 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405001 3.871143 40 H 3.870277 3.405054 2.154930 1.084134 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609006 9.726982 9.768398 8.695798 7.430432 43 H 8.481463 9.702576 9.978556 9.090957 7.778201 31 32 33 34 35 31 C 0.000000 32 H 15.036653 0.000000 33 H 13.469529 4.163366 0.000000 34 H 10.079704 5.524235 6.068548 0.000000 35 H 9.762687 8.060077 7.049524 4.189892 0.000000 36 H 8.627187 6.889802 4.887921 3.980461 5.092432 37 H 6.626442 9.743843 9.777987 5.032208 7.444351 38 H 4.584408 11.783613 11.266182 6.953054 8.479514 39 H 2.673774 14.058536 13.157744 9.085281 9.811689 40 H 2.675435 13.216633 11.232034 8.522278 7.679890 41 H 4.599264 10.741099 8.923811 6.170453 5.859671 42 H 11.075173 5.193273 2.573655 4.776636 6.230787 43 H 11.339726 4.807817 3.535391 4.762997 7.301815 36 37 38 39 40 36 H 0.000000 37 H 5.549446 0.000000 38 H 6.585196 2.284123 0.000000 39 H 8.302903 4.712432 2.456401 0.000000 40 H 6.564859 6.320945 4.954605 4.299223 0.000000 41 H 4.165136 4.771856 4.293353 4.954501 2.479074 42 H 2.498140 7.499389 8.825782 10.684631 8.971276 43 H 3.209688 6.966429 8.491357 10.557088 9.544206 41 42 43 41 H 0.000000 42 H 6.631367 0.000000 43 H 7.174290 1.778603 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): 0.3240876 0.0641933 0.0618321 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 2862.2133973484 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 = 2862.1793051168 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000015 0.000011 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2285. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2857 1711. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2285. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1800 1307. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001239 -0.000000327 0.000000150 2 9 -0.000000245 -0.000001772 0.000000066 3 9 -0.000001135 0.000000787 -0.000000119 4 8 0.000000944 0.000000449 0.000000042 5 1 0.000001122 0.000000447 0.000000086 6 7 -0.000000036 0.000001465 -0.000000083 7 7 0.000000896 0.000000927 -0.000000012 8 7 0.000000229 0.000001324 0.000000032 9 7 -0.000000103 0.000000020 -0.000000035 10 7 -0.000000803 -0.000001058 -0.000000113 11 6 0.000000597 0.000000936 0.000000134 12 6 -0.000000288 0.000001512 -0.000000001 13 6 0.000000132 0.000001341 -0.000000084 14 6 0.000000234 0.000000645 -0.000000060 15 6 -0.000000161 0.000000101 -0.000000060 16 6 -0.000000052 -0.000000629 -0.000000008 17 6 -0.000000522 -0.000001185 -0.000000035 18 6 -0.000001156 -0.000001018 -0.000000011 19 6 -0.000001325 -0.000000294 -0.000000099 20 6 -0.000001024 0.000000160 -0.000000122 21 6 0.000000035 0.000000372 0.000000063 22 6 0.000000385 0.000000117 0.000000039 23 6 0.000001227 -0.000000481 0.000000085 24 6 0.000000416 -0.000000314 0.000000054 25 6 0.000000201 -0.000000456 0.000000014 26 6 0.000000626 -0.000000683 -0.000000038 27 6 0.000000282 -0.000000930 -0.000000004 28 6 -0.000000310 -0.000000831 -0.000000131 29 6 -0.000000667 -0.000000484 -0.000000098 30 6 -0.000000448 -0.000000518 -0.000000064 31 6 -0.000000705 -0.000000791 0.000000333 32 1 0.000000959 0.000000813 0.000000013 33 1 -0.000000701 0.000001823 -0.000000087 34 1 0.000000521 -0.000000780 0.000000041 35 1 -0.000001515 -0.000001409 -0.000000051 36 1 -0.000000386 0.000000838 -0.000000040 37 1 0.000001528 -0.000000806 0.000000152 38 1 0.000001119 -0.000000802 0.000000083 39 1 0.000000625 -0.000001048 0.000000098 40 1 -0.000001253 -0.000000433 -0.000000036 41 1 -0.000000757 -0.000000213 -0.000000043 42 1 -0.000000316 0.000001540 -0.000000042 43 1 0.000000587 0.000001645 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001823 RMS 0.000000701 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 0.000000078 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 76 157 DE= 3.68D-11 DEPred=-8.97D-12 R=-4.11D+00 Trust test=-4.11D+00 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00229 0.00324 0.00424 0.00681 0.00945 Eigenvalues --- 0.01338 0.01569 0.01632 0.01732 0.01820 Eigenvalues --- 0.01950 0.01977 0.01992 0.02045 0.02106 Eigenvalues --- 0.02135 0.02153 0.02173 0.02202 0.02207 Eigenvalues --- 0.02219 0.02237 0.02267 0.02317 0.02383 Eigenvalues --- 0.02489 0.02549 0.02597 0.02621 0.03029 Eigenvalues --- 0.03171 0.03847 0.04818 0.05207 0.05535 Eigenvalues --- 0.05800 0.06042 0.06541 0.06991 0.07498 Eigenvalues --- 0.07626 0.08090 0.09273 0.11144 0.12331 Eigenvalues --- 0.13184 0.15069 0.15769 0.15844 0.15907 Eigenvalues --- 0.15990 0.15999 0.16006 0.16019 0.16187 Eigenvalues --- 0.16590 0.17395 0.19418 0.20396 0.21246 Eigenvalues --- 0.22004 0.22577 0.22869 0.23071 0.23857 Eigenvalues --- 0.24076 0.24518 0.24874 0.25002 0.25066 Eigenvalues --- 0.25899 0.26002 0.26261 0.26896 0.28121 Eigenvalues --- 0.29555 0.30005 0.31112 0.31335 0.32800 Eigenvalues --- 0.33245 0.33529 0.34402 0.34760 0.34959 Eigenvalues --- 0.35088 0.35229 0.35300 0.35408 0.35420 Eigenvalues --- 0.35463 0.35518 0.35675 0.35856 0.36030 Eigenvalues --- 0.36141 0.36483 0.36969 0.40510 0.42380 Eigenvalues --- 0.42545 0.43728 0.44710 0.45857 0.46598 Eigenvalues --- 0.47264 0.47942 0.48230 0.49911 0.50346 Eigenvalues --- 0.51011 0.52088 0.52664 0.52947 0.54257 Eigenvalues --- 0.54991 0.57173 0.57916 0.58732 0.60652 Eigenvalues --- 0.64511 0.68333 1.28535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.85443006D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27640 0.72360 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 -0.00000 0.00000 3.29372 R2 3.24114 -0.00000 -0.00000 0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 -0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 -0.00000 -0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 -0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 -0.00000 0.00000 2.49689 R9 2.56006 0.00000 0.00000 -0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 0.00000 -0.00000 0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 -0.00000 0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 -0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 0.00000 0.00000 -0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.95666 0.00000 -0.00000 0.00000 -0.00000 2.95666 R22 2.78150 0.00000 0.00000 -0.00000 0.00000 2.78150 R23 2.80238 0.00000 0.00000 -0.00000 0.00000 2.80238 R24 2.78317 0.00000 -0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 0.00000 -0.00000 0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 -0.00000 0.00000 2.04470 R28 2.74416 0.00000 0.00000 -0.00000 0.00000 2.74416 R29 2.54469 0.00000 -0.00000 0.00000 0.00000 2.54469 R30 2.05629 0.00000 0.00000 -0.00000 0.00000 2.05629 R31 2.51805 -0.00000 -0.00000 0.00000 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-0.00186 D109 0.00100 -0.00000 -0.00000 0.00000 -0.00000 0.00100 D110 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 -0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.080487D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675931 5.266868 7.282229 2 9 0 -1.112106 8.030609 3.892190 3 9 0 3.895928 9.709997 3.958766 4 8 0 3.114749 5.646230 4.846709 5 1 0 3.306541 5.419899 3.914990 6 7 0 5.274110 7.430744 0.935000 7 7 0 4.410498 6.014527 2.459431 8 7 0 4.980444 7.078953 3.073793 9 7 0 2.050515 7.512678 8.466844 10 7 0 -0.484140 9.387371 15.401926 11 6 0 4.610242 6.276189 1.179770 12 6 0 5.484051 7.909615 2.148439 13 6 0 4.949455 7.185147 4.522149 14 6 0 3.544678 6.939807 5.041686 15 6 0 2.434311 8.036709 4.932844 16 6 0 1.071790 7.565201 4.585904 17 6 0 0.122050 8.444056 4.215662 18 6 0 0.362444 9.864348 4.399281 19 6 0 1.650030 10.255203 4.347599 20 6 0 2.671529 9.404772 4.441683 21 6 0 3.085491 7.562560 6.293820 22 6 0 2.306298 6.890296 7.353247 23 6 0 1.026375 5.483220 8.854797 24 6 0 1.324872 6.728197 9.334691 25 6 0 0.937752 7.281968 10.646725 26 6 0 0.400412 6.469921 11.652754 27 6 0 0.030991 7.006642 12.875487 28 6 0 0.201128 8.375247 13.112439 29 6 0 0.743914 9.195428 12.117800 30 6 0 1.107995 8.648380 10.897407 31 6 0 -0.177896 8.935544 14.378866 32 1 0 4.264340 5.609182 0.403785 33 1 0 5.980252 8.834817 2.399916 34 1 0 0.846363 6.508842 4.649408 35 1 0 -0.458760 10.489140 4.744698 36 1 0 3.720696 8.340016 6.705881 37 1 0 0.459348 4.694691 9.327248 38 1 0 0.277614 5.404639 11.490611 39 1 0 -0.383002 6.371202 13.650066 40 1 0 0.876371 10.255203 12.304022 41 1 0 1.529274 9.276672 10.121820 42 1 0 5.323221 8.167800 4.797227 43 1 0 5.598900 6.417467 4.951389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186885 0.000000 3 F 5.976219 5.282535 0.000000 4 O 2.854098 4.945975 4.232362 0.000000 5 H 3.744410 5.132325 4.330617 0.977809 0.000000 6 N 7.610294 7.063183 4.029583 4.811319 4.098191 7 N 5.594304 6.051160 4.021105 2.741114 1.921186 8 N 5.649283 6.220497 2.980226 2.945631 2.502404 9 N 2.566571 5.585507 5.343831 4.209703 5.164949 10 N 9.358094 11.606428 12.257039 11.762685 12.730271 11 C 6.846088 6.571186 4.474830 4.009961 3.148698 12 C 6.916769 6.823825 3.006791 4.244663 3.749792 13 C 4.691887 6.152575 2.793240 2.416558 2.486748 14 C 3.363179 4.919027 2.995004 1.377024 1.906902 15 C 3.710360 3.695953 2.425911 2.486927 2.940155 16 C 3.594092 2.338214 3.601278 2.814987 3.169630 17 C 4.681122 1.341161 3.988829 4.145154 4.401922 18 C 5.583319 2.407081 3.564180 5.056470 5.353071 19 C 5.787591 3.575697 2.343607 4.861804 5.129458 20 C 5.116852 4.062777 1.351119 3.806196 4.069381 21 C 2.869497 4.858674 3.274259 2.401521 3.209157 22 C 1.742964 4.996471 4.690431 2.912735 3.870938 23 C 1.715139 5.974091 7.076094 4.522461 5.441035 24 C 2.543879 6.103766 6.663484 4.951393 5.917078 25 C 3.990660 7.098319 7.705513 6.407428 7.375277 26 C 4.709115 8.059145 9.050645 7.373489 8.331933 27 C 6.084174 9.113442 10.087308 8.707558 9.671478 28 C 6.769668 9.319676 9.961066 9.179271 10.147450 29 C 6.299601 8.512477 8.761838 8.431276 9.386573 30 C 4.982638 7.374520 7.552770 7.046340 8.000677 31 C 8.201104 10.567025 11.214914 10.607691 11.575567 32 H 7.357312 6.851164 5.439697 4.589391 3.644417 33 H 7.422562 7.292131 2.745972 4.936090 4.594110 34 H 3.026951 2.593213 4.474844 2.434872 2.788842 35 H 6.186121 2.682910 4.493112 6.019480 6.368917 36 H 3.735971 5.600764 3.074768 3.328689 4.060502 37 H 2.447358 6.567927 8.110732 5.294508 6.158325 38 H 4.436749 8.158618 9.399840 7.228356 8.158717 39 H 6.782927 9.924786 11.107569 9.500471 10.454158 40 H 7.123285 8.925345 8.891472 9.047899 9.983073 41 H 4.915619 6.880251 6.616046 6.597017 7.520513 42 H 5.281417 6.500103 2.262423 3.352329 3.520838 43 H 4.705995 6.982960 3.837470 2.603223 2.706322 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193103 6.625933 6.152853 0.000000 10 N 15.693240 14.242252 13.681131 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821928 15.424070 12 C 1.321297 2.200134 1.341604 7.202011 14.610202 13 C 3.610174 2.432207 1.452574 4.906297 12.358936 14 C 4.482948 2.876426 2.439957 3.780530 11.382290 15 C 4.941094 3.756636 3.294869 3.593197 10.951864 16 C 5.568363 4.251288 4.219062 4.002794 11.078248 17 C 6.191386 5.232375 5.174105 4.760146 11.242323 18 C 6.484452 5.913618 5.553491 4.992495 11.045470 19 C 5.723403 5.400805 4.775227 4.964878 11.291854 20 C 4.792394 4.295009 3.551288 4.490836 11.405502 21 C 5.790023 4.342187 3.767399 2.407425 9.951372 22 C 7.091818 5.398525 5.049790 1.301108 8.877115 23 C 9.195612 7.255018 7.183386 2.306094 7.771033 24 C 9.308321 7.569650 7.258448 1.376635 6.866956 25 C 10.636904 8.983215 8.586842 2.458322 5.391330 26 C 11.812973 10.040187 9.744032 3.736335 4.832209 27 C 13.047812 11.342778 10.980689 4.875519 3.509434 28 C 13.225629 11.695229 11.193599 5.074034 2.595330 29 C 12.193924 10.809535 10.208903 4.227095 3.511473 30 C 10.866862 9.436267 8.869492 2.843554 4.834429 31 C 14.585140 13.101856 12.564237 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575386 16.179216 33 H 2.148496 3.228266 2.129973 7.348367 14.530862 34 H 5.852493 4.212292 4.460741 4.126801 11.210389 35 H 7.532156 6.996734 6.633720 5.386108 10.714058 36 H 6.045075 4.890405 4.045900 2.564173 9.715905 37 H 10.054737 8.032463 8.076553 3.348605 7.733895 38 H 11.852889 9.950623 9.785845 4.090253 5.633898 39 H 13.957021 12.179293 11.879605 5.838730 3.489487 40 H 12.512887 11.286690 10.589103 4.860452 3.493012 41 H 10.091031 8.812222 8.149554 2.474331 5.652045 42 H 3.932233 3.306802 2.067198 4.960431 12.152055 43 H 4.154949 2.790074 2.084567 5.113604 12.451403 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060815 3.615602 1.517732 0.000000 15 C 4.681846 4.131583 2.686965 1.564595 0.000000 16 C 5.077789 5.052514 3.896767 2.591145 1.482953 17 C 5.836109 5.771490 4.998263 3.828768 2.454961 18 C 6.425257 5.926055 5.313556 4.369466 2.813820 19 C 5.884773 5.003778 4.510201 3.881146 2.424731 20 C 4.918000 3.924888 3.181534 2.682993 1.472790 21 C 5.489365 4.801845 2.599158 1.471908 1.581489 22 C 6.617939 6.182811 3.884371 2.622852 2.681231 23 C 8.507582 8.410322 6.087607 4.796177 4.887157 24 C 8.803448 8.386699 6.042099 4.837582 4.724331 25 C 10.204020 9.658345 7.322128 6.191090 5.954641 26 C 11.289092 10.874194 8.488278 7.335762 7.193660 27 C 12.581451 12.067344 9.695433 8.585971 8.361971 28 C 12.893213 12.179302 9.887165 8.853071 8.485723 29 C 11.962899 11.113522 8.911886 7.937474 7.471523 30 C 10.598372 9.810202 7.585630 6.568570 6.140786 31 C 14.290366 13.516416 11.247599 10.248094 9.841689 32 H 1.080138 3.134247 4.462508 4.878382 5.454748 33 H 3.148375 1.079562 2.878858 4.062270 4.430170 34 H 5.124383 5.452079 4.160403 2.760529 2.221777 35 H 7.493494 6.979363 6.341505 5.358496 3.797324 36 H 5.965616 4.905603 2.759032 2.181997 2.211434 37 H 9.279680 9.333738 7.032241 5.738105 5.863476 38 H 11.218053 10.984446 8.576466 7.390472 7.388060 39 H 13.433161 13.002940 10.602664 9.479145 9.311344 40 H 12.390454 11.395980 9.304451 8.417437 7.853862 41 H 9.922476 9.004661 6.886831 5.943951 5.411291 42 H 4.143975 2.666197 1.086726 2.175073 2.895061 43 H 3.901604 3.177456 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640449 3.725286 4.037633 3.619205 2.644905 22 C 3.104464 4.126688 4.620548 4.559299 3.864349 23 C 4.749754 5.577269 6.283845 6.593603 6.128677 24 C 4.828623 5.531311 5.926211 6.116909 5.737514 25 C 6.068916 6.585924 6.784557 7.001889 6.783423 26 C 7.182671 7.699677 8.008523 8.321970 8.109924 27 C 8.373318 8.778783 8.951113 9.268189 9.157103 28 C 8.609067 8.897395 8.840960 9.080527 9.074405 29 C 7.713274 7.962101 7.756836 7.894314 7.917215 30 C 6.403878 6.757185 6.652823 6.765771 6.685293 31 C 9.967029 10.179501 10.037268 10.281494 10.348285 32 H 5.613243 6.302816 7.021055 6.631274 5.766123 33 H 5.521183 6.145581 6.051212 4.955985 3.929543 34 H 1.082010 2.111355 3.399435 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377473 4.349925 3.676560 2.713126 37 H 5.576312 6.348214 7.142800 7.558698 7.137742 38 H 7.278305 7.885882 8.377539 8.742661 8.450993 39 H 9.257489 9.672631 9.916390 10.283705 10.164991 40 H 8.175797 8.322910 7.931067 7.993949 8.109390 41 H 5.812469 6.128314 5.869779 5.857793 5.795267 42 H 4.299122 5.240870 5.257941 4.248735 2.947539 43 H 4.684613 5.885936 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092756 4.721744 3.032155 2.508934 1.400089 27 C 7.277181 5.973750 4.413338 3.780066 2.421859 28 C 7.448059 6.309130 5.212712 4.271646 2.796001 29 C 6.485984 5.518663 4.950500 3.764364 2.421356 30 C 5.126647 4.133746 3.767911 2.485200 1.399609 31 C 8.826253 7.727456 6.624510 5.707398 4.231768 32 H 6.316477 7.332817 9.050961 9.468566 10.898726 33 H 5.016051 6.466420 8.799977 8.614029 9.790199 34 H 2.971213 3.096396 4.332390 4.714760 6.047635 35 H 4.850398 5.234668 6.645131 6.196294 6.860766 36 H 1.085227 2.126333 4.476437 3.904942 4.939078 37 H 4.931834 3.482611 1.080050 2.210053 2.943449 38 H 6.288675 4.841540 2.741228 2.737983 2.161548 39 H 8.219741 6.866711 5.076363 4.654755 3.404988 40 H 6.946443 6.154467 5.889947 4.632262 3.404487 41 H 4.473654 3.736784 4.030947 2.675085 2.145756 42 H 2.759265 4.155368 6.491050 6.216737 7.364350 43 H 3.070926 4.102892 6.084193 6.130024 7.410163 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925188 13.244527 13.626104 12.746478 11.371690 33 H 11.060847 12.184971 12.180625 11.044752 9.796989 34 H 7.017638 8.281366 8.690380 7.937576 6.609354 35 H 8.038254 8.858746 8.655812 7.581737 6.610517 36 H 6.244444 7.311351 7.309760 6.235529 4.948756 37 H 2.926242 4.256596 5.285910 5.303280 4.303231 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871143 40 H 3.870277 3.405054 2.154930 1.084134 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609011 9.726987 9.768399 8.695795 7.430429 43 H 8.481469 9.702581 9.978557 9.090952 7.778196 31 32 33 34 35 31 C 0.000000 32 H 15.036656 0.000000 33 H 13.469527 4.163366 0.000000 34 H 10.079699 5.524244 6.068541 0.000000 35 H 9.762670 8.060099 7.049516 4.189892 0.000000 36 H 8.627187 6.889805 4.887919 3.980461 5.092428 37 H 6.626443 9.743842 9.777983 5.032207 7.444348 38 H 4.584408 11.783613 11.266185 6.953043 8.479489 39 H 2.673774 14.058536 13.157746 9.085270 9.811663 40 H 2.675435 13.216637 11.232026 8.522279 7.679888 41 H 4.599264 10.741103 8.923802 6.170458 5.859675 42 H 11.075175 5.193274 2.573655 4.776636 6.230785 43 H 11.339726 4.807814 3.535396 4.762998 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549446 0.000000 38 H 6.585202 2.284118 0.000000 39 H 8.302908 4.712431 2.456401 0.000000 40 H 6.564854 6.320948 4.954605 4.299223 0.000000 41 H 4.165129 4.771859 4.293353 4.954501 2.479074 42 H 2.498140 7.499389 8.825791 10.684639 8.971271 43 H 3.209686 6.966426 8.491368 10.557096 9.544198 41 42 43 41 H 0.000000 42 H 6.631359 0.000000 43 H 7.174279 1.778603 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): 0.3240875 0.0641934 0.0618321 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 2862.2133429553 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 = 2862.1792507305 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000009 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2239 2156. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2350 1836. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001203 -0.000000242 0.000000108 2 9 -0.000000245 -0.000001781 0.000000018 3 9 -0.000001116 0.000000771 -0.000000096 4 8 0.000000980 0.000000402 0.000000037 5 1 0.000001076 0.000000483 0.000000089 6 7 0.000000056 0.000001352 -0.000000055 7 7 0.000000677 0.000001023 0.000000037 8 7 0.000000226 0.000001266 0.000000003 9 7 0.000000032 0.000000027 -0.000000017 10 7 -0.000000820 -0.000001038 -0.000000017 11 6 0.000000596 0.000001067 0.000000036 12 6 -0.000000189 0.000001486 -0.000000064 13 6 0.000000168 0.000001346 -0.000000025 14 6 0.000000292 0.000000622 0.000000006 15 6 -0.000000236 0.000000103 0.000000000 16 6 -0.000000014 -0.000000647 0.000000031 17 6 -0.000000487 -0.000001146 -0.000000022 18 6 -0.000001194 -0.000001010 -0.000000079 19 6 -0.000001384 -0.000000357 -0.000000097 20 6 -0.000000963 0.000000160 -0.000000064 21 6 0.000000026 0.000000434 -0.000000004 22 6 0.000000354 0.000000089 0.000000014 23 6 0.000001109 -0.000000521 0.000000092 24 6 0.000000466 -0.000000355 0.000000040 25 6 0.000000190 -0.000000487 0.000000029 26 6 0.000000666 -0.000000739 0.000000081 27 6 0.000000406 -0.000000824 0.000000083 28 6 -0.000000341 -0.000000776 0.000000017 29 6 -0.000000821 -0.000000537 -0.000000027 30 6 -0.000000541 -0.000000375 -0.000000037 31 6 -0.000000585 -0.000000940 -0.000000093 32 1 0.000000925 0.000000842 0.000000053 33 1 -0.000000666 0.000001774 -0.000000083 34 1 0.000000522 -0.000000753 0.000000052 35 1 -0.000001507 -0.000001418 -0.000000089 36 1 -0.000000386 0.000000785 -0.000000046 37 1 0.000001511 -0.000000782 0.000000131 38 1 0.000001210 -0.000000802 0.000000114 39 1 0.000000751 -0.000001058 0.000000084 40 1 -0.000001342 -0.000000458 -0.000000105 41 1 -0.000000862 -0.000000196 -0.000000078 42 1 -0.000000321 0.000001533 -0.000000058 43 1 0.000000576 0.000001678 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001781 RMS 0.000000700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000067 Search for a local minimum. Step number 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 76 158 DE= -3.46D-11 DEPred=-3.08D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 4.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00316 0.00372 0.00415 0.00765 0.00917 Eigenvalues --- 0.01339 0.01569 0.01665 0.01732 0.01820 Eigenvalues --- 0.01942 0.01977 0.01990 0.02040 0.02108 Eigenvalues --- 0.02137 0.02153 0.02173 0.02196 0.02204 Eigenvalues --- 0.02212 0.02236 0.02258 0.02326 0.02383 Eigenvalues --- 0.02485 0.02550 0.02593 0.02623 0.02988 Eigenvalues --- 0.03245 0.03831 0.04793 0.05379 0.05519 Eigenvalues --- 0.05805 0.06006 0.06537 0.07022 0.07492 Eigenvalues --- 0.07599 0.08081 0.09273 0.11089 0.12335 Eigenvalues --- 0.13223 0.15024 0.15757 0.15836 0.15908 Eigenvalues --- 0.15992 0.15999 0.16006 0.16018 0.16186 Eigenvalues --- 0.16539 0.17370 0.19252 0.20351 0.21244 Eigenvalues --- 0.22005 0.22578 0.22869 0.23068 0.23856 Eigenvalues --- 0.24076 0.24513 0.24863 0.24994 0.25010 Eigenvalues --- 0.25900 0.25995 0.26134 0.26904 0.28115 Eigenvalues --- 0.29497 0.30000 0.31078 0.31336 0.32764 Eigenvalues --- 0.33215 0.33525 0.34400 0.34750 0.34958 Eigenvalues --- 0.35085 0.35226 0.35297 0.35398 0.35420 Eigenvalues --- 0.35453 0.35514 0.35664 0.35857 0.36030 Eigenvalues --- 0.36132 0.36476 0.36913 0.40545 0.42401 Eigenvalues --- 0.42545 0.43612 0.44673 0.45857 0.46598 Eigenvalues --- 0.47070 0.47934 0.48230 0.49824 0.50343 Eigenvalues --- 0.51001 0.52024 0.52319 0.52926 0.54256 Eigenvalues --- 0.54543 0.57086 0.57909 0.58726 0.60565 Eigenvalues --- 0.64509 0.68232 1.28538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.16482550D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.15756956D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29373 R2 3.24114 -0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 -0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 -0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 -0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 -0.00000 0.00000 -0.00000 -0.00000 2.95666 R22 2.78150 0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 -0.00000 0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 0.00000 0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 0.00000 0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 -0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 -0.00000 0.00000 0.00000 0.00000 2.54469 R30 2.05629 -0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 -0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 0.00000 0.00000 0.00000 0.00000 2.79109 R33 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 -0.00000 0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 -0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86619 -0.00000 0.00000 -0.00000 -0.00000 1.86619 A3 1.79354 -0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 -0.00000 0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 -0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A11 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A12 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 -0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 -0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90441 0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 -0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 0.00000 0.00000 0.00000 0.00000 2.01215 A23 2.00480 0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11732 0.00000 0.00000 -0.00000 -0.00000 2.11732 A25 2.10779 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.538953D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675955 5.266856 7.282240 2 9 0 -1.112103 8.030635 3.892214 3 9 0 3.895943 9.709989 3.958767 4 8 0 3.114742 5.646226 4.846705 5 1 0 3.306522 5.419900 3.914983 6 7 0 5.274107 7.430745 0.934994 7 7 0 4.410468 6.014537 2.459418 8 7 0 4.980437 7.078947 3.073786 9 7 0 2.050517 7.512675 8.466843 10 7 0 -0.484173 9.387379 15.401910 11 6 0 4.610215 6.276202 1.179758 12 6 0 5.484061 7.909603 2.148436 13 6 0 4.949456 7.185133 4.522142 14 6 0 3.544679 6.939799 5.041685 15 6 0 2.434319 8.036710 4.932851 16 6 0 1.071793 7.565211 4.585917 17 6 0 0.122057 8.444073 4.215680 18 6 0 0.362463 9.864363 4.399299 19 6 0 1.650051 10.255209 4.347611 20 6 0 2.671544 9.404772 4.441690 21 6 0 3.085502 7.562552 6.293822 22 6 0 2.306308 6.890289 7.353250 23 6 0 1.026395 5.483210 8.854806 24 6 0 1.324880 6.728193 9.334692 25 6 0 0.937752 7.281967 10.646723 26 6 0 0.400445 6.469914 11.652764 27 6 0 0.031015 7.006637 12.875495 28 6 0 0.201110 8.375251 13.112430 29 6 0 0.743864 9.195437 12.117777 30 6 0 1.107954 8.648387 10.897388 31 6 0 -0.177922 8.935550 14.378852 32 1 0 4.264297 5.609208 0.403769 33 1 0 5.980282 8.834793 2.399918 34 1 0 0.846359 6.508853 4.649422 35 1 0 -0.458736 10.489160 4.744720 36 1 0 3.720714 8.340002 6.705883 37 1 0 0.459373 4.694680 9.327259 38 1 0 0.277681 5.404627 11.490635 39 1 0 -0.382952 6.371194 13.650084 40 1 0 0.876290 10.255218 12.303987 41 1 0 1.529209 9.276683 10.121792 42 1 0 5.323230 8.167781 4.797224 43 1 0 5.598897 6.417446 4.951375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186907 0.000000 3 F 5.976223 5.282535 0.000000 4 O 2.854095 4.945975 4.232360 0.000000 5 H 3.744408 5.132319 4.330611 0.977809 0.000000 6 N 7.610298 7.063193 4.029577 4.811325 4.098197 7 N 5.594300 6.051144 4.021088 2.741113 1.921187 8 N 5.649280 6.220496 2.980218 2.945632 2.502407 9 N 2.566571 5.585488 5.343830 4.209703 5.164948 10 N 9.358093 11.606384 12.257039 11.762685 12.730269 11 C 6.846090 6.571178 4.474815 4.009964 3.148702 12 C 6.916772 6.823839 3.006793 4.244668 3.749798 13 C 4.691880 6.152575 2.793238 2.416558 2.486750 14 C 3.363177 4.919027 2.995003 1.377024 1.906901 15 C 3.710368 3.695953 2.425911 2.486927 2.940151 16 C 3.594107 2.338214 3.601278 2.814987 3.169625 17 C 4.681142 1.341161 3.988829 4.145154 4.401915 18 C 5.583339 2.407080 3.564180 5.056470 5.353064 19 C 5.787606 3.575697 2.343607 4.861804 5.129452 20 C 5.116861 4.062777 1.351119 3.806196 4.069376 21 C 2.869497 4.858673 3.274260 2.401521 3.209156 22 C 1.742964 4.996468 4.690432 2.912735 3.870937 23 C 1.715139 5.974099 7.076097 4.522459 5.441032 24 C 2.543879 6.103753 6.663485 4.951392 5.917076 25 C 3.990659 7.098295 7.705513 6.407428 7.375275 26 C 4.709115 8.059143 9.050645 7.373487 8.331931 27 C 6.084174 9.113430 10.087309 8.707557 9.671476 28 C 6.769668 9.319638 9.961067 9.179271 10.147448 29 C 6.299601 8.512418 8.761838 8.431278 9.386572 30 C 4.982637 7.374465 7.552770 7.046341 8.000675 31 C 8.201103 10.566983 11.214914 10.607691 11.575565 32 H 7.357314 6.851148 5.439678 4.589393 3.644419 33 H 7.422565 7.292156 2.745988 4.936096 4.594117 34 H 3.026965 2.593213 4.474844 2.434873 2.788839 35 H 6.186144 2.682909 4.493112 6.019481 6.368911 36 H 3.735968 5.600764 3.074770 3.328689 4.060502 37 H 2.447358 6.567941 8.110736 5.294506 6.158323 38 H 4.436749 8.158641 9.399840 7.228353 8.158714 39 H 6.782927 9.924788 11.107570 9.500469 10.454156 40 H 7.123284 8.925267 8.891472 9.047902 9.983072 41 H 4.915619 6.880174 6.616045 6.597020 7.520511 42 H 5.281409 6.500104 2.262424 3.352328 3.520840 43 H 4.705982 6.982959 3.837469 2.603222 2.706324 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354725 0.000000 9 N 8.193106 6.625929 6.152854 0.000000 10 N 15.693242 14.242250 13.681136 7.618026 0.000000 11 C 1.354116 1.321324 2.090168 7.821926 15.424066 12 C 1.321297 2.200134 1.341603 7.202016 14.610209 13 C 3.610174 2.432208 1.452575 4.906301 12.358946 14 C 4.482952 2.876422 2.439957 3.780531 11.382292 15 C 4.941098 3.756623 3.294867 3.593190 10.951854 16 C 5.568371 4.251275 4.219063 4.002780 11.078223 17 C 6.191393 5.232358 5.174103 4.760130 11.242289 18 C 6.484454 5.913598 5.553487 4.992482 11.045440 19 C 5.723402 5.400785 4.775222 4.964870 11.291836 20 C 4.792393 4.294992 3.551283 4.490830 11.405493 21 C 5.790026 4.342182 3.767398 2.407426 9.951374 22 C 7.091821 5.398521 5.049790 1.301108 8.877115 23 C 9.195616 7.255015 7.183385 2.306094 7.771031 24 C 9.308324 7.569647 7.258449 1.376635 6.866955 25 C 10.636906 8.983212 8.586844 2.458323 5.391330 26 C 11.812975 10.040183 9.744030 3.736333 4.832209 27 C 13.047813 11.342774 10.980688 4.875518 3.509433 28 C 13.225631 11.695226 11.193603 5.074034 2.595330 29 C 12.193928 10.809533 10.208911 4.227097 3.511473 30 C 10.866865 9.436265 8.869499 2.843557 4.834428 31 C 14.585142 13.101853 12.564242 6.476293 1.159563 32 H 2.149398 2.100321 3.130811 8.575381 16.179208 33 H 2.148496 3.228266 2.129973 7.348375 14.530875 34 H 5.852505 4.212284 4.460744 4.126785 11.210362 35 H 7.532158 6.996714 6.633716 5.386095 10.714022 36 H 6.045075 4.890400 4.045899 2.564177 9.715912 37 H 10.054742 8.032460 8.076551 3.348605 7.733892 38 H 11.852889 9.950618 9.785838 4.090249 5.633898 39 H 13.957022 12.179289 11.879602 5.838728 3.489486 40 H 12.512891 11.286688 10.589114 4.860456 3.493012 41 H 10.091035 8.812220 8.149565 2.474337 5.652045 42 H 3.932233 3.306801 2.067198 4.960434 12.152066 43 H 4.154947 2.790081 2.084567 5.113613 12.451423 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060814 3.615607 1.517732 0.000000 15 C 4.681839 4.131592 2.686965 1.564595 0.000000 16 C 5.077784 5.052526 3.896767 2.591145 1.482953 17 C 5.836099 5.771502 4.998263 3.828768 2.454961 18 C 6.425243 5.926064 5.313556 4.369466 2.813820 19 C 5.884757 5.003786 4.510200 3.881147 2.424731 20 C 4.917987 3.924894 3.181533 2.682992 1.472790 21 C 5.489362 4.801850 2.599158 1.471908 1.581489 22 C 6.617938 6.182816 3.884371 2.622851 2.681231 23 C 8.507582 8.410325 6.087604 4.796175 4.887160 24 C 8.803447 8.386704 6.042101 4.837582 4.724328 25 C 10.204017 9.658351 7.322133 6.191090 5.954635 26 C 11.289090 10.874195 8.488275 7.335760 7.193659 27 C 12.581449 12.067347 9.695433 8.585970 8.361968 28 C 12.893210 12.179309 9.887174 8.853073 8.485714 29 C 11.962896 11.113533 8.911902 7.937478 7.471509 30 C 10.598369 9.810213 7.585645 6.568573 6.140773 31 C 14.290363 13.516423 11.247608 10.248096 9.841679 32 H 1.080138 3.134246 4.462508 4.878379 5.454738 33 H 3.148374 1.079563 2.878857 4.062277 4.430185 34 H 5.124384 5.452092 4.160404 2.760529 2.221777 35 H 7.493480 6.979372 6.341505 5.358497 3.797325 36 H 5.965613 4.905605 2.759031 2.181997 2.211434 37 H 9.279681 9.333741 7.032237 5.738103 5.863480 38 H 11.218052 10.984443 8.576455 7.390466 7.388063 39 H 13.433160 13.002940 10.602660 9.479142 9.311343 40 H 12.390450 11.395994 9.304473 8.417442 7.853845 41 H 9.922472 9.004675 6.886853 5.943958 5.411272 42 H 4.143975 2.666197 1.086726 2.175073 2.895061 43 H 3.901607 3.177451 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373265 1.346594 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640448 3.725286 4.037635 3.619207 2.644906 22 C 3.104461 4.126686 4.620549 4.559301 3.864350 23 C 4.749758 5.577277 6.283856 6.593612 6.128682 24 C 4.828615 5.531303 5.926206 6.116907 5.737512 25 C 6.068901 6.585906 6.784544 7.001882 6.783419 26 C 7.182668 7.699677 8.008526 8.321973 8.109924 27 C 8.373310 8.778775 8.951109 9.268187 9.157101 28 C 8.609046 8.897367 8.840935 9.080513 9.074397 29 C 7.713241 7.962055 7.756793 7.894287 7.917202 30 C 6.403846 6.757141 6.652783 6.765746 6.685280 31 C 9.967005 10.179469 10.037240 10.281477 10.348276 32 H 5.613233 6.302799 7.021033 6.631252 5.766105 33 H 5.521203 6.145604 6.051234 4.956005 3.929562 34 H 1.082010 2.111355 3.399435 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377473 4.349926 3.676562 2.713128 37 H 5.576319 6.348226 7.142815 7.558710 7.137748 38 H 7.278316 7.885900 8.377558 8.742674 8.450998 39 H 9.257488 9.672633 9.916395 10.283709 10.164992 40 H 8.175755 8.322849 7.931008 7.993912 8.109372 41 H 5.812424 6.128252 5.869718 5.857754 5.795247 42 H 4.299122 5.240871 5.257941 4.248735 2.947539 43 H 4.684613 5.885936 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540541 1.475790 0.000000 26 C 6.092754 4.721743 3.032156 2.508934 1.400089 27 C 7.277180 5.973749 4.413338 3.780066 2.421859 28 C 7.448060 6.309130 5.212711 4.271646 2.796001 29 C 6.485988 5.518664 4.950498 3.764364 2.421355 30 C 5.126651 4.133748 3.767909 2.485200 1.399609 31 C 8.826254 7.727456 6.624509 5.707398 4.231767 32 H 6.316473 7.332815 9.050961 9.468563 10.898721 33 H 5.016058 6.466427 8.799981 8.614036 9.790208 34 H 2.971210 3.096390 4.332390 4.714748 6.047617 35 H 4.850400 5.234670 6.645145 6.196290 6.860752 36 H 1.085227 2.126334 4.476436 3.904944 4.939082 37 H 4.931834 3.482611 1.080050 2.210053 2.943447 38 H 6.288670 4.841537 2.741231 2.737982 2.161548 39 H 8.219738 6.866709 5.076364 4.654755 3.404988 40 H 6.946449 6.154469 5.889944 4.632262 3.404487 41 H 4.473661 3.736787 4.030944 2.675085 2.145756 42 H 2.759264 4.155367 6.491046 6.216738 7.364354 43 H 3.070927 4.102893 6.084188 6.130029 7.410172 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722436 32 H 11.925186 13.244524 13.626097 12.746469 11.371681 33 H 11.060850 12.184976 12.180636 11.044769 9.797005 34 H 7.017632 8.281355 8.690356 7.937542 6.609320 35 H 8.038260 8.858743 8.655783 7.581685 6.610469 36 H 6.244442 7.311351 7.309767 6.235543 4.948770 37 H 2.926244 4.256596 5.285907 5.303276 4.303227 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084041 2.155561 3.405000 3.871143 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609007 9.726985 9.768408 8.695813 7.430446 43 H 8.481467 9.702584 9.978573 9.090979 7.778222 31 32 33 34 35 31 C 0.000000 32 H 15.036648 0.000000 33 H 13.469539 4.163366 0.000000 34 H 10.079673 5.524240 6.068561 0.000000 35 H 9.762637 8.060076 7.049537 4.189892 0.000000 36 H 8.627195 6.889801 4.887924 3.980459 5.092430 37 H 6.626441 9.743843 9.777987 5.032211 7.444367 38 H 4.584408 11.783614 11.266181 6.953050 8.479515 39 H 2.673773 14.058535 13.157747 9.085267 9.811672 40 H 2.675435 13.216625 11.232049 8.522236 7.679814 41 H 4.599264 10.741091 8.923825 6.170413 5.859602 42 H 11.075185 5.193273 2.573655 4.776637 6.230786 43 H 11.339745 4.807819 3.535386 4.762998 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549444 0.000000 38 H 6.585192 2.284126 0.000000 39 H 8.302904 4.712433 2.456401 0.000000 40 H 6.564874 6.320943 4.954605 4.299222 0.000000 41 H 4.165153 4.771854 4.293353 4.954501 2.479075 42 H 2.498139 7.499384 8.825777 10.684632 8.971296 43 H 3.209688 6.966419 8.491353 10.557092 9.544235 41 42 43 41 H 0.000000 42 H 6.631386 0.000000 43 H 7.174316 1.778603 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): 0.3240883 0.0641935 0.0618320 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 2862.2137337476 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 = 2862.1796415072 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 946. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1772 1248. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2137. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-15 for 2245 2154. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001220 -0.000000158 0.000000073 2 9 -0.000000258 -0.000001767 0.000000028 3 9 -0.000001100 0.000000767 -0.000000086 4 8 0.000000902 0.000000431 0.000000155 5 1 0.000001111 0.000000458 -0.000000060 6 7 -0.000000010 0.000001261 0.000000125 7 7 0.000000822 0.000000941 0.000000033 8 7 0.000000239 0.000001257 0.000000020 9 7 0.000000058 -0.000000015 0.000000001 10 7 -0.000000810 -0.000001052 -0.000000073 11 6 0.000000578 0.000001036 -0.000000094 12 6 -0.000000293 0.000001708 -0.000000054 13 6 0.000000173 0.000001320 -0.000000025 14 6 0.000000396 0.000000744 -0.000000061 15 6 -0.000000382 -0.000000006 0.000000063 16 6 0.000000076 -0.000000707 -0.000000005 17 6 -0.000000483 -0.000001098 -0.000000038 18 6 -0.000001195 -0.000001020 -0.000000026 19 6 -0.000001409 -0.000000450 -0.000000071 20 6 -0.000000911 0.000000231 -0.000000164 21 6 -0.000000025 0.000000454 -0.000000025 22 6 0.000000393 0.000000067 0.000000004 23 6 0.000001078 -0.000000551 0.000000156 24 6 0.000000445 -0.000000328 0.000000044 25 6 0.000000210 -0.000000533 0.000000025 26 6 0.000000587 -0.000000720 0.000000088 27 6 0.000000373 -0.000001004 -0.000000054 28 6 -0.000000332 -0.000000715 0.000000025 29 6 -0.000000704 -0.000000546 -0.000000148 30 6 -0.000000469 -0.000000327 -0.000000015 31 6 -0.000000639 -0.000000866 0.000000088 32 1 0.000000957 0.000000810 0.000000059 33 1 -0.000000693 0.000001808 -0.000000107 34 1 0.000000525 -0.000000748 0.000000097 35 1 -0.000001505 -0.000001414 -0.000000069 36 1 -0.000000382 0.000000794 -0.000000064 37 1 0.000001494 -0.000000775 0.000000133 38 1 0.000001151 -0.000000783 0.000000092 39 1 0.000000668 -0.000001058 0.000000087 40 1 -0.000001287 -0.000000431 -0.000000073 41 1 -0.000000823 -0.000000211 -0.000000036 42 1 -0.000000302 0.000001519 -0.000000065 43 1 0.000000555 0.000001678 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001808 RMS 0.000000700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000043 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 76 159 DE= 3.64D-12 DEPred=-2.54D-11 R=-1.43D-01 Trust test=-1.43D-01 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00311 0.00363 0.00424 0.00763 0.00912 Eigenvalues --- 0.01339 0.01570 0.01658 0.01730 0.01820 Eigenvalues --- 0.01940 0.01977 0.01987 0.02043 0.02107 Eigenvalues --- 0.02136 0.02153 0.02173 0.02199 0.02206 Eigenvalues --- 0.02213 0.02236 0.02260 0.02325 0.02383 Eigenvalues --- 0.02486 0.02550 0.02594 0.02622 0.02992 Eigenvalues --- 0.03228 0.03838 0.04803 0.05355 0.05519 Eigenvalues --- 0.05803 0.06016 0.06538 0.07015 0.07495 Eigenvalues --- 0.07601 0.08081 0.09273 0.11104 0.12327 Eigenvalues --- 0.13207 0.15044 0.15764 0.15839 0.15907 Eigenvalues --- 0.15992 0.15999 0.16006 0.16019 0.16185 Eigenvalues --- 0.16558 0.17381 0.19290 0.20375 0.21244 Eigenvalues --- 0.22005 0.22578 0.22869 0.23066 0.23859 Eigenvalues --- 0.24077 0.24515 0.24863 0.25000 0.25025 Eigenvalues --- 0.25900 0.25995 0.26180 0.26901 0.28122 Eigenvalues --- 0.29530 0.30004 0.31114 0.31338 0.32784 Eigenvalues --- 0.33232 0.33537 0.34400 0.34752 0.34957 Eigenvalues --- 0.35084 0.35228 0.35298 0.35402 0.35420 Eigenvalues --- 0.35454 0.35516 0.35669 0.35857 0.36030 Eigenvalues --- 0.36137 0.36473 0.36896 0.40529 0.42390 Eigenvalues --- 0.42545 0.43650 0.44717 0.45856 0.46598 Eigenvalues --- 0.47138 0.47935 0.48229 0.49858 0.50330 Eigenvalues --- 0.51004 0.52039 0.52441 0.52932 0.54259 Eigenvalues --- 0.54665 0.57086 0.57916 0.58727 0.60554 Eigenvalues --- 0.64510 0.68247 1.28536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-3.21419772D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.11312914D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 -0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 -0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 -0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 -0.00000 0.00000 -0.00000 -0.00000 2.95666 R22 2.78150 0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80238 -0.00000 0.00000 -0.00000 -0.00000 2.80238 R24 2.78317 0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 -0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 -0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 -0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 -0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 -0.00000 0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 -0.00000 0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 -0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 0.00000 0.00000 0.00000 0.00000 1.55291 A2 1.86619 -0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 -0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 -0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90441 -0.00000 0.00000 -0.00000 -0.00000 1.90441 A18 1.95828 -0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 -0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 0.00000 0.00000 0.00000 0.00000 1.97400 A22 2.01215 -0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 -0.00000 0.00000 -0.00000 -0.00000 2.00480 A24 2.11732 0.00000 0.00000 0.00000 0.00000 2.11733 A25 2.10779 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00717 D96 3.13519 -0.00000 0.00000 0.00000 0.00000 3.13519 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D100 -0.01127 0.00000 0.00000 0.00000 0.00000 -0.01127 D101 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13370 0.00000 0.00000 0.00000 0.00000 3.13370 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.521946D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675953 5.266859 7.282236 2 9 0 -1.112106 8.030632 3.892218 3 9 0 3.895937 9.709994 3.958766 4 8 0 3.114743 5.646230 4.846704 5 1 0 3.306533 5.419899 3.914984 6 7 0 5.274099 7.430742 0.934993 7 7 0 4.410489 6.014524 2.459424 8 7 0 4.980440 7.078946 3.073786 9 7 0 2.050519 7.512676 8.466843 10 7 0 -0.484169 9.387377 15.401911 11 6 0 4.610229 6.276187 1.179762 12 6 0 5.484046 7.909609 2.148432 13 6 0 4.949456 7.185138 4.522142 14 6 0 3.544679 6.939803 5.041684 15 6 0 2.434317 8.036712 4.932850 16 6 0 1.071792 7.565211 4.585916 17 6 0 0.122054 8.444072 4.215682 18 6 0 0.362457 9.864362 4.399303 19 6 0 1.650045 10.255210 4.347613 20 6 0 2.671540 9.404774 4.441690 21 6 0 3.085501 7.562555 6.293821 22 6 0 2.306308 6.890291 7.353249 23 6 0 1.026393 5.483212 8.854803 24 6 0 1.324880 6.728194 9.334691 25 6 0 0.937753 7.281966 10.646722 26 6 0 0.400431 6.469916 11.652758 27 6 0 0.031002 7.006639 12.875489 28 6 0 0.201113 8.375250 13.112430 29 6 0 0.743881 9.195433 12.117783 30 6 0 1.107970 8.648383 10.897393 31 6 0 -0.177918 8.935549 14.378853 32 1 0 4.264322 5.609184 0.403777 33 1 0 5.980252 8.834809 2.399909 34 1 0 0.846359 6.508853 4.649421 35 1 0 -0.458742 10.489158 4.744726 36 1 0 3.720711 8.340007 6.705882 37 1 0 0.459370 4.694681 9.327255 38 1 0 0.277654 5.404631 11.490624 39 1 0 -0.382977 6.371197 13.650074 40 1 0 0.876318 10.255212 12.303998 41 1 0 1.529235 9.276678 10.121801 42 1 0 5.323228 8.167788 4.797222 43 1 0 5.598898 6.417454 4.951379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186901 0.000000 3 F 5.976222 5.282535 0.000000 4 O 2.854095 4.945976 4.232360 0.000000 5 H 3.744409 5.132330 4.330615 0.977809 0.000000 6 N 7.610292 7.063191 4.029581 4.811318 4.098189 7 N 5.594302 6.051169 4.021106 2.741114 1.921186 8 N 5.649279 6.220503 2.980226 2.945630 2.502403 9 N 2.566571 5.585487 5.343831 4.209703 5.164949 10 N 9.358094 11.606382 12.257038 11.762685 12.730271 11 C 6.846087 6.571195 4.474830 4.009961 3.148697 12 C 6.916766 6.823830 3.006790 4.244662 3.749791 13 C 4.691880 6.152577 2.793240 2.416558 2.486747 14 C 3.363177 4.919027 2.995004 1.377024 1.906902 15 C 3.710366 3.695953 2.425911 2.486927 2.940156 16 C 3.594103 2.338214 3.601278 2.814987 3.169634 17 C 4.681137 1.341161 3.988829 4.145154 4.401925 18 C 5.583334 2.407080 3.564180 5.056469 5.353073 19 C 5.787602 3.575697 2.343607 4.861803 5.129459 20 C 5.116859 4.062777 1.351119 3.806195 4.069382 21 C 2.869497 4.858672 3.274260 2.401521 3.209158 22 C 1.742964 4.996466 4.690432 2.912735 3.870939 23 C 1.715139 5.974093 7.076096 4.522459 5.441034 24 C 2.543879 6.103750 6.663485 4.951392 5.917077 25 C 3.990659 7.098292 7.705513 6.407428 7.375277 26 C 4.709115 8.059131 9.050645 7.373488 8.331933 27 C 6.084174 9.113420 10.087308 8.707558 9.671478 28 C 6.769668 9.319637 9.961066 9.179271 10.147450 29 C 6.299601 8.512425 8.761837 8.431277 9.386573 30 C 4.982637 7.374472 7.552769 7.046340 8.000677 31 C 8.201103 10.566982 11.214913 10.607691 11.575567 32 H 7.357313 6.851176 5.439697 4.589390 3.644416 33 H 7.422558 7.292134 2.745970 4.936089 4.594109 34 H 3.026961 2.593214 4.474844 2.434873 2.788848 35 H 6.186137 2.682909 4.493112 6.019480 6.368920 36 H 3.735969 5.600762 3.074770 3.328689 4.060503 37 H 2.447358 6.567933 8.110735 5.294506 6.158324 38 H 4.436749 8.158621 9.399840 7.228355 8.158716 39 H 6.782927 9.924772 11.107569 9.500470 10.454157 40 H 7.123284 8.925281 8.891471 9.047900 9.983073 41 H 4.915619 6.880191 6.616044 6.597018 7.520513 42 H 5.281411 6.500105 2.262424 3.352329 3.520838 43 H 4.705982 6.982961 3.837470 2.603223 2.706320 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193103 6.625934 6.152854 0.000000 10 N 15.693241 14.242254 13.681136 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821928 15.424069 12 C 1.321297 2.200134 1.341604 7.202012 14.610206 13 C 3.610174 2.432207 1.452574 4.906300 12.358945 14 C 4.482948 2.876427 2.439957 3.780531 11.382291 15 C 4.941095 3.756639 3.294871 3.593191 10.951854 16 C 5.568367 4.251294 4.219066 4.002781 11.078224 17 C 6.191392 5.232382 5.174109 4.760130 11.242289 18 C 6.484456 5.913624 5.553494 4.992481 11.045438 19 C 5.723405 5.400809 4.775229 4.964869 11.291834 20 C 4.792394 4.295012 3.551289 4.490831 11.405492 21 C 5.790024 4.342188 3.767399 2.407426 9.951373 22 C 7.091818 5.398525 5.049789 1.301108 8.877115 23 C 9.195611 7.255017 7.183384 2.306094 7.771032 24 C 9.308321 7.569650 7.258449 1.376635 6.866955 25 C 10.636904 8.983216 8.586844 2.458323 5.391330 26 C 11.812972 10.040186 9.744032 3.736334 4.832209 27 C 13.047811 11.342778 10.980689 4.875519 3.509434 28 C 13.225629 11.695231 11.193603 5.074034 2.595330 29 C 12.193925 10.809538 10.208910 4.227096 3.511473 30 C 10.866863 9.436269 8.869498 2.843555 4.834429 31 C 14.585140 13.101857 12.564242 6.476293 1.159563 32 H 2.149398 2.100321 3.130811 8.575386 16.179213 33 H 2.148496 3.228266 2.129973 7.348368 14.530868 34 H 5.852498 4.212300 4.460746 4.126787 11.210364 35 H 7.532160 6.996739 6.633723 5.386092 10.714018 36 H 6.045075 4.890406 4.045900 2.564177 9.715911 37 H 10.054736 8.032461 8.076550 3.348605 7.733893 38 H 11.852887 9.950621 9.785841 4.090251 5.633898 39 H 13.957020 12.179293 11.879604 5.838729 3.489486 40 H 12.512889 11.286693 10.589112 4.860454 3.493012 41 H 10.091033 8.812225 8.149562 2.474334 5.652045 42 H 3.932233 3.306802 2.067198 4.960435 12.152066 43 H 4.154949 2.790073 2.084566 5.113609 12.451417 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060815 3.615601 1.517732 0.000000 15 C 4.681849 4.131584 2.686966 1.564595 0.000000 16 C 5.077795 5.052517 3.896768 2.591145 1.482953 17 C 5.836116 5.771493 4.998264 3.828768 2.454961 18 C 6.425263 5.926057 5.313557 4.369466 2.813820 19 C 5.884776 5.003779 4.510201 3.881146 2.424731 20 C 4.918002 3.924888 3.181535 2.682992 1.472790 21 C 5.489366 4.801845 2.599157 1.471908 1.581489 22 C 6.617939 6.182811 3.884370 2.622851 2.681231 23 C 8.507581 8.410320 6.087604 4.796176 4.887159 24 C 8.803448 8.386699 6.042100 4.837582 4.724328 25 C 10.204019 9.658347 7.322132 6.191090 5.954635 26 C 11.289091 10.874193 8.488278 7.335762 7.193657 27 C 12.581451 12.067344 9.695435 8.585971 8.361966 28 C 12.893213 12.179305 9.887172 8.853073 8.485714 29 C 11.962899 11.113527 8.911897 7.937476 7.471511 30 C 10.598372 9.810207 7.585640 6.568572 6.140775 31 C 14.290366 13.516420 11.247607 10.248096 9.841680 32 H 1.080138 3.134247 4.462508 4.878382 5.454751 33 H 3.148375 1.079563 2.878858 4.062269 4.430169 34 H 5.124391 5.452083 4.160405 2.760529 2.221777 35 H 7.493500 6.979365 6.341506 5.358496 3.797324 36 H 5.965617 4.905603 2.759031 2.181997 2.211434 37 H 9.279678 9.333736 7.032237 5.738103 5.863478 38 H 11.218052 10.984443 8.576461 7.390469 7.388061 39 H 13.433160 13.002939 10.602663 9.479144 9.311341 40 H 12.390454 11.395988 9.304466 8.417440 7.853848 41 H 9.922476 9.004667 6.886845 5.943955 5.411276 42 H 4.143975 2.666197 1.086726 2.175073 2.895062 43 H 3.901604 3.177456 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640448 3.725285 4.037633 3.619206 2.644906 22 C 3.104461 4.126685 4.620547 4.559299 3.864350 23 C 4.749755 5.577272 6.283850 6.593608 6.128680 24 C 4.828614 5.531300 5.926202 6.116905 5.737512 25 C 6.068901 6.585904 6.784540 7.001879 6.783418 26 C 7.182663 7.699668 8.008515 8.321967 8.109922 27 C 8.373306 8.778767 8.951099 9.268181 9.157099 28 C 8.609047 8.897365 8.840932 9.080511 9.074396 29 C 7.713246 7.962061 7.756797 7.894289 7.917203 30 C 6.403851 6.757147 6.652787 6.765749 6.685281 31 C 9.967006 10.179468 10.037237 10.281475 10.348275 32 H 5.613251 6.302825 7.021062 6.631278 5.766126 33 H 5.521185 6.145583 6.051212 4.955984 3.929543 34 H 1.082010 2.111355 3.399435 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480134 4.377471 4.349923 3.676560 2.713126 37 H 5.576316 6.348220 7.142808 7.558705 7.137746 38 H 7.278307 7.885885 8.377543 8.742664 8.450994 39 H 9.257482 9.672621 9.916382 10.283701 10.164988 40 H 8.175763 8.322860 7.931017 7.993917 8.109374 41 H 5.812435 6.128265 5.869731 5.857762 5.795251 42 H 4.299123 5.240871 5.257941 4.248735 2.947539 43 H 4.684613 5.885937 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540541 1.475790 0.000000 26 C 6.092755 4.721743 3.032156 2.508934 1.400089 27 C 7.277180 5.973750 4.413338 3.780066 2.421859 28 C 7.448060 6.309130 5.212712 4.271646 2.796001 29 C 6.485986 5.518663 4.950499 3.764364 2.421355 30 C 5.126649 4.133747 3.767909 2.485200 1.399609 31 C 8.826254 7.727456 6.624510 5.707398 4.231768 32 H 6.316478 7.332818 9.050961 9.468565 10.898724 33 H 5.016050 6.466420 8.799975 8.614030 9.790201 34 H 2.971210 3.096390 4.332388 4.714748 6.047617 35 H 4.850397 5.234667 6.645137 6.196284 6.860746 36 H 1.085227 2.126334 4.476437 3.904944 4.939082 37 H 4.931834 3.482611 1.080050 2.210053 2.943448 38 H 6.288672 4.841538 2.741229 2.737982 2.161548 39 H 8.219740 6.866710 5.076363 4.654755 3.404988 40 H 6.946446 6.154468 5.889945 4.632262 3.404487 41 H 4.473658 3.736786 4.030946 2.675085 2.145756 42 H 2.759264 4.155367 6.491048 6.216739 7.364355 43 H 3.070924 4.102890 6.084187 6.130026 7.410169 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925187 13.244526 13.626102 12.746476 11.371688 33 H 11.060847 12.184972 12.180630 11.044759 9.796996 34 H 7.017627 8.281352 8.690357 7.937547 6.609326 35 H 8.038245 8.858730 8.655778 7.581688 6.610473 36 H 6.244444 7.311353 7.309766 6.235540 4.948766 37 H 2.926243 4.256596 5.285908 5.303278 4.303228 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871143 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609011 9.726989 9.768408 8.695809 7.430442 43 H 8.481468 9.702584 9.978568 9.090969 7.778212 31 32 33 34 35 31 C 0.000000 32 H 15.036654 0.000000 33 H 13.469532 4.163366 0.000000 34 H 10.079675 5.524253 6.068544 0.000000 35 H 9.762632 8.060106 7.049516 4.189892 0.000000 36 H 8.627194 6.889806 4.887919 3.980459 5.092426 37 H 6.626442 9.743841 9.777981 5.032207 7.444358 38 H 4.584408 11.783613 11.266181 6.953041 8.479495 39 H 2.673774 14.058536 13.157745 9.085260 9.811654 40 H 2.675435 13.216634 11.232037 8.522244 7.679825 41 H 4.599264 10.741099 8.923812 6.170423 5.859616 42 H 11.075185 5.193274 2.573656 4.776637 6.230785 43 H 11.339740 4.807814 3.535397 4.762999 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585198 2.284122 0.000000 39 H 8.302907 4.712432 2.456401 0.000000 40 H 6.564868 6.320945 4.954605 4.299223 0.000000 41 H 4.165145 4.771856 4.293353 4.954501 2.479075 42 H 2.498140 7.499386 8.825785 10.684638 8.971289 43 H 3.209685 6.966419 8.491359 10.557095 9.544222 41 42 43 41 H 0.000000 42 H 6.631378 0.000000 43 H 7.174301 1.778603 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): 0.3240880 0.0641935 0.0618321 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 2862.2135928121 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 = 2862.1795005823 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2512. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1907 1849. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2512. Iteration 1 A^-1*A deviation from orthogonality is 3.46D-15 for 1947 1826. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001217 -0.000000241 0.000000116 2 9 -0.000000218 -0.000001775 0.000000018 3 9 -0.000001170 0.000000737 -0.000000087 4 8 0.000001029 0.000000328 0.000000007 5 1 0.000001038 0.000000527 0.000000150 6 7 0.000000106 0.000001360 0.000000050 7 7 0.000000598 0.000000955 0.000000110 8 7 0.000000216 0.000001303 -0.000000124 9 7 -0.000000000 0.000000056 0.000000047 10 7 -0.000000823 -0.000001054 -0.000000059 11 6 0.000000650 0.000001159 -0.000000025 12 6 -0.000000183 0.000001497 -0.000000166 13 6 0.000000237 0.000001341 0.000000014 14 6 0.000000265 0.000000513 0.000000045 15 6 -0.000000193 0.000000220 -0.000000028 16 6 0.000000007 -0.000000676 0.000000006 17 6 -0.000000586 -0.000001184 0.000000006 18 6 -0.000001170 -0.000000977 -0.000000094 19 6 -0.000001261 -0.000000444 -0.000000075 20 6 -0.000001015 0.000000251 -0.000000083 21 6 0.000000039 0.000000509 -0.000000049 22 6 0.000000318 0.000000035 -0.000000016 23 6 0.000001095 -0.000000482 0.000000142 24 6 0.000000461 -0.000000404 0.000000038 25 6 0.000000202 -0.000000489 -0.000000002 26 6 0.000000660 -0.000000725 0.000000044 27 6 0.000000356 -0.000001020 0.000000035 28 6 -0.000000316 -0.000000840 -0.000000089 29 6 -0.000000716 -0.000000436 -0.000000169 30 6 -0.000000510 -0.000000408 -0.000000043 31 6 -0.000000652 -0.000000806 0.000000173 32 1 0.000000907 0.000000843 0.000000081 33 1 -0.000000695 0.000001717 -0.000000091 34 1 0.000000515 -0.000000774 0.000000054 35 1 -0.000001544 -0.000001414 -0.000000076 36 1 -0.000000371 0.000000751 -0.000000038 37 1 0.000001535 -0.000000757 0.000000107 38 1 0.000001195 -0.000000776 0.000000127 39 1 0.000000726 -0.000001046 0.000000100 40 1 -0.000001336 -0.000000434 -0.000000077 41 1 -0.000000861 -0.000000202 -0.000000036 42 1 -0.000000319 0.000001559 -0.000000063 43 1 0.000000565 0.000001702 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001775 RMS 0.000000701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000056 Search for a local minimum. Step number 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 76 160 DE= 7.28D-12 DEPred=-8.52D-12 R=-8.54D-01 Trust test=-8.54D-01 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00307 0.00346 0.00434 0.00788 0.00919 Eigenvalues --- 0.01342 0.01570 0.01672 0.01736 0.01820 Eigenvalues --- 0.01936 0.01977 0.01989 0.02042 0.02108 Eigenvalues --- 0.02138 0.02154 0.02173 0.02198 0.02205 Eigenvalues --- 0.02212 0.02236 0.02258 0.02328 0.02383 Eigenvalues --- 0.02484 0.02551 0.02593 0.02624 0.02971 Eigenvalues --- 0.03252 0.03821 0.04798 0.05425 0.05525 Eigenvalues --- 0.05806 0.06013 0.06537 0.07032 0.07493 Eigenvalues --- 0.07607 0.08081 0.09273 0.11092 0.12334 Eigenvalues --- 0.13252 0.15029 0.15764 0.15845 0.15909 Eigenvalues --- 0.15991 0.15999 0.16006 0.16021 0.16185 Eigenvalues --- 0.16552 0.17376 0.19268 0.20362 0.21244 Eigenvalues --- 0.22006 0.22579 0.22870 0.23063 0.23858 Eigenvalues --- 0.24076 0.24512 0.24866 0.25000 0.25019 Eigenvalues --- 0.25901 0.25990 0.26148 0.26908 0.28128 Eigenvalues --- 0.29519 0.30000 0.31116 0.31341 0.32756 Eigenvalues --- 0.33216 0.33529 0.34401 0.34755 0.34957 Eigenvalues --- 0.35081 0.35226 0.35298 0.35398 0.35420 Eigenvalues --- 0.35452 0.35517 0.35664 0.35856 0.36031 Eigenvalues --- 0.36133 0.36481 0.36943 0.40475 0.42368 Eigenvalues --- 0.42545 0.43624 0.44719 0.45855 0.46598 Eigenvalues --- 0.47175 0.47931 0.48235 0.49828 0.50335 Eigenvalues --- 0.50998 0.52023 0.52481 0.52923 0.54256 Eigenvalues --- 0.54708 0.57106 0.57919 0.58715 0.60592 Eigenvalues --- 0.64508 0.68293 1.28535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-6.44098169D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.07309741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 0.00000 0.00000 3.29373 R2 3.24114 -0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 -0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 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2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 -0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 -0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86620 -0.00000 0.00000 -0.00000 -0.00000 1.86619 A3 1.79354 -0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 -0.00000 0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A11 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A12 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 -0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 -0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90441 0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 -0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 0.00000 0.00000 0.00000 0.00000 2.01216 A23 2.00480 0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11733 0.00000 0.00000 -0.00000 -0.00000 2.11732 A25 2.10779 0.00000 0.00000 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3.13519 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12396 0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01127 -0.00000 0.00000 -0.00000 -0.00000 -0.01127 D101 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13370 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.676050D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675982 5.266845 7.282248 2 9 0 -1.112106 8.030650 3.892252 3 9 0 3.895946 9.709985 3.958763 4 8 0 3.114741 5.646225 4.846701 5 1 0 3.306517 5.419899 3.914978 6 7 0 5.274098 7.430745 0.934986 7 7 0 4.410457 6.014537 2.459409 8 7 0 4.980433 7.078944 3.073777 9 7 0 2.050523 7.512673 8.466841 10 7 0 -0.484206 9.387389 15.401892 11 6 0 4.610202 6.276204 1.179749 12 6 0 5.484058 7.909599 2.148427 13 6 0 4.949458 7.185127 4.522134 14 6 0 3.544682 6.939796 5.041682 15 6 0 2.434325 8.036710 4.932856 16 6 0 1.071795 7.565217 4.585933 17 6 0 0.122059 8.444083 4.215707 18 6 0 0.362471 9.864372 4.399326 19 6 0 1.650060 10.255214 4.347628 20 6 0 2.671551 9.404772 4.441696 21 6 0 3.085513 7.562547 6.293823 22 6 0 2.306322 6.890284 7.353252 23 6 0 1.026418 5.483201 8.854812 24 6 0 1.324891 6.728189 9.334693 25 6 0 0.937754 7.281965 10.646720 26 6 0 0.400450 6.469913 11.652763 27 6 0 0.031011 7.006639 12.875490 28 6 0 0.201094 8.375255 13.112419 29 6 0 0.743844 9.195441 12.117764 30 6 0 1.107944 8.648388 10.897379 31 6 0 -0.177947 8.935558 14.378837 32 1 0 4.264278 5.609213 0.403760 33 1 0 5.980285 8.834786 2.399910 34 1 0 0.846357 6.508860 4.649439 35 1 0 -0.458723 10.489172 4.744755 36 1 0 3.720730 8.339995 6.705883 37 1 0 0.459402 4.694668 9.327268 38 1 0 0.277695 5.404624 11.490639 39 1 0 -0.382953 6.371196 13.650081 40 1 0 0.876260 10.255225 12.303969 41 1 0 1.529196 9.276684 10.121781 42 1 0 5.323235 8.167774 4.797217 43 1 0 5.598898 6.417437 4.951363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186919 0.000000 3 F 5.976227 5.282535 0.000000 4 O 2.854092 4.945977 4.232359 0.000000 5 H 3.744406 5.132326 4.330610 0.977809 0.000000 6 N 7.610298 7.063209 4.029574 4.811326 4.098199 7 N 5.594298 6.051154 4.021084 2.741113 1.921187 8 N 5.649276 6.220505 2.980217 2.945633 2.502408 9 N 2.566571 5.585463 5.343832 4.209703 5.164948 10 N 9.358094 11.606326 12.257039 11.762686 12.730269 11 C 6.846090 6.571192 4.474811 4.009965 3.148703 12 C 6.916770 6.823853 3.006793 4.244669 3.749799 13 C 4.691873 6.152578 2.793239 2.416558 2.486749 14 C 3.363174 4.919028 2.995004 1.377024 1.906901 15 C 3.710374 3.695953 2.425911 2.486927 2.940152 16 C 3.594116 2.338214 3.601278 2.814988 3.169630 17 C 4.681153 1.341161 3.988829 4.145155 4.401920 18 C 5.583351 2.407080 3.564180 5.056471 5.353068 19 C 5.787615 3.575698 2.343607 4.861804 5.129454 20 C 5.116867 4.062777 1.351119 3.806195 4.069377 21 C 2.869496 4.858670 3.274263 2.401522 3.209157 22 C 1.742964 4.996460 4.690435 2.912735 3.870937 23 C 1.715139 5.974093 7.076100 4.522457 5.441030 24 C 2.543879 6.103730 6.663487 4.951392 5.917075 25 C 3.990659 7.098259 7.705514 6.407428 7.375274 26 C 4.709115 8.059110 9.050647 7.373487 8.331931 27 C 6.084174 9.113390 10.087310 8.707558 9.671476 28 C 6.769668 9.319588 9.961067 9.179272 10.147448 29 C 6.299601 8.512364 8.761838 8.431277 9.386570 30 C 4.982637 7.374417 7.552770 7.046340 8.000674 31 C 8.201103 10.566929 11.214914 10.607692 11.575565 32 H 7.357315 6.851164 5.439673 4.589393 3.644420 33 H 7.422563 7.292169 2.745990 4.936097 4.594118 34 H 3.026972 2.593214 4.474844 2.434875 2.788844 35 H 6.186157 2.682908 4.493112 6.019482 6.368915 36 H 3.735966 5.600760 3.074775 3.328690 4.060502 37 H 2.447358 6.567938 8.110739 5.294503 6.158320 38 H 4.436749 8.158618 9.399842 7.228354 8.158715 39 H 6.782927 9.924751 11.107571 9.500470 10.454156 40 H 7.123284 8.925207 8.891471 9.047901 9.983070 41 H 4.915619 6.880124 6.616045 6.597018 7.520509 42 H 5.281403 6.500107 2.262427 3.352329 3.520840 43 H 4.705970 6.982962 3.837470 2.603221 2.706324 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193107 6.625930 6.152856 0.000000 10 N 15.693244 14.242251 13.681141 7.618027 0.000000 11 C 1.354117 1.321324 2.090168 7.821926 15.424066 12 C 1.321297 2.200134 1.341603 7.202019 14.610215 13 C 3.610174 2.432208 1.452574 4.906305 12.358956 14 C 4.482953 2.876422 2.439957 3.780531 11.382294 15 C 4.941101 3.756624 3.294869 3.593184 10.951843 16 C 5.568380 4.251280 4.219068 4.002764 11.078196 17 C 6.191406 5.232365 5.174110 4.760109 11.242247 18 C 6.484465 5.913603 5.553491 4.992463 11.045398 19 C 5.723409 5.400787 4.775225 4.964858 11.291810 20 C 4.792396 4.294991 3.551284 4.490825 11.405481 21 C 5.790027 4.342182 3.767398 2.407426 9.951375 22 C 7.091822 5.398520 5.049790 1.301108 8.877115 23 C 9.195616 7.255013 7.183383 2.306094 7.771032 24 C 9.308325 7.569646 7.258449 1.376635 6.866956 25 C 10.636907 8.983212 8.586847 2.458323 5.391330 26 C 11.812976 10.040184 9.744033 3.736334 4.832209 27 C 13.047815 11.342775 10.980691 4.875518 3.509434 28 C 13.225632 11.695227 11.193607 5.074034 2.595330 29 C 12.193928 10.809534 10.208915 4.227097 3.511474 30 C 10.866866 9.436265 8.869502 2.843557 4.834429 31 C 14.585144 13.101854 12.564247 6.476294 1.159563 32 H 2.149398 2.100321 3.130811 8.575380 16.179205 33 H 2.148496 3.228266 2.129973 7.348378 14.530882 34 H 5.852515 4.212291 4.460750 4.126769 11.210333 35 H 7.532168 6.996719 6.633720 5.386073 10.713970 36 H 6.045076 4.890400 4.045898 2.564182 9.715920 37 H 10.054741 8.032458 8.076549 3.348605 7.733892 38 H 11.852891 9.950619 9.785839 4.090249 5.633899 39 H 13.957024 12.179291 11.879605 5.838728 3.489486 40 H 12.512891 11.286689 10.589119 4.860456 3.493012 41 H 10.091035 8.812219 8.149568 2.474337 5.652045 42 H 3.932233 3.306801 2.067198 4.960438 12.152077 43 H 4.154946 2.790081 2.084567 5.113619 12.451439 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060814 3.615608 1.517732 0.000000 15 C 4.681841 4.131595 2.686965 1.564595 0.000000 16 C 5.077792 5.052534 3.896769 2.591145 1.482953 17 C 5.836110 5.771513 4.998265 3.828768 2.454961 18 C 6.425251 5.926073 5.313556 4.369466 2.813820 19 C 5.884761 5.003792 4.510201 3.881146 2.424731 20 C 4.917988 3.924898 3.181533 2.682992 1.472789 21 C 5.489363 4.801851 2.599157 1.471908 1.581489 22 C 6.617938 6.182817 3.884370 2.622851 2.681230 23 C 8.507582 8.410324 6.087601 4.796174 4.887161 24 C 8.803447 8.386705 6.042103 4.837582 4.724324 25 C 10.204017 9.658353 7.322137 6.191091 5.954628 26 C 11.289091 10.874198 8.488279 7.335761 7.193653 27 C 12.581450 12.067350 9.695438 8.585971 8.361961 28 C 12.893210 12.179313 9.887181 8.853074 8.485704 29 C 11.962894 11.113537 8.911910 7.937479 7.471498 30 C 10.598368 9.810216 7.585651 6.568574 6.140762 31 C 14.290363 13.516428 11.247617 10.248098 9.841669 32 H 1.080138 3.134247 4.462508 4.878380 5.454739 33 H 3.148374 1.079563 2.878856 4.062278 4.430189 34 H 5.124393 5.452101 4.160406 2.760529 2.221777 35 H 7.493488 6.979381 6.341505 5.358496 3.797325 36 H 5.965614 4.905606 2.759031 2.181998 2.211434 37 H 9.279680 9.333741 7.032233 5.738101 5.863482 38 H 11.218053 10.984445 8.576457 7.390467 7.388060 39 H 13.433160 13.002944 10.602665 9.479143 9.311337 40 H 12.390448 11.395999 9.304482 8.417444 7.853832 41 H 9.922470 9.004678 6.886860 5.943958 5.411260 42 H 4.143975 2.666197 1.086727 2.175073 2.895061 43 H 3.901607 3.177450 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761750 2.373265 1.346594 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640447 3.725283 4.037632 3.619207 2.644907 22 C 3.104456 4.126680 4.620545 4.559299 3.864350 23 C 4.749755 5.577274 6.283855 6.593614 6.128684 24 C 4.828602 5.531285 5.926191 6.116899 5.737509 25 C 6.068882 6.585879 6.784519 7.001867 6.783412 26 C 7.182652 7.699653 8.008504 8.321961 8.109919 27 C 8.373290 8.778745 8.951081 9.268170 9.157094 28 C 8.609021 8.897329 8.840899 9.080490 9.074386 29 C 7.713214 7.962013 7.756752 7.894261 7.917189 30 C 6.403820 6.757103 6.652746 6.765723 6.685269 31 C 9.966979 10.179429 10.037200 10.281453 10.348264 32 H 5.613241 6.302810 7.021041 6.631255 5.766106 33 H 5.521211 6.145615 6.051243 4.956013 3.929567 34 H 1.082010 2.111355 3.399436 3.843462 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480133 4.377470 4.349923 3.676561 2.713129 37 H 5.576319 6.348226 7.142818 7.558714 7.137751 38 H 7.278305 7.885884 8.377545 8.742666 8.450995 39 H 9.257470 9.672606 9.916370 10.283694 10.164985 40 H 8.175724 8.322802 7.930960 7.993881 8.109357 41 H 5.812396 6.128210 5.869677 5.857727 5.795234 42 H 4.299124 5.240872 5.257941 4.248735 2.947540 43 H 4.684614 5.885937 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862027 3.587941 2.540541 1.475790 0.000000 26 C 6.092754 4.721743 3.032156 2.508933 1.400089 27 C 7.277180 5.973749 4.413338 3.780066 2.421859 28 C 7.448061 6.309130 5.212711 4.271646 2.796001 29 C 6.485988 5.518664 4.950498 3.764364 2.421356 30 C 5.126652 4.133748 3.767908 2.485200 1.399609 31 C 8.826256 7.727456 6.624509 5.707398 4.231768 32 H 6.316474 7.332815 9.050960 9.468562 10.898719 33 H 5.016059 6.466428 8.799981 8.614039 9.790211 34 H 2.971208 3.096383 4.332385 4.714733 6.047596 35 H 4.850397 5.234665 6.645145 6.196273 6.860722 36 H 1.085227 2.126335 4.476436 3.904947 4.939087 37 H 4.931833 3.482611 1.080050 2.210053 2.943447 38 H 6.288670 4.841537 2.741231 2.737982 2.161548 39 H 8.219739 6.866710 5.076364 4.654755 3.404988 40 H 6.946450 6.154470 5.889944 4.632262 3.404487 41 H 4.473662 3.736787 4.030944 2.675085 2.145756 42 H 2.759262 4.155366 6.491043 6.216740 7.364359 43 H 3.070925 4.102892 6.084183 6.130032 7.410180 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925185 13.244523 13.626095 12.746465 11.371678 33 H 11.060853 12.184980 12.180643 11.044775 9.797011 34 H 7.017614 8.281334 8.690329 7.937513 6.609293 35 H 8.038233 8.858709 8.655738 7.581634 6.610424 36 H 6.244445 7.311355 7.309773 6.235551 4.948777 37 H 2.926243 4.256596 5.285907 5.303276 4.303226 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147730 1.084042 2.155562 3.405000 3.871143 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609011 9.726991 9.768417 8.695823 7.430454 43 H 8.481473 9.702593 9.978586 9.090994 7.778234 31 32 33 34 35 31 C 0.000000 32 H 15.036646 0.000000 33 H 13.469546 4.163366 0.000000 34 H 10.079646 5.524250 6.068569 0.000000 35 H 9.762587 8.060085 7.049546 4.189893 0.000000 36 H 8.627202 6.889801 4.887925 3.980457 5.092427 37 H 6.626441 9.743843 9.777986 5.032207 7.444371 38 H 4.584408 11.783615 11.266183 6.953037 8.479498 39 H 2.673774 14.058534 13.157751 9.085247 9.811641 40 H 2.675435 13.216621 11.232057 8.522205 7.679755 41 H 4.599265 10.741087 8.923831 6.170385 5.859552 42 H 11.075196 5.193273 2.573655 4.776638 6.230785 43 H 11.339760 4.807819 3.535385 4.763000 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549444 0.000000 38 H 6.585194 2.284125 0.000000 39 H 8.302907 4.712433 2.456402 0.000000 40 H 6.564883 6.320943 4.954606 4.299223 0.000000 41 H 4.165161 4.771853 4.293353 4.954501 2.479075 42 H 2.498137 7.499380 8.825779 10.684638 8.971308 43 H 3.209686 6.966412 8.491356 10.557101 9.544252 41 42 43 41 H 0.000000 42 H 6.631395 0.000000 43 H 7.174329 1.778604 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): 0.3240889 0.0641936 0.0618321 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 2862.2140854469 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 = 2862.1799932003 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000011 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3004. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3206 3163. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3004. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2647 2485. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001222 -0.000000112 0.000000069 2 9 -0.000000262 -0.000001779 0.000000017 3 9 -0.000001103 0.000000709 -0.000000072 4 8 0.000000897 0.000000428 0.000000174 5 1 0.000001093 0.000000487 -0.000000112 6 7 0.000000011 0.000001160 0.000000007 7 7 0.000000877 0.000001028 0.000000087 8 7 0.000000195 0.000001108 0.000000007 9 7 0.000000121 -0.000000011 -0.000000033 10 7 -0.000000807 -0.000001057 -0.000000042 11 6 0.000000563 0.000001093 -0.000000128 12 6 -0.000000377 0.000001770 0.000000019 13 6 0.000000176 0.000001303 -0.000000016 14 6 0.000000536 0.000000817 -0.000000002 15 6 -0.000000462 -0.000000150 0.000000152 16 6 0.000000119 -0.000000719 -0.000000011 17 6 -0.000000433 -0.000000989 -0.000000061 18 6 -0.000001270 -0.000001043 -0.000000028 19 6 -0.000001603 -0.000000459 -0.000000075 20 6 -0.000000682 0.000000248 -0.000000149 21 6 -0.000000045 0.000000498 -0.000000111 22 6 0.000000363 0.000000083 0.000000019 23 6 0.000000962 -0.000000626 0.000000190 24 6 0.000000511 -0.000000313 0.000000012 25 6 0.000000179 -0.000000572 0.000000053 26 6 0.000000557 -0.000000748 0.000000170 27 6 0.000000372 -0.000000999 -0.000000062 28 6 -0.000000330 -0.000000686 0.000000067 29 6 -0.000000717 -0.000000560 -0.000000107 30 6 -0.000000479 -0.000000215 0.000000028 31 6 -0.000000592 -0.000000912 -0.000000119 32 1 0.000000982 0.000000817 0.000000089 33 1 -0.000000693 0.000001840 -0.000000112 34 1 0.000000529 -0.000000716 0.000000095 35 1 -0.000001455 -0.000001451 -0.000000074 36 1 -0.000000385 0.000000753 -0.000000067 37 1 0.000001491 -0.000000775 0.000000129 38 1 0.000001155 -0.000000764 0.000000098 39 1 0.000000686 -0.000001050 0.000000060 40 1 -0.000001280 -0.000000463 -0.000000088 41 1 -0.000000825 -0.000000214 -0.000000015 42 1 -0.000000319 0.000001505 -0.000000087 43 1 0.000000522 0.000001737 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001840 RMS 0.000000704 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 0.000000067 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 76 161 DE= -3.64D-11 DEPred=-1.68D-11 R= 2.17D+00 Trust test= 2.17D+00 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00310 0.00360 0.00447 0.00794 0.00912 Eigenvalues --- 0.01341 0.01570 0.01665 0.01732 0.01820 Eigenvalues --- 0.01939 0.01978 0.01988 0.02044 0.02107 Eigenvalues --- 0.02137 0.02154 0.02172 0.02200 0.02207 Eigenvalues --- 0.02213 0.02236 0.02260 0.02327 0.02383 Eigenvalues --- 0.02488 0.02552 0.02594 0.02623 0.02996 Eigenvalues --- 0.03242 0.03840 0.04808 0.05404 0.05522 Eigenvalues --- 0.05804 0.06020 0.06539 0.07026 0.07496 Eigenvalues --- 0.07606 0.08081 0.09273 0.11105 0.12329 Eigenvalues --- 0.13225 0.15053 0.15767 0.15845 0.15908 Eigenvalues --- 0.15990 0.15999 0.16006 0.16020 0.16185 Eigenvalues --- 0.16566 0.17381 0.19317 0.20389 0.21244 Eigenvalues --- 0.22006 0.22580 0.22870 0.23065 0.23860 Eigenvalues --- 0.24079 0.24516 0.24864 0.25001 0.25031 Eigenvalues --- 0.25901 0.25996 0.26195 0.26905 0.28127 Eigenvalues --- 0.29542 0.30009 0.31132 0.31339 0.32797 Eigenvalues --- 0.33239 0.33554 0.34401 0.34755 0.34958 Eigenvalues --- 0.35087 0.35229 0.35298 0.35405 0.35420 Eigenvalues --- 0.35456 0.35517 0.35674 0.35857 0.36030 Eigenvalues --- 0.36144 0.36479 0.36912 0.40496 0.42382 Eigenvalues --- 0.42545 0.43679 0.44740 0.45856 0.46598 Eigenvalues --- 0.47182 0.47939 0.48234 0.49873 0.50331 Eigenvalues --- 0.51002 0.52038 0.52539 0.52939 0.54262 Eigenvalues --- 0.54791 0.57101 0.57930 0.58734 0.60590 Eigenvalues --- 0.64512 0.68278 1.28534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-6.47093051D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.10216199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 -0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 -0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 -0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 -0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80238 -0.00000 0.00000 -0.00000 -0.00000 2.80238 R24 2.78317 -0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 -0.00000 0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 -0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 -0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 -0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 0.00000 0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 0.00000 0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 0.00000 0.00000 0.00000 0.00000 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-2.01166 D59 -0.21401 -0.00000 0.00000 -0.00000 -0.00000 -0.21402 D60 -2.55878 -0.00000 0.00000 -0.00000 -0.00000 -2.55878 D61 2.28536 -0.00000 0.00000 -0.00000 -0.00000 2.28536 D62 -0.05940 -0.00000 0.00000 -0.00000 -0.00000 -0.05940 D63 3.13514 0.00000 0.00000 -0.00000 -0.00000 3.13514 D64 -0.20060 -0.00000 0.00000 -0.00000 -0.00000 -0.20060 D65 -0.02372 -0.00000 0.00000 -0.00000 -0.00000 -0.02372 D66 2.92372 -0.00000 0.00000 -0.00000 -0.00000 2.92372 D67 -2.82753 0.00000 0.00000 0.00000 0.00000 -2.82753 D68 0.50822 0.00000 0.00000 0.00000 0.00000 0.50822 D69 0.50432 0.00000 0.00000 0.00000 0.00000 0.50432 D70 -2.44312 0.00000 0.00000 0.00000 0.00000 -2.44311 D71 -0.26954 -0.00000 0.00000 -0.00000 -0.00000 -0.26954 D72 2.66466 -0.00000 0.00000 -0.00000 -0.00000 2.66466 D73 2.75024 -0.00000 0.00000 0.00000 0.00000 2.75024 D74 -0.25929 0.00000 0.00000 0.00000 0.00000 -0.25929 D75 -0.08365 -0.00000 0.00000 -0.00002 -0.00002 -0.08366 D76 3.04326 -0.00000 0.00000 -0.00002 -0.00002 3.04324 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Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.487535D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675955 5.266857 7.282237 2 9 0 -1.112105 8.030637 3.892221 3 9 0 3.895940 9.709993 3.958767 4 8 0 3.114742 5.646230 4.846703 5 1 0 3.306531 5.419900 3.914983 6 7 0 5.274098 7.430740 0.934992 7 7 0 4.410487 6.014523 2.459423 8 7 0 4.980439 7.078945 3.073785 9 7 0 2.050519 7.512675 8.466843 10 7 0 -0.484174 9.387378 15.401909 11 6 0 4.610226 6.276187 1.179761 12 6 0 5.484046 7.909607 2.148430 13 6 0 4.949457 7.185137 4.522141 14 6 0 3.544680 6.939803 5.041683 15 6 0 2.434318 8.036712 4.932851 16 6 0 1.071793 7.565213 4.585918 17 6 0 0.122055 8.444075 4.215685 18 6 0 0.362460 9.864365 4.399306 19 6 0 1.650049 10.255212 4.347616 20 6 0 2.671542 9.404775 4.441691 21 6 0 3.085502 7.562554 6.293821 22 6 0 2.306310 6.890290 7.353250 23 6 0 1.026395 5.483211 8.854803 24 6 0 1.324881 6.728193 9.334691 25 6 0 0.937753 7.281966 10.646722 26 6 0 0.400436 6.469915 11.652760 27 6 0 0.031006 7.006638 12.875490 28 6 0 0.201110 8.375250 13.112429 29 6 0 0.743873 9.195434 12.117780 30 6 0 1.107963 8.648384 10.897390 31 6 0 -0.177922 8.935549 14.378851 32 1 0 4.264318 5.609184 0.403776 33 1 0 5.980253 8.834806 2.399908 34 1 0 0.846359 6.508855 4.649423 35 1 0 -0.458737 10.489161 4.744731 36 1 0 3.720714 8.340005 6.705882 37 1 0 0.459372 4.694680 9.327256 38 1 0 0.277665 5.404629 11.490627 39 1 0 -0.382968 6.371195 13.650076 40 1 0 0.876305 10.255215 12.303992 41 1 0 1.529224 9.276680 10.121797 42 1 0 5.323229 8.167786 4.797220 43 1 0 5.598898 6.417451 4.951377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186904 0.000000 3 F 5.976223 5.282535 0.000000 4 O 2.854095 4.945976 4.232360 0.000000 5 H 3.744409 5.132330 4.330614 0.977809 0.000000 6 N 7.610292 7.063191 4.029581 4.811318 4.098189 7 N 5.594301 6.051169 4.021105 2.741113 1.921185 8 N 5.649278 6.220503 2.980225 2.945630 2.502402 9 N 2.566571 5.585485 5.343831 4.209703 5.164949 10 N 9.358094 11.606376 12.257038 11.762685 12.730271 11 C 6.846087 6.571196 4.474830 4.009960 3.148697 12 C 6.916766 6.823830 3.006790 4.244661 3.749790 13 C 4.691880 6.152577 2.793239 2.416558 2.486747 14 C 3.363177 4.919027 2.995003 1.377024 1.906902 15 C 3.710367 3.695953 2.425911 2.486927 2.940156 16 C 3.594105 2.338214 3.601278 2.814987 3.169634 17 C 4.681139 1.341161 3.988829 4.145154 4.401925 18 C 5.583335 2.407080 3.564181 5.056469 5.353073 19 C 5.787603 3.575697 2.343607 4.861803 5.129459 20 C 5.116860 4.062777 1.351119 3.806195 4.069381 21 C 2.869497 4.858672 3.274261 2.401521 3.209157 22 C 1.742964 4.996466 4.690433 2.912735 3.870939 23 C 1.715139 5.974093 7.076097 4.522459 5.441034 24 C 2.543879 6.103748 6.663485 4.951392 5.917077 25 C 3.990659 7.098288 7.705513 6.407428 7.375277 26 C 4.709115 8.059131 9.050645 7.373488 8.331933 27 C 6.084174 9.113418 10.087308 8.707558 9.671478 28 C 6.769668 9.319631 9.961066 9.179271 10.147450 29 C 6.299601 8.512415 8.761837 8.431277 9.386573 30 C 4.982637 7.374463 7.552769 7.046340 8.000677 31 C 8.201103 10.566976 11.214913 10.607691 11.575567 32 H 7.357312 6.851176 5.439696 4.589390 3.644415 33 H 7.422558 7.292134 2.745970 4.936089 4.594108 34 H 3.026962 2.593214 4.474844 2.434873 2.788848 35 H 6.186139 2.682909 4.493112 6.019480 6.368920 36 H 3.735968 5.600762 3.074771 3.328689 4.060502 37 H 2.447358 6.567934 8.110736 5.294506 6.158324 38 H 4.436749 8.158625 9.399840 7.228355 8.158716 39 H 6.782927 9.924773 11.107570 9.500470 10.454157 40 H 7.123284 8.925268 8.891471 9.047901 9.983073 41 H 4.915619 6.880178 6.616044 6.597018 7.520513 42 H 5.281411 6.500105 2.262424 3.352329 3.520837 43 H 4.705981 6.982961 3.837469 2.603223 2.706321 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193104 6.625934 6.152855 0.000000 10 N 15.693241 14.242254 13.681137 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821928 15.424070 12 C 1.321297 2.200134 1.341604 7.202013 14.610207 13 C 3.610174 2.432207 1.452574 4.906301 12.358946 14 C 4.482948 2.876427 2.439957 3.780531 11.382292 15 C 4.941096 3.756639 3.294871 3.593189 10.951852 16 C 5.568367 4.251294 4.219066 4.002779 11.078221 17 C 6.191392 5.232382 5.174109 4.760128 11.242283 18 C 6.484457 5.913624 5.553494 4.992478 11.045432 19 C 5.723406 5.400808 4.775229 4.964868 11.291831 20 C 4.792395 4.295011 3.551289 4.490830 11.405491 21 C 5.790024 4.342188 3.767399 2.407426 9.951374 22 C 7.091818 5.398525 5.049790 1.301108 8.877115 23 C 9.195611 7.255016 7.183384 2.306094 7.771032 24 C 9.308321 7.569650 7.258449 1.376635 6.866956 25 C 10.636904 8.983216 8.586845 2.458323 5.391330 26 C 11.812972 10.040186 9.744032 3.736334 4.832209 27 C 13.047811 11.342777 10.980689 4.875518 3.509434 28 C 13.225629 11.695231 11.193604 5.074034 2.595330 29 C 12.193926 10.809538 10.208911 4.227097 3.511474 30 C 10.866864 9.436270 8.869499 2.843556 4.834429 31 C 14.585141 13.101858 12.564243 6.476293 1.159563 32 H 2.149398 2.100321 3.130811 8.575385 16.179213 33 H 2.148496 3.228266 2.129973 7.348369 14.530870 34 H 5.852499 4.212300 4.460746 4.126784 11.210360 35 H 7.532161 6.996739 6.633723 5.386089 10.714011 36 H 6.045075 4.890406 4.045900 2.564177 9.715913 37 H 10.054736 8.032461 8.076550 3.348605 7.733893 38 H 11.852886 9.950620 9.785840 4.090250 5.633899 39 H 13.957020 12.179292 11.879604 5.838729 3.489487 40 H 12.512890 11.286694 10.589114 4.860455 3.493012 41 H 10.091034 8.812226 8.149564 2.474335 5.652045 42 H 3.932233 3.306802 2.067198 4.960436 12.152068 43 H 4.154949 2.790073 2.084566 5.113610 12.451420 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060815 3.615601 1.517732 0.000000 15 C 4.681849 4.131585 2.686966 1.564595 0.000000 16 C 5.077796 5.052517 3.896768 2.591145 1.482953 17 C 5.836116 5.771493 4.998264 3.828768 2.454961 18 C 6.425263 5.926057 5.313557 4.369466 2.813820 19 C 5.884777 5.003780 4.510201 3.881146 2.424731 20 C 4.918003 3.924888 3.181534 2.682992 1.472790 21 C 5.489366 4.801846 2.599158 1.471908 1.581488 22 C 6.617939 6.182811 3.884370 2.622851 2.681230 23 C 8.507581 8.410320 6.087604 4.796176 4.887159 24 C 8.803448 8.386700 6.042101 4.837582 4.724327 25 C 10.204019 9.658347 7.322133 6.191090 5.954634 26 C 11.289091 10.874193 8.488277 7.335761 7.193657 27 C 12.581450 12.067344 9.695435 8.585971 8.361966 28 C 12.893213 12.179306 9.887174 8.853073 8.485712 29 C 11.962899 11.113529 8.911900 7.937477 7.471509 30 C 10.598372 9.810208 7.585642 6.568573 6.140773 31 C 14.290366 13.516421 11.247608 10.248096 9.841678 32 H 1.080138 3.134247 4.462508 4.878382 5.454752 33 H 3.148375 1.079563 2.878858 4.062269 4.430170 34 H 5.124392 5.452083 4.160405 2.760529 2.221777 35 H 7.493501 6.979366 6.341505 5.358496 3.797324 36 H 5.965617 4.905603 2.759031 2.181997 2.211434 37 H 9.279678 9.333736 7.032237 5.738103 5.863479 38 H 11.218051 10.984442 8.576459 7.390468 7.388061 39 H 13.433160 13.002939 10.602663 9.479144 9.311341 40 H 12.390454 11.395990 9.304470 8.417441 7.853845 41 H 9.922477 9.004669 6.886849 5.943956 5.411273 42 H 4.143975 2.666197 1.086726 2.175073 2.895062 43 H 3.901604 3.177456 1.093325 2.121513 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442128 2.733845 2.354757 1.332495 0.000000 21 C 2.640448 3.725285 4.037633 3.619206 2.644906 22 C 3.104461 4.126684 4.620547 4.559299 3.864350 23 C 4.749755 5.577272 6.283850 6.593608 6.128681 24 C 4.828613 5.531298 5.926200 6.116904 5.737511 25 C 6.068899 6.585901 6.784537 7.001877 6.783417 26 C 7.182663 7.699667 8.008515 8.321966 8.109922 27 C 8.373305 8.778766 8.951098 9.268180 9.157098 28 C 8.609043 8.897361 8.840927 9.080508 9.074395 29 C 7.713241 7.962053 7.756789 7.894285 7.917201 30 C 6.403846 6.757140 6.652780 6.765744 6.685279 31 C 9.967003 10.179463 10.037232 10.281472 10.348274 32 H 5.613251 6.302825 7.021063 6.631279 5.766126 33 H 5.521185 6.145583 6.051212 4.955985 3.929543 34 H 1.082010 2.111355 3.399435 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480134 4.377471 4.349923 3.676560 2.713127 37 H 5.576316 6.348220 7.142809 7.558706 7.137747 38 H 7.278308 7.885888 8.377546 8.742666 8.450995 39 H 9.257482 9.672622 9.916383 10.283701 10.164989 40 H 8.175756 8.322850 7.931006 7.993910 8.109371 41 H 5.812428 6.128255 5.869720 5.857755 5.795248 42 H 4.299122 5.240871 5.257941 4.248735 2.947539 43 H 4.684613 5.885937 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540541 1.475790 0.000000 26 C 6.092755 4.721743 3.032156 2.508934 1.400089 27 C 7.277180 5.973750 4.413338 3.780066 2.421859 28 C 7.448060 6.309130 5.212711 4.271646 2.796001 29 C 6.485987 5.518664 4.950499 3.764364 2.421355 30 C 5.126650 4.133747 3.767909 2.485200 1.399609 31 C 8.826255 7.727456 6.624509 5.707398 4.231768 32 H 6.316478 7.332818 9.050960 9.468565 10.898724 33 H 5.016051 6.466420 8.799975 8.614030 9.790202 34 H 2.971210 3.096389 4.332387 4.714746 6.047615 35 H 4.850397 5.234666 6.645138 6.196282 6.860742 36 H 1.085227 2.126334 4.476437 3.904944 4.939083 37 H 4.931834 3.482612 1.080050 2.210053 2.943448 38 H 6.288671 4.841538 2.741230 2.737982 2.161548 39 H 8.219739 6.866710 5.076363 4.654755 3.404988 40 H 6.946447 6.154469 5.889945 4.632262 3.404487 41 H 4.473659 3.736786 4.030945 2.675085 2.145756 42 H 2.759265 4.155368 6.491048 6.216740 7.364357 43 H 3.070924 4.102890 6.084187 6.130027 7.410170 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925187 13.244526 13.626102 12.746475 11.371687 33 H 11.060846 12.184972 12.180631 11.044762 9.796998 34 H 7.017627 8.281350 8.690353 7.937541 6.609320 35 H 8.038245 8.858728 8.655772 7.581679 6.610464 36 H 6.244444 7.311352 7.309767 6.235542 4.948768 37 H 2.926243 4.256596 5.285908 5.303277 4.303228 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147730 1.084042 2.155562 3.405001 3.871143 40 H 3.870277 3.405054 2.154931 1.084135 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609011 9.726990 9.768410 8.695813 7.430445 43 H 8.481468 9.702584 9.978570 9.090973 7.778216 31 32 33 34 35 31 C 0.000000 32 H 15.036653 0.000000 33 H 13.469534 4.163366 0.000000 34 H 10.079671 5.524254 6.068544 0.000000 35 H 9.762625 8.060107 7.049516 4.189892 0.000000 36 H 8.627195 6.889806 4.887919 3.980458 5.092426 37 H 6.626441 9.743841 9.777981 5.032207 7.444358 38 H 4.584408 11.783613 11.266180 6.953043 8.479498 39 H 2.673774 14.058535 13.157745 9.085260 9.811655 40 H 2.675435 13.216633 11.232040 8.522238 7.679811 41 H 4.599264 10.741099 8.923815 6.170416 5.859603 42 H 11.075188 5.193274 2.573655 4.776637 6.230785 43 H 11.339742 4.807814 3.535397 4.762999 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585196 2.284123 0.000000 39 H 8.302906 4.712432 2.456401 0.000000 40 H 6.564871 6.320944 4.954606 4.299223 0.000000 41 H 4.165149 4.771855 4.293353 4.954501 2.479075 42 H 2.498140 7.499386 8.825783 10.684638 8.971294 43 H 3.209685 6.966418 8.491356 10.557094 9.544227 41 42 43 41 H 0.000000 42 H 6.631383 0.000000 43 H 7.174307 1.778603 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): 0.3240881 0.0641935 0.0618321 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 2862.2136519345 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 = 2862.1795597029 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000013 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2877. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3059 2916. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1470. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2630 619. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001247 -0.000000299 0.000000145 2 9 -0.000000203 -0.000001766 0.000000058 3 9 -0.000001157 0.000000761 -0.000000122 4 8 0.000001030 0.000000336 -0.000000014 5 1 0.000001027 0.000000508 0.000000181 6 7 0.000000086 0.000001423 0.000000018 7 7 0.000000569 0.000000990 0.000000085 8 7 0.000000238 0.000001342 -0.000000122 9 7 -0.000000055 0.000000102 0.000000017 10 7 -0.000000890 -0.000000986 0.000000034 11 6 0.000000611 0.000001115 0.000000022 12 6 -0.000000102 0.000001418 -0.000000115 13 6 0.000000241 0.000001352 -0.000000004 14 6 0.000000198 0.000000477 0.000000032 15 6 -0.000000086 0.000000264 -0.000000104 16 6 -0.000000029 -0.000000664 0.000000008 17 6 -0.000000645 -0.000001229 0.000000008 18 6 -0.000001086 -0.000000944 -0.000000076 19 6 -0.000001191 -0.000000448 -0.000000060 20 6 -0.000001189 0.000000252 -0.000000102 21 6 0.000000056 0.000000485 -0.000000020 22 6 0.000000319 0.000000028 0.000000006 23 6 0.000001168 -0.000000486 0.000000099 24 6 0.000000442 -0.000000415 0.000000027 25 6 0.000000217 -0.000000465 0.000000002 26 6 0.000000655 -0.000000743 0.000000100 27 6 0.000000385 -0.000000702 0.000000130 28 6 -0.000000391 -0.000000765 0.000000096 29 6 -0.000000865 -0.000000573 0.000000070 30 6 -0.000000512 -0.000000380 -0.000000016 31 6 -0.000000472 -0.000001070 -0.000000344 32 1 0.000000886 0.000000850 0.000000059 33 1 -0.000000676 0.000001708 -0.000000088 34 1 0.000000514 -0.000000797 0.000000049 35 1 -0.000001561 -0.000001411 -0.000000066 36 1 -0.000000370 0.000000781 -0.000000021 37 1 0.000001548 -0.000000763 0.000000117 38 1 0.000001213 -0.000000803 0.000000113 39 1 0.000000747 -0.000001042 0.000000041 40 1 -0.000001343 -0.000000479 -0.000000123 41 1 -0.000000845 -0.000000200 -0.000000074 42 1 -0.000000316 0.000001557 -0.000000053 43 1 0.000000587 0.000001682 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001766 RMS 0.000000704 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 0.000000096 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 76 162 DE= 1.82D-11 DEPred=-1.49D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00237 0.00327 0.00472 0.00821 0.00950 Eigenvalues --- 0.01349 0.01570 0.01687 0.01753 0.01821 Eigenvalues --- 0.01920 0.01976 0.01986 0.02044 0.02108 Eigenvalues --- 0.02140 0.02155 0.02173 0.02197 0.02205 Eigenvalues --- 0.02212 0.02238 0.02257 0.02337 0.02383 Eigenvalues --- 0.02485 0.02556 0.02592 0.02626 0.02948 Eigenvalues --- 0.03249 0.03776 0.04803 0.05482 0.05586 Eigenvalues --- 0.05808 0.06016 0.06533 0.07050 0.07495 Eigenvalues --- 0.07635 0.08081 0.09274 0.11110 0.12344 Eigenvalues --- 0.13349 0.15039 0.15770 0.15855 0.15912 Eigenvalues --- 0.15995 0.15999 0.16006 0.16021 0.16191 Eigenvalues --- 0.16571 0.17382 0.19305 0.20375 0.21251 Eigenvalues --- 0.22007 0.22583 0.22870 0.23059 0.23859 Eigenvalues --- 0.24078 0.24513 0.24873 0.24999 0.25048 Eigenvalues --- 0.25904 0.25991 0.26137 0.26930 0.28144 Eigenvalues --- 0.29569 0.30003 0.31193 0.31352 0.32763 Eigenvalues --- 0.33217 0.33544 0.34403 0.34760 0.34957 Eigenvalues --- 0.35080 0.35228 0.35298 0.35399 0.35420 Eigenvalues --- 0.35454 0.35515 0.35667 0.35857 0.36033 Eigenvalues --- 0.36153 0.36496 0.36998 0.40653 0.42430 Eigenvalues --- 0.42547 0.43626 0.44732 0.45857 0.46599 Eigenvalues --- 0.47134 0.47933 0.48245 0.49849 0.50339 Eigenvalues --- 0.50993 0.52064 0.52688 0.52928 0.54262 Eigenvalues --- 0.55022 0.57168 0.57942 0.58719 0.60697 Eigenvalues --- 0.64510 0.68387 1.28543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-2.12622618D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29624 0.70376 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29372 0.00000 0.00000 -0.00000 0.00000 3.29373 R2 3.24114 -0.00000 -0.00000 0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 -0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 -0.00000 -0.00000 0.00000 -0.00000 1.84779 R6 2.60220 0.00000 -0.00000 0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 -0.00000 0.00000 2.55891 R8 2.49689 -0.00000 -0.00000 0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 0.00000 -0.00000 2.56006 R10 2.49694 0.00000 -0.00000 0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 0.00000 -0.00000 2.53526 R12 2.74497 0.00000 0.00000 -0.00000 0.00000 2.74497 R13 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0.00100 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 -0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.080386D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675978 5.266847 7.282245 2 9 0 -1.112106 8.030649 3.892250 3 9 0 3.895945 9.709988 3.958764 4 8 0 3.114742 5.646227 4.846700 5 1 0 3.306522 5.419899 3.914978 6 7 0 5.274093 7.430743 0.934985 7 7 0 4.410469 6.014529 2.459413 8 7 0 4.980435 7.078943 3.073778 9 7 0 2.050524 7.512673 8.466842 10 7 0 -0.484203 9.387387 15.401893 11 6 0 4.610209 6.276196 1.179752 12 6 0 5.484049 7.909603 2.148425 13 6 0 4.949458 7.185130 4.522134 14 6 0 3.544683 6.939798 5.041682 15 6 0 2.434324 8.036711 4.932856 16 6 0 1.071795 7.565217 4.585931 17 6 0 0.122058 8.444083 4.215706 18 6 0 0.362469 9.864371 4.399327 19 6 0 1.650058 10.255214 4.347629 20 6 0 2.671550 9.404774 4.441697 21 6 0 3.085513 7.562548 6.293823 22 6 0 2.306321 6.890285 7.353252 23 6 0 1.026414 5.483203 8.854809 24 6 0 1.324890 6.728189 9.334692 25 6 0 0.937754 7.281965 10.646719 26 6 0 0.400445 6.469914 11.652761 27 6 0 0.031007 7.006639 12.875488 28 6 0 0.201096 8.375254 13.112419 29 6 0 0.743851 9.195439 12.117767 30 6 0 1.107949 8.648387 10.897381 31 6 0 -0.177945 8.935556 14.378838 32 1 0 4.264292 5.609199 0.403765 33 1 0 5.980266 8.834795 2.399905 34 1 0 0.846358 6.508860 4.649437 35 1 0 -0.458725 10.489170 4.744757 36 1 0 3.720729 8.339996 6.705883 37 1 0 0.459395 4.694670 9.327264 38 1 0 0.277686 5.404625 11.490635 39 1 0 -0.382961 6.371196 13.650077 40 1 0 0.876272 10.255222 12.303974 41 1 0 1.529205 9.276683 10.121785 42 1 0 5.323235 8.167777 4.797215 43 1 0 5.598899 6.417441 4.951365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186914 0.000000 3 F 5.976226 5.282535 0.000000 4 O 2.854093 4.945977 4.232359 0.000000 5 H 3.744407 5.132330 4.330611 0.977809 0.000000 6 N 7.610295 7.063203 4.029577 4.811321 4.098193 7 N 5.594299 6.051165 4.021095 2.741113 1.921186 8 N 5.649276 6.220506 2.980221 2.945631 2.502404 9 N 2.566571 5.585465 5.343831 4.209704 5.164949 10 N 9.358093 11.606329 12.257038 11.762686 12.730270 11 C 6.846088 6.571198 4.474820 4.009962 3.148699 12 C 6.916767 6.823843 3.006790 4.244665 3.749794 13 C 4.691875 6.152578 2.793239 2.416558 2.486748 14 C 3.363175 4.919028 2.995003 1.377024 1.906901 15 C 3.710372 3.695953 2.425911 2.486927 2.940154 16 C 3.594113 2.338214 3.601278 2.814988 3.169633 17 C 4.681149 1.341161 3.988829 4.145155 4.401924 18 C 5.583346 2.407080 3.564180 5.056470 5.353071 19 C 5.787611 3.575697 2.343607 4.861804 5.129457 20 C 5.116865 4.062777 1.351119 3.806195 4.069379 21 C 2.869497 4.858670 3.274263 2.401522 3.209157 22 C 1.742964 4.996460 4.690434 2.912735 3.870938 23 C 1.715139 5.974089 7.076099 4.522458 5.441032 24 C 2.543879 6.103731 6.663486 4.951392 5.917076 25 C 3.990659 7.098261 7.705513 6.407428 7.375276 26 C 4.709115 8.059109 9.050646 7.373488 8.331932 27 C 6.084174 9.113389 10.087309 8.707558 9.671477 28 C 6.769668 9.319591 9.961066 9.179272 10.147449 29 C 6.299600 8.512370 8.761837 8.431277 9.386571 30 C 4.982637 7.374422 7.552769 7.046340 8.000675 31 C 8.201103 10.566932 11.214913 10.607692 11.575565 32 H 7.357314 6.851176 5.439684 4.589391 3.644417 33 H 7.422560 7.292153 2.745979 4.936093 4.594112 34 H 3.026969 2.593214 4.474844 2.434874 2.788847 35 H 6.186150 2.682909 4.493112 6.019481 6.368918 36 H 3.735966 5.600760 3.074774 3.328690 4.060502 37 H 2.447358 6.567933 8.110738 5.294504 6.158322 38 H 4.436749 8.158613 9.399841 7.228355 8.158716 39 H 6.782927 9.924748 11.107570 9.500471 10.454157 40 H 7.123284 8.925215 8.891470 9.047901 9.983071 41 H 4.915619 6.880133 6.616044 6.597018 7.520510 42 H 5.281406 6.500106 2.262426 3.352329 3.520838 43 H 4.705973 6.982962 3.837470 2.603222 2.706322 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193105 6.625932 6.152856 0.000000 10 N 15.693242 14.242253 13.681141 7.618027 0.000000 11 C 1.354116 1.321324 2.090169 7.821927 15.424067 12 C 1.321297 2.200134 1.341604 7.202016 14.610212 13 C 3.610174 2.432208 1.452574 4.906304 12.358955 14 C 4.482950 2.876425 2.439957 3.780531 11.382293 15 C 4.941099 3.756633 3.294870 3.593184 10.951843 16 C 5.568375 4.251289 4.219068 4.002766 11.078198 17 C 6.191401 5.232377 5.174112 4.760111 11.242249 18 C 6.484463 5.913616 5.553494 4.992463 11.045398 19 C 5.723409 5.400800 4.775228 4.964858 11.291809 20 C 4.792396 4.295003 3.551287 4.490825 11.405480 21 C 5.790026 4.342185 3.767399 2.407426 9.951374 22 C 7.091820 5.398523 5.049790 1.301108 8.877115 23 C 9.195613 7.255014 7.183383 2.306094 7.771031 24 C 9.308323 7.569649 7.258450 1.376635 6.866955 25 C 10.636905 8.983214 8.586847 2.458323 5.391330 26 C 11.812974 10.040185 9.744033 3.736334 4.832209 27 C 13.047813 11.342777 10.980691 4.875518 3.509434 28 C 13.225631 11.695230 11.193607 5.074034 2.595330 29 C 12.193927 10.809537 10.208915 4.227097 3.511473 30 C 10.866864 9.436268 8.869502 2.843556 4.834429 31 C 14.585142 13.101856 12.564246 6.476293 1.159563 32 H 2.149398 2.100321 3.130811 8.575383 16.179208 33 H 2.148496 3.228266 2.129973 7.348374 14.530878 34 H 5.852508 4.212298 4.460750 4.126771 11.210336 35 H 7.532167 6.996732 6.633723 5.386073 10.713969 36 H 6.045076 4.890403 4.045899 2.564181 9.715919 37 H 10.054738 8.032459 8.076549 3.348605 7.733892 38 H 11.852889 9.950620 9.785840 4.090250 5.633898 39 H 13.957022 12.179292 11.879606 5.838728 3.489486 40 H 12.512890 11.286692 10.589118 4.860455 3.493012 41 H 10.091034 8.812223 8.149567 2.474336 5.652045 42 H 3.932233 3.306802 2.067198 4.960439 12.152077 43 H 4.154947 2.790077 2.084567 5.113617 12.451436 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060815 3.615604 1.517732 0.000000 15 C 4.681846 4.131590 2.686965 1.564595 0.000000 16 C 5.077796 5.052526 3.896769 2.591145 1.482953 17 C 5.836116 5.771504 4.998265 3.828768 2.454961 18 C 6.425260 5.926066 5.313557 4.369466 2.813819 19 C 5.884771 5.003786 4.510201 3.881146 2.424731 20 C 4.917996 3.924893 3.181534 2.682992 1.472790 21 C 5.489365 4.801848 2.599157 1.471908 1.581489 22 C 6.617939 6.182814 3.884370 2.622851 2.681230 23 C 8.507581 8.410322 6.087602 4.796174 4.887160 24 C 8.803447 8.386703 6.042103 4.837582 4.724324 25 C 10.204018 9.658351 7.322137 6.191091 5.954628 26 C 11.289091 10.874196 8.488280 7.335761 7.193653 27 C 12.581450 12.067348 9.695439 8.585971 8.361960 28 C 12.893211 12.179310 9.887181 8.853074 8.485704 29 C 11.962896 11.113534 8.911908 7.937478 7.471499 30 C 10.598369 9.810213 7.585650 6.568574 6.140763 31 C 14.290364 13.516426 11.247616 10.248097 9.841669 32 H 1.080138 3.134247 4.462508 4.878381 5.454747 33 H 3.148375 1.079563 2.878857 4.062273 4.430179 34 H 5.124395 5.452093 4.160406 2.760529 2.221777 35 H 7.493498 6.979374 6.341505 5.358496 3.797324 36 H 5.965616 4.905605 2.759031 2.181997 2.211434 37 H 9.279679 9.333738 7.032235 5.738102 5.863480 38 H 11.218052 10.984444 8.576459 7.390468 7.388059 39 H 13.433160 13.002942 10.602666 9.479144 9.311336 40 H 12.390450 11.395996 9.304480 8.417443 7.853833 41 H 9.922473 9.004674 6.886858 5.943957 5.411261 42 H 4.143975 2.666197 1.086726 2.175073 2.895061 43 H 3.901605 3.177453 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761750 2.373265 1.346594 0.000000 20 C 2.442128 2.733844 2.354756 1.332495 0.000000 21 C 2.640447 3.725283 4.037632 3.619206 2.644906 22 C 3.104457 4.126680 4.620544 4.559298 3.864350 23 C 4.749754 5.577271 6.283851 6.593610 6.128682 24 C 4.828603 5.531285 5.926189 6.116898 5.737508 25 C 6.068884 6.585880 6.784518 7.001866 6.783411 26 C 7.182652 7.699651 8.008501 8.321958 8.109918 27 C 8.373291 8.778745 8.951078 9.268168 9.157092 28 C 8.609023 8.897331 8.840899 9.080490 9.074386 29 C 7.713217 7.962018 7.756754 7.894262 7.917190 30 C 6.403824 6.757108 6.652749 6.765724 6.685269 31 C 9.966981 10.179430 10.037200 10.281452 10.348264 32 H 5.613249 6.302822 7.021056 6.631270 5.766117 33 H 5.521198 6.145599 6.051228 4.955998 3.929554 34 H 1.082010 2.111355 3.399436 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480133 4.377470 4.349922 3.676560 2.713128 37 H 5.576317 6.348221 7.142812 7.558710 7.137749 38 H 7.278303 7.885880 8.377539 8.742662 8.450994 39 H 9.257470 9.672604 9.916366 10.283691 10.164984 40 H 8.175728 8.322808 7.930965 7.993883 8.109358 41 H 5.812401 6.128218 5.869683 5.857730 5.795236 42 H 4.299123 5.240872 5.257941 4.248735 2.947539 43 H 4.684614 5.885938 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862027 3.587941 2.540541 1.475790 0.000000 26 C 6.092755 4.721743 3.032156 2.508933 1.400089 27 C 7.277180 5.973749 4.413338 3.780066 2.421859 28 C 7.448061 6.309130 5.212711 4.271646 2.796001 29 C 6.485988 5.518664 4.950498 3.764364 2.421355 30 C 5.126651 4.133747 3.767909 2.485200 1.399609 31 C 8.826255 7.727456 6.624509 5.707398 4.231768 32 H 6.316476 7.332817 9.050960 9.468563 10.898721 33 H 5.016055 6.466424 8.799978 8.614035 9.790208 34 H 2.971208 3.096384 4.332384 4.714734 6.047598 35 H 4.850396 5.234663 6.645139 6.196270 6.860720 36 H 1.085227 2.126335 4.476437 3.904946 4.939086 37 H 4.931834 3.482611 1.080050 2.210053 2.943447 38 H 6.288670 4.841537 2.741230 2.737982 2.161548 39 H 8.219739 6.866710 5.076364 4.654755 3.404988 40 H 6.946449 6.154469 5.889945 4.632262 3.404487 41 H 4.473661 3.736787 4.030945 2.675085 2.145756 42 H 2.759264 4.155367 6.491046 6.216741 7.364360 43 H 3.070924 4.102891 6.084184 6.130031 7.410178 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925186 13.244524 13.626097 12.746469 11.371681 33 H 11.060851 12.184977 12.180638 11.044770 9.797006 34 H 7.017614 8.281334 8.690332 7.937517 6.609297 35 H 8.038228 8.858704 8.655737 7.581636 6.610426 36 H 6.244445 7.311355 7.309772 6.235549 4.948775 37 H 2.926243 4.256596 5.285907 5.303276 4.303227 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147730 1.084042 2.155562 3.405000 3.871143 40 H 3.870277 3.405054 2.154930 1.084134 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609013 9.726993 9.768417 8.695822 7.430453 43 H 8.481473 9.702592 9.978583 9.090989 7.778230 31 32 33 34 35 31 C 0.000000 32 H 15.036648 0.000000 33 H 13.469542 4.163366 0.000000 34 H 10.079648 5.524255 6.068557 0.000000 35 H 9.762585 8.060100 7.049531 4.189892 0.000000 36 H 8.627201 6.889804 4.887922 3.980457 5.092425 37 H 6.626441 9.743841 9.777983 5.032205 7.444363 38 H 4.584408 11.783614 11.266182 6.953036 8.479491 39 H 2.673773 14.058534 13.157749 9.085247 9.811635 40 H 2.675435 13.216625 11.232050 8.522210 7.679759 41 H 4.599264 10.741091 8.923824 6.170390 5.859558 42 H 11.075196 5.193273 2.573655 4.776638 6.230784 43 H 11.339757 4.807816 3.535391 4.763000 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585195 2.284125 0.000000 39 H 8.302908 4.712432 2.456401 0.000000 40 H 6.564880 6.320943 4.954606 4.299223 0.000000 41 H 4.165158 4.771854 4.293353 4.954501 2.479075 42 H 2.498139 7.499383 8.825782 10.684640 8.971306 43 H 3.209685 6.966415 8.491358 10.557101 9.544246 41 42 43 41 H 0.000000 42 H 6.631393 0.000000 43 H 7.174323 1.778603 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): 0.3240888 0.0641936 0.0618321 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 2862.2140779094 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 = 2862.1799856660 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000010 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2082 300. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1137. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2010 737. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001143 -0.000000162 0.000000059 2 9 -0.000000241 -0.000001797 -0.000000022 3 9 -0.000001173 0.000000754 -0.000000027 4 8 0.000000984 0.000000401 0.000000070 5 1 0.000001081 0.000000479 0.000000061 6 7 0.000000026 0.000001364 -0.000000010 7 7 0.000000896 0.000000922 0.000000091 8 7 0.000000153 0.000001255 -0.000000117 9 7 0.000000147 -0.000000026 0.000000037 10 7 -0.000000770 -0.000001070 -0.000000041 11 6 0.000000660 0.000001024 0.000000012 12 6 -0.000000346 0.000001647 -0.000000030 13 6 0.000000192 0.000001333 -0.000000013 14 6 0.000000341 0.000000612 0.000000067 15 6 -0.000000304 0.000000123 0.000000049 16 6 0.000000018 -0.000000655 0.000000013 17 6 -0.000000497 -0.000001130 -0.000000013 18 6 -0.000001233 -0.000001024 -0.000000102 19 6 -0.000001353 -0.000000454 -0.000000088 20 6 -0.000000871 0.000000218 -0.000000114 21 6 0.000000022 0.000000488 -0.000000052 22 6 0.000000342 0.000000070 -0.000000003 23 6 0.000001029 -0.000000508 0.000000128 24 6 0.000000470 -0.000000362 0.000000042 25 6 0.000000184 -0.000000503 0.000000008 26 6 0.000000572 -0.000000726 0.000000054 27 6 0.000000325 -0.000000988 -0.000000006 28 6 -0.000000302 -0.000000793 -0.000000019 29 6 -0.000000651 -0.000000496 -0.000000120 30 6 -0.000000466 -0.000000369 -0.000000031 31 6 -0.000000674 -0.000000825 0.000000100 32 1 0.000000973 0.000000807 0.000000059 33 1 -0.000000746 0.000001792 -0.000000109 34 1 0.000000520 -0.000000763 0.000000055 35 1 -0.000001522 -0.000001410 -0.000000079 36 1 -0.000000398 0.000000758 -0.000000052 37 1 0.000001503 -0.000000764 0.000000116 38 1 0.000001126 -0.000000773 0.000000090 39 1 0.000000669 -0.000001047 0.000000075 40 1 -0.000001254 -0.000000446 -0.000000058 41 1 -0.000000807 -0.000000213 -0.000000024 42 1 -0.000000322 0.000001543 -0.000000068 43 1 0.000000554 0.000001714 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001797 RMS 0.000000699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000100 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 76 163 DE= 3.23D-11 DEPred=-3.08D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 4.17D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00313 0.00361 0.00499 0.00850 0.00963 Eigenvalues --- 0.01339 0.01570 0.01667 0.01729 0.01820 Eigenvalues --- 0.01949 0.01978 0.02003 0.02044 0.02107 Eigenvalues --- 0.02137 0.02154 0.02172 0.02201 0.02209 Eigenvalues --- 0.02216 0.02236 0.02268 0.02330 0.02383 Eigenvalues --- 0.02496 0.02555 0.02597 0.02623 0.03031 Eigenvalues --- 0.03260 0.03954 0.04834 0.05445 0.05522 Eigenvalues --- 0.05804 0.06029 0.06545 0.07030 0.07498 Eigenvalues --- 0.07603 0.08083 0.09273 0.11103 0.12321 Eigenvalues --- 0.13227 0.15055 0.15768 0.15843 0.15908 Eigenvalues --- 0.15991 0.15999 0.16006 0.16020 0.16184 Eigenvalues --- 0.16571 0.17389 0.19302 0.20400 0.21248 Eigenvalues --- 0.22006 0.22585 0.22871 0.23090 0.23859 Eigenvalues --- 0.24082 0.24520 0.24864 0.25004 0.25023 Eigenvalues --- 0.25902 0.25999 0.26224 0.26917 0.28126 Eigenvalues --- 0.29531 0.30006 0.31113 0.31336 0.32788 Eigenvalues --- 0.33244 0.33551 0.34401 0.34754 0.34958 Eigenvalues --- 0.35083 0.35229 0.35297 0.35402 0.35421 Eigenvalues --- 0.35454 0.35517 0.35673 0.35856 0.36031 Eigenvalues --- 0.36138 0.36475 0.36903 0.40494 0.42385 Eigenvalues --- 0.42546 0.43710 0.44715 0.45856 0.46599 Eigenvalues --- 0.47191 0.47943 0.48239 0.49869 0.50325 Eigenvalues --- 0.50997 0.52022 0.52486 0.52936 0.54261 Eigenvalues --- 0.54749 0.57123 0.57924 0.58719 0.60583 Eigenvalues --- 0.64513 0.68272 1.28536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-2.43130539D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.12601699D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 -0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 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0.00191 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 0.000039 0.000004 NO Predicted change in Energy=-4.876729D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675924 5.266872 7.282227 2 9 0 -1.112105 8.030617 3.892179 3 9 0 3.895930 9.709999 3.958768 4 8 0 3.114744 5.646234 4.846708 5 1 0 3.306543 5.419899 3.914991 6 7 0 5.274110 7.430737 0.935002 7 7 0 4.410511 6.014516 2.459437 8 7 0 4.980446 7.078949 3.073796 9 7 0 2.050510 7.512680 8.466843 10 7 0 -0.484128 9.387363 15.401934 11 6 0 4.610253 6.276175 1.179775 12 6 0 5.484044 7.909614 2.148439 13 6 0 4.949454 7.185148 4.522151 14 6 0 3.544675 6.939809 5.041686 15 6 0 2.434309 8.036714 4.932843 16 6 0 1.071788 7.565207 4.585899 17 6 0 0.122050 8.444063 4.215654 18 6 0 0.362446 9.864354 4.399274 19 6 0 1.650032 10.255207 4.347594 20 6 0 2.671530 9.404776 4.441681 21 6 0 3.085486 7.562563 6.293819 22 6 0 2.306292 6.890299 7.353246 23 6 0 1.026370 5.483222 8.854796 24 6 0 1.324867 6.728199 9.334689 25 6 0 0.937750 7.281968 10.646725 26 6 0 0.400419 6.469918 11.652756 27 6 0 0.031001 7.006637 12.875492 28 6 0 0.201132 8.375243 13.112443 29 6 0 0.743909 9.195427 12.117801 30 6 0 1.107987 8.648381 10.897406 31 6 0 -0.177887 8.935538 14.378872 32 1 0 4.264359 5.609163 0.403792 33 1 0 5.980237 8.834821 2.399914 34 1 0 0.846359 6.508848 4.649404 35 1 0 -0.458758 10.489148 4.744689 36 1 0 3.720692 8.340018 6.705881 37 1 0 0.459342 4.694693 9.327246 38 1 0 0.277627 5.404636 11.490614 39 1 0 -0.382984 6.371195 13.650073 40 1 0 0.876361 10.255203 12.304023 41 1 0 1.529258 9.276676 10.121817 42 1 0 5.323219 8.167801 4.797228 43 1 0 5.598896 6.417468 4.951395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186890 0.000000 3 F 5.976219 5.282535 0.000000 4 O 2.854097 4.945975 4.232361 0.000000 5 H 3.744411 5.132331 4.330618 0.977809 0.000000 6 N 7.610290 7.063179 4.029587 4.811314 4.098185 7 N 5.594304 6.051174 4.021117 2.741114 1.921185 8 N 5.649281 6.220498 2.980230 2.945629 2.502400 9 N 2.566571 5.585512 5.343831 4.209702 5.164950 10 N 9.358094 11.606446 12.257042 11.762684 12.730272 11 C 6.846087 6.571194 4.474842 4.009959 3.148695 12 C 6.916765 6.823815 3.006789 4.244658 3.749786 13 C 4.691886 6.152575 2.793239 2.416558 2.486745 14 C 3.363179 4.919027 2.995003 1.377024 1.906902 15 C 3.710361 3.695953 2.425911 2.486927 2.940159 16 C 3.594094 2.338214 3.601278 2.814986 3.169636 17 C 4.681126 1.341161 3.988829 4.145153 4.401927 18 C 5.583323 2.407081 3.564181 5.056469 5.353075 19 C 5.787593 3.575697 2.343607 4.861803 5.129461 20 C 5.116853 4.062777 1.351119 3.806196 4.069384 21 C 2.869497 4.858675 3.274258 2.401521 3.209158 22 C 1.742964 4.996474 4.690431 2.912735 3.870939 23 C 1.715139 5.974099 7.076094 4.522461 5.441036 24 C 2.543879 6.103773 6.663485 4.951392 5.917078 25 C 3.990659 7.098329 7.705514 6.407428 7.375278 26 C 4.709115 8.059161 9.050646 7.373487 8.331933 27 C 6.084174 9.113459 10.087310 8.707557 9.671478 28 C 6.769668 9.319691 9.961068 9.179271 10.147451 29 C 6.299601 8.512486 8.761840 8.431277 9.386575 30 C 4.982637 7.374527 7.552772 7.046340 8.000679 31 C 8.201104 10.567042 11.214916 10.607690 11.575568 32 H 7.357311 6.851179 5.439711 4.589389 3.644414 33 H 7.422557 7.292113 2.745960 4.936085 4.594104 34 H 3.026953 2.593213 4.474845 2.434872 2.788848 35 H 6.186125 2.682910 4.493112 6.019480 6.368922 36 H 3.735971 5.600765 3.074766 3.328689 4.060502 37 H 2.447358 6.567936 8.110733 5.294508 6.158326 38 H 4.436749 8.158637 9.399840 7.228354 8.158715 39 H 6.782927 9.924807 11.107571 9.500469 10.454157 40 H 7.123284 8.925351 8.891475 9.047900 9.983075 41 H 4.915619 6.880251 6.616048 6.597019 7.520516 42 H 5.281417 6.500103 2.262420 3.352329 3.520836 43 H 4.705992 6.982960 3.837468 2.603224 2.706319 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193103 6.625936 6.152853 0.000000 10 N 15.693241 14.242255 13.681130 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821930 15.424073 12 C 1.321297 2.200134 1.341604 7.202009 14.610200 13 C 3.610174 2.432207 1.452574 4.906296 12.358933 14 C 4.482946 2.876430 2.439957 3.780530 11.382290 15 C 4.941094 3.756647 3.294872 3.593197 10.951868 16 C 5.568360 4.251300 4.219064 4.002797 11.078256 17 C 6.191383 5.232389 5.174107 4.760151 11.242336 18 C 6.484451 5.913633 5.553494 4.992499 11.045486 19 C 5.723404 5.400819 4.775231 4.964881 11.291866 20 C 4.792395 4.295022 3.551292 4.490837 11.405509 21 C 5.790023 4.342191 3.767400 2.407426 9.951372 22 C 7.091816 5.398527 5.049789 1.301108 8.877115 23 C 9.195609 7.255019 7.183385 2.306094 7.771032 24 C 9.308319 7.569652 7.258448 1.376635 6.866956 25 C 10.636903 8.983217 8.586842 2.458322 5.391330 26 C 11.812971 10.040187 9.744030 3.736335 4.832209 27 C 13.047810 11.342778 10.980686 4.875519 3.509434 28 C 13.225629 11.695232 11.193599 5.074033 2.595330 29 C 12.193926 10.809540 10.208905 4.227095 3.511474 30 C 10.866863 9.436272 8.869494 2.843555 4.834429 31 C 14.585140 13.101859 12.564237 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575389 16.179222 33 H 2.148496 3.228267 2.129973 7.348363 14.530858 34 H 5.852489 4.212303 4.460743 4.126803 11.210395 35 H 7.532155 6.996749 6.633723 5.386113 10.714077 36 H 6.045075 4.890409 4.045901 2.564173 9.715904 37 H 10.054734 8.032463 8.076551 3.348605 7.733895 38 H 11.852884 9.950621 9.785840 4.090252 5.633899 39 H 13.957018 12.179292 11.879602 5.838729 3.489487 40 H 12.512890 11.286696 10.589107 4.860453 3.493012 41 H 10.091034 8.812229 8.149558 2.474333 5.652045 42 H 3.932234 3.306802 2.067198 4.960432 12.152054 43 H 4.154950 2.790069 2.084566 5.113600 12.451395 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615598 1.517732 0.000000 15 C 4.681853 4.131579 2.686966 1.564595 0.000000 16 C 5.077797 5.052507 3.896767 2.591145 1.482953 17 C 5.836118 5.771481 4.998263 3.828768 2.454961 18 C 6.425268 5.926047 5.313557 4.369466 2.813820 19 C 5.884784 5.003772 4.510201 3.881146 2.424731 20 C 4.918010 3.924883 3.181534 2.682993 1.472790 21 C 5.489367 4.801843 2.599158 1.471908 1.581488 22 C 6.617940 6.182808 3.884370 2.622852 2.681232 23 C 8.507581 8.410318 6.087606 4.796177 4.887159 24 C 8.803449 8.386696 6.042098 4.837582 4.724333 25 C 10.204021 9.658343 7.322127 6.191090 5.954643 26 C 11.289091 10.874190 8.488274 7.335761 7.193663 27 C 12.581452 12.067340 9.695429 8.585970 8.361975 28 C 12.893216 12.179300 9.887163 8.853071 8.485726 29 C 11.962904 11.113522 8.911886 7.937474 7.471525 30 C 10.598377 9.810202 7.585630 6.568571 6.140788 31 C 14.290370 13.516414 11.247596 10.248094 9.841693 32 H 1.080138 3.134247 4.462507 4.878384 5.454759 33 H 3.148375 1.079562 2.878859 4.062264 4.430159 34 H 5.124389 5.452072 4.160404 2.760529 2.221777 35 H 7.493506 6.979356 6.341505 5.358497 3.797324 36 H 5.965619 4.905602 2.759031 2.181997 2.211434 37 H 9.279679 9.333735 7.032240 5.738105 5.863477 38 H 11.218050 10.984440 8.576460 7.390469 7.388063 39 H 13.433160 13.002935 10.602658 9.479143 9.311348 40 H 12.390460 11.395982 9.304452 8.417438 7.853864 41 H 9.922483 9.004662 6.886834 5.943953 5.411292 42 H 4.143976 2.666197 1.086726 2.175073 2.895061 43 H 3.901602 3.177460 1.093324 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442128 2.733845 2.354757 1.332495 0.000000 21 C 2.640450 3.725287 4.037634 3.619206 2.644905 22 C 3.104466 4.126691 4.620551 4.559301 3.864350 23 C 4.749758 5.577275 6.283851 6.593608 6.128680 24 C 4.828627 5.531318 5.926217 6.116914 5.737516 25 C 6.068921 6.585932 6.784566 7.001896 6.783427 26 C 7.182678 7.699690 8.008536 8.321979 8.109929 27 C 8.373326 8.778797 8.951127 9.268199 9.157108 28 C 8.609074 8.897406 8.840973 9.080537 9.074410 29 C 7.713279 7.962109 7.756845 7.894321 7.917220 30 C 6.403881 6.757190 6.652830 6.765777 6.685296 31 C 9.967036 10.179514 10.037282 10.281505 10.348291 32 H 5.613255 6.302831 7.021072 6.631290 5.766137 33 H 5.521170 6.145564 6.051194 4.955968 3.929530 34 H 1.082010 2.111355 3.399435 3.843460 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480136 4.377474 4.349926 3.676560 2.713126 37 H 5.576317 6.348221 7.142807 7.558703 7.137745 38 H 7.278314 7.885896 8.377553 8.742670 8.450997 39 H 9.257499 9.672647 9.916407 10.283717 10.164997 40 H 8.175800 8.322915 7.931074 7.993956 8.109394 41 H 5.812469 6.128315 5.869781 5.857796 5.795269 42 H 4.299121 5.240869 5.257940 4.248734 2.947538 43 H 4.684613 5.885937 6.293352 5.539525 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540541 1.475790 0.000000 26 C 6.092755 4.721744 3.032155 2.508934 1.400089 27 C 7.277180 5.973750 4.413338 3.780066 2.421859 28 C 7.448059 6.309130 5.212712 4.271646 2.796001 29 C 6.485985 5.518663 4.950500 3.764364 2.421355 30 C 5.126648 4.133746 3.767910 2.485200 1.399609 31 C 8.826253 7.727456 6.624510 5.707398 4.231768 32 H 6.316481 7.332820 9.050961 9.468568 10.898729 33 H 5.016046 6.466416 8.799972 8.614025 9.790195 34 H 2.971212 3.096396 4.332393 4.714763 6.047638 35 H 4.850399 5.234671 6.645139 6.196302 6.860777 36 H 1.085227 2.126333 4.476437 3.904941 4.939078 37 H 4.931834 3.482612 1.080050 2.210053 2.943448 38 H 6.288673 4.841539 2.741228 2.737982 2.161548 39 H 8.219740 6.866711 5.076363 4.654755 3.404988 40 H 6.946445 6.154468 5.889946 4.632262 3.404487 41 H 4.473656 3.736785 4.030946 2.675085 2.145756 42 H 2.759266 4.155368 6.491050 6.216738 7.364350 43 H 3.070924 4.102889 6.084189 6.130020 7.410157 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925189 13.244529 13.626109 12.746485 11.371696 33 H 11.060842 12.184966 12.180622 11.044750 9.796987 34 H 7.017644 8.281373 8.690385 7.937579 6.609356 35 H 8.038270 8.858764 8.655828 7.581748 6.610525 36 H 6.244442 7.311349 7.309759 6.235530 4.948757 37 H 2.926242 4.256596 5.285909 5.303280 4.303230 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405001 3.871143 40 H 3.870277 3.405054 2.154931 1.084135 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609009 9.726984 9.768399 8.695797 7.430432 43 H 8.481460 9.702571 9.978549 9.090948 7.778193 31 32 33 34 35 31 C 0.000000 32 H 15.036661 0.000000 33 H 13.469524 4.163366 0.000000 34 H 10.079705 5.524253 6.068530 0.000000 35 H 9.762688 8.060116 7.049498 4.189892 0.000000 36 H 8.627187 6.889809 4.887916 3.980461 5.092429 37 H 6.626443 9.743841 9.777978 5.032211 7.444356 38 H 4.584408 11.783612 11.266178 6.953050 8.479507 39 H 2.673774 14.058537 13.157740 9.085278 9.811684 40 H 2.675435 13.216645 11.232026 8.522281 7.679896 41 H 4.599264 10.741110 8.923802 6.170457 5.859677 42 H 11.075175 5.193274 2.573656 4.776636 6.230785 43 H 11.339719 4.807811 3.535403 4.762999 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585199 2.284119 0.000000 39 H 8.302905 4.712431 2.456401 0.000000 40 H 6.564856 6.320947 4.954606 4.299223 0.000000 41 H 4.165133 4.771858 4.293353 4.954501 2.479074 42 H 2.498141 7.499389 8.825786 10.684635 8.971274 43 H 3.209684 6.966422 8.491356 10.557085 9.544196 41 42 43 41 H 0.000000 42 H 6.631365 0.000000 43 H 7.174280 1.778603 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): 0.3240871 0.0641933 0.0618320 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 2862.2129232622 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 = 2862.1788310509 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000022 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2526. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3307 1205. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2526. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2489 1744. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001213 -0.000000342 0.000000104 2 9 -0.000000257 -0.000001793 0.000000047 3 9 -0.000001092 0.000000831 -0.000000153 4 8 0.000001026 0.000000403 0.000000006 5 1 0.000001056 0.000000464 0.000000166 6 7 -0.000000048 0.000001499 -0.000000156 7 7 0.000000750 0.000000985 0.000000008 8 7 0.000000131 0.000001368 0.000000005 9 7 0.000000003 0.000000025 -0.000000010 10 7 -0.000000860 -0.000001014 -0.000000014 11 6 0.000000653 0.000001027 0.000000128 12 6 -0.000000081 0.000001322 -0.000000082 13 6 0.000000207 0.000001345 0.000000008 14 6 0.000000157 0.000000556 0.000000052 15 6 -0.000000128 0.000000118 -0.000000166 16 6 -0.000000087 -0.000000597 0.000000041 17 6 -0.000000437 -0.000001193 0.000000006 18 6 -0.000001199 -0.000001040 -0.000000069 19 6 -0.000001425 -0.000000151 -0.000000123 20 6 -0.000001047 0.000000002 0.000000051 21 6 0.000000048 0.000000410 -0.000000001 22 6 0.000000333 0.000000123 0.000000064 23 6 0.000001182 -0.000000495 0.000000028 24 6 0.000000469 -0.000000305 0.000000042 25 6 0.000000208 -0.000000441 0.000000029 26 6 0.000000652 -0.000000722 0.000000023 27 6 0.000000360 -0.000000772 0.000000127 28 6 -0.000000348 -0.000000808 -0.000000048 29 6 -0.000000813 -0.000000509 0.000000025 30 6 -0.000000493 -0.000000460 -0.000000023 31 6 -0.000000549 -0.000000968 -0.000000088 32 1 0.000000931 0.000000850 0.000000054 33 1 -0.000000692 0.000001774 -0.000000070 34 1 0.000000537 -0.000000739 0.000000032 35 1 -0.000001498 -0.000001444 -0.000000087 36 1 -0.000000390 0.000000792 -0.000000029 37 1 0.000001520 -0.000000792 0.000000124 38 1 0.000001175 -0.000000795 0.000000115 39 1 0.000000713 -0.000001043 0.000000064 40 1 -0.000001319 -0.000000480 -0.000000093 41 1 -0.000000831 -0.000000202 -0.000000069 42 1 -0.000000332 0.000001533 -0.000000047 43 1 0.000000603 0.000001680 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001793 RMS 0.000000703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000042 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 76 164 DE= 6.82D-12 DEPred=-4.88D-11 R=-1.40D-01 Trust test=-1.40D-01 RLast= 9.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00306 0.00351 0.00487 0.00874 0.00940 Eigenvalues --- 0.01339 0.01570 0.01675 0.01729 0.01820 Eigenvalues --- 0.01947 0.01979 0.01995 0.02044 0.02107 Eigenvalues --- 0.02138 0.02154 0.02173 0.02201 0.02208 Eigenvalues --- 0.02215 0.02236 0.02266 0.02333 0.02383 Eigenvalues --- 0.02495 0.02555 0.02597 0.02623 0.03026 Eigenvalues --- 0.03247 0.03913 0.04829 0.05462 0.05529 Eigenvalues --- 0.05804 0.06017 0.06538 0.07034 0.07495 Eigenvalues --- 0.07613 0.08085 0.09273 0.11100 0.12308 Eigenvalues --- 0.13243 0.15043 0.15764 0.15843 0.15910 Eigenvalues --- 0.15991 0.15999 0.16006 0.16021 0.16185 Eigenvalues --- 0.16562 0.17374 0.19295 0.20389 0.21249 Eigenvalues --- 0.22005 0.22587 0.22871 0.23088 0.23857 Eigenvalues --- 0.24081 0.24518 0.24866 0.25003 0.25021 Eigenvalues --- 0.25903 0.25999 0.26182 0.26924 0.28122 Eigenvalues --- 0.29510 0.30003 0.31108 0.31338 0.32788 Eigenvalues --- 0.33233 0.33543 0.34402 0.34754 0.34959 Eigenvalues --- 0.35087 0.35228 0.35297 0.35403 0.35421 Eigenvalues --- 0.35455 0.35516 0.35672 0.35857 0.36031 Eigenvalues --- 0.36134 0.36479 0.36949 0.40527 0.42393 Eigenvalues --- 0.42546 0.43664 0.44703 0.45856 0.46599 Eigenvalues --- 0.47157 0.47940 0.48240 0.49858 0.50350 Eigenvalues --- 0.50999 0.52038 0.52442 0.52935 0.54261 Eigenvalues --- 0.54678 0.57129 0.57918 0.58736 0.60624 Eigenvalues --- 0.64513 0.68285 1.28539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-2.92669041D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05938733D-03 Quartic linear search produced a step of -0.66146. Iteration 1 RMS(Cart)= 0.00002854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29372 R2 3.24114 -0.00000 -0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 0.00000 0.00000 -0.00000 0.00000 2.55325 R5 1.84779 -0.00000 -0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 0.00000 -0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 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R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 0.00000 -0.00000 0.00000 0.00000 2.78884 R37 2.64578 -0.00000 -0.00000 0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 -0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 -0.00000 -0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 -0.00000 -0.00000 0.00000 -0.00000 2.04854 R43 2.64333 -0.00000 -0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 -0.00000 -0.00000 0.00000 0.00000 2.71321 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 -0.00000 -0.00000 -0.00000 -0.00000 1.55291 A2 1.86620 0.00000 -0.00000 0.00000 -0.00000 1.86620 A3 1.79354 -0.00000 -0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 -0.00000 0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 -0.00000 -0.00000 0.00000 -0.00000 1.90881 A6 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 0.00000 -0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 -0.00000 -0.00000 0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 -0.00000 -0.00000 -0.00000 -0.00000 2.15754 A11 2.12359 -0.00000 0.00000 -0.00000 0.00000 2.12359 A12 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 -0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 -0.00000 -0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 -0.00000 -0.00000 -0.00000 -0.00000 1.88721 A17 1.90441 -0.00000 0.00000 -0.00000 0.00000 1.90441 A18 1.95828 0.00000 -0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 -0.00000 -0.00000 0.00000 0.00000 1.87749 A20 1.90840 0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 -0.00000 -0.00000 0.00000 0.00000 1.97400 A22 2.01215 0.00000 0.00000 0.00000 0.00000 2.01216 A23 2.00480 -0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11733 0.00000 -0.00000 -0.00000 -0.00000 2.11732 A25 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-2.99768 D22 1.21138 0.00000 0.00001 0.00000 0.00001 1.21139 D23 2.26705 0.00000 0.00001 0.00001 0.00002 2.26707 D24 0.11826 0.00000 0.00001 0.00001 0.00002 0.11828 D25 -1.95586 0.00000 0.00001 0.00001 0.00002 -1.95584 D26 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D27 -3.13383 0.00000 0.00000 0.00000 0.00000 -3.13383 D28 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D29 -3.13413 0.00000 0.00000 -0.00000 -0.00000 -3.13413 D30 1.16500 0.00000 0.00000 -0.00000 0.00000 1.16500 D31 -1.33826 0.00000 0.00000 -0.00000 -0.00000 -1.33826 D32 -2.64306 0.00000 0.00000 -0.00000 0.00000 -2.64306 D33 -3.01131 0.00000 0.00000 -0.00000 0.00000 -3.01131 D34 0.76861 0.00000 0.00000 -0.00000 -0.00000 0.76861 D35 -0.53618 0.00000 0.00000 -0.00000 0.00000 -0.53618 D36 -0.91170 0.00000 0.00000 -0.00000 0.00000 -0.91170 D37 2.86822 0.00000 0.00000 -0.00000 -0.00000 2.86822 D38 1.56342 0.00000 0.00000 -0.00000 -0.00000 1.56342 D39 -0.03816 -0.00000 0.00000 0.00000 0.00001 -0.03816 D40 -2.58610 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0.00003 3.04326 D77 1.24513 0.00000 0.00002 0.00001 0.00003 1.24517 D78 -1.91114 0.00000 0.00002 0.00001 0.00003 -1.91111 D79 -2.69731 0.00000 0.00002 0.00001 0.00003 -2.69727 D80 0.42960 0.00000 0.00002 0.00001 0.00003 0.42963 D81 0.00920 -0.00000 -0.00000 0.00000 -0.00000 0.00920 D82 3.13985 -0.00000 -0.00000 0.00000 0.00000 3.13985 D83 -3.12008 0.00000 0.00000 -0.00000 0.00000 -3.12008 D84 0.01057 -0.00000 -0.00000 0.00000 0.00000 0.01057 D85 -2.95254 0.00000 0.00001 -0.00001 0.00000 -2.95254 D86 0.18978 0.00000 0.00001 -0.00001 -0.00000 0.18978 D87 0.20045 0.00000 0.00001 -0.00001 -0.00000 0.20045 D88 -2.94042 0.00000 0.00001 -0.00001 -0.00000 -2.94042 D89 -3.13180 0.00000 0.00000 -0.00000 -0.00000 -3.13180 D90 0.02286 0.00000 0.00000 -0.00000 -0.00000 0.02286 D91 0.00907 0.00000 0.00000 -0.00000 0.00000 0.00907 D92 -3.11945 0.00000 0.00000 -0.00000 0.00000 -3.11945 D93 3.13372 -0.00000 -0.00000 0.00000 0.00000 3.13372 D94 -0.00710 -0.00000 -0.00000 0.00000 0.00000 -0.00710 D95 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0.00191 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 0.000029 0.000004 NO Predicted change in Energy=-2.632742D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675973 5.266847 7.282244 2 9 0 -1.112108 8.030637 3.892240 3 9 0 3.895937 9.709992 3.958766 4 8 0 3.114745 5.646227 4.846700 5 1 0 3.306528 5.419899 3.914979 6 7 0 5.274101 7.430743 0.934988 7 7 0 4.410481 6.014529 2.459416 8 7 0 4.980436 7.078948 3.073780 9 7 0 2.050517 7.512674 8.466840 10 7 0 -0.484177 9.387385 15.401903 11 6 0 4.610224 6.276192 1.179755 12 6 0 5.484048 7.909608 2.148427 13 6 0 4.949456 7.185137 4.522137 14 6 0 3.544681 6.939800 5.041682 15 6 0 2.434320 8.036710 4.932855 16 6 0 1.071793 7.565212 4.585928 17 6 0 0.122054 8.444074 4.215699 18 6 0 0.362460 9.864364 4.399319 19 6 0 1.650048 10.255211 4.347625 20 6 0 2.671542 9.404774 4.441696 21 6 0 3.085508 7.562549 6.293822 22 6 0 2.306316 6.890285 7.353251 23 6 0 1.026407 5.483204 8.854807 24 6 0 1.324882 6.728191 9.334690 25 6 0 0.937749 7.281966 10.646718 26 6 0 0.400426 6.469918 11.652755 27 6 0 0.030995 7.006643 12.875484 28 6 0 0.201105 8.375254 13.112423 29 6 0 0.743874 9.195436 12.117776 30 6 0 1.107965 8.648384 10.897387 31 6 0 -0.177927 8.935555 14.378846 32 1 0 4.264315 5.609191 0.403769 33 1 0 5.980258 8.834805 2.399906 34 1 0 0.846359 6.508854 4.649433 35 1 0 -0.458737 10.489161 4.744745 36 1 0 3.720723 8.339997 6.705883 37 1 0 0.459389 4.694671 9.327262 38 1 0 0.277649 5.404633 11.490623 39 1 0 -0.382985 6.371203 13.650070 40 1 0 0.876312 10.255215 12.303989 41 1 0 1.529232 9.276677 10.121795 42 1 0 5.323226 8.167788 4.797216 43 1 0 5.598902 6.417453 4.951370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186912 0.000000 3 F 5.976226 5.282535 0.000000 4 O 2.854097 4.945977 4.232360 0.000000 5 H 3.744411 5.132330 4.330613 0.977809 0.000000 6 N 7.610298 7.063206 4.029583 4.811321 4.098193 7 N 5.594303 6.051170 4.021101 2.741113 1.921187 8 N 5.649279 6.220505 2.980223 2.945631 2.502405 9 N 2.566571 5.585467 5.343829 4.209705 5.164950 10 N 9.358095 11.606352 12.257034 11.762687 12.730272 11 C 6.846092 6.571205 4.474828 4.009963 3.148700 12 C 6.916770 6.823841 3.006793 4.244664 3.749794 13 C 4.691878 6.152577 2.793238 2.416558 2.486749 14 C 3.363177 4.919027 2.995004 1.377024 1.906902 15 C 3.710372 3.695953 2.425911 2.486928 2.940156 16 C 3.594112 2.338214 3.601278 2.814988 3.169634 17 C 4.681147 1.341161 3.988829 4.145155 4.401925 18 C 5.583345 2.407080 3.564180 5.056471 5.353073 19 C 5.787611 3.575698 2.343607 4.861805 5.129459 20 C 5.116865 4.062777 1.351119 3.806196 4.069381 21 C 2.869497 4.858671 3.274263 2.401522 3.209157 22 C 1.742964 4.996460 4.690434 2.912736 3.870939 23 C 1.715139 5.974088 7.076098 4.522461 5.441035 24 C 2.543879 6.103732 6.663485 4.951394 5.917078 25 C 3.990660 7.098267 7.705511 6.407430 7.375278 26 C 4.709115 8.059106 9.050643 7.373491 8.331935 27 C 6.084174 9.113392 10.087306 8.707561 9.671480 28 C 6.769669 9.319607 9.961062 9.179274 10.147451 29 C 6.299602 8.512395 8.761833 8.431278 9.386573 30 C 4.982638 7.374444 7.552766 7.046341 8.000676 31 C 8.201104 10.566952 11.214909 10.607693 11.575568 32 H 7.357318 6.851186 5.439694 4.589392 3.644418 33 H 7.422562 7.292147 2.745977 4.936092 4.594112 34 H 3.026968 2.593214 4.474844 2.434874 2.788849 35 H 6.186150 2.682908 4.493112 6.019483 6.368920 36 H 3.735966 5.600764 3.074775 3.328689 4.060502 37 H 2.447358 6.567933 8.110737 5.294507 6.158325 38 H 4.436749 8.158599 9.399840 7.228360 8.158720 39 H 6.782928 9.924746 11.107567 9.500474 10.454161 40 H 7.123285 8.925250 8.891465 9.047901 9.983072 41 H 4.915620 6.880163 6.616040 6.597018 7.520511 42 H 5.281408 6.500101 2.262421 3.352329 3.520839 43 H 4.705979 6.982962 3.837468 2.603225 2.706326 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193107 6.625934 6.152856 0.000000 10 N 15.693242 14.242254 13.681136 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821930 15.424070 12 C 1.321297 2.200134 1.341604 7.202016 14.610208 13 C 3.610174 2.432208 1.452574 4.906303 12.358948 14 C 4.482952 2.876427 2.439957 3.780532 11.382291 15 C 4.941103 3.756638 3.294871 3.593183 10.951845 16 C 5.568379 4.251295 4.219069 4.002766 11.078207 17 C 6.191405 5.232383 5.174111 4.760112 11.242264 18 C 6.484467 5.913622 5.553494 4.992465 11.045414 19 C 5.723414 5.400806 4.775229 4.964858 11.291816 20 C 4.792401 4.295009 3.551289 4.490823 11.405481 21 C 5.790027 4.342187 3.767399 2.407426 9.951373 22 C 7.091822 5.398525 5.049790 1.301108 8.877115 23 C 9.195616 7.255018 7.183385 2.306094 7.771033 24 C 9.308325 7.569651 7.258450 1.376635 6.866956 25 C 10.636907 8.983216 8.586846 2.458322 5.391330 26 C 11.812977 10.040189 9.744035 3.736335 4.832209 27 C 13.047815 11.342780 10.980692 4.875519 3.509434 28 C 13.225631 11.695231 11.193604 5.074033 2.595330 29 C 12.193926 10.809537 10.208910 4.227095 3.511474 30 C 10.866864 9.436268 8.869498 2.843554 4.834429 31 C 14.585142 13.101858 12.564243 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575387 16.179214 33 H 2.148496 3.228266 2.129973 7.348373 14.530870 34 H 5.852511 4.212303 4.460750 4.126771 11.210347 35 H 7.532171 6.996738 6.633723 5.386076 10.713990 36 H 6.045077 4.890404 4.045898 2.564180 9.715913 37 H 10.054741 8.032463 8.076552 3.348605 7.733896 38 H 11.852893 9.950626 9.785846 4.090252 5.633898 39 H 13.957025 12.179296 11.879608 5.838729 3.489486 40 H 12.512888 11.286690 10.589110 4.860453 3.493012 41 H 10.091033 8.812222 8.149561 2.474333 5.652045 42 H 3.932233 3.306802 2.067198 4.960437 12.152067 43 H 4.154946 2.790076 2.084566 5.113616 12.451425 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060817 3.615605 1.517732 0.000000 15 C 4.681852 4.131590 2.686964 1.564595 0.000000 16 C 5.077803 5.052526 3.896768 2.591145 1.482953 17 C 5.836124 5.771503 4.998264 3.828768 2.454961 18 C 6.425268 5.926065 5.313556 4.369466 2.813820 19 C 5.884780 5.003787 4.510200 3.881147 2.424731 20 C 4.918005 3.924894 3.181533 2.682993 1.472789 21 C 5.489367 4.801848 2.599156 1.471907 1.581489 22 C 6.617942 6.182814 3.884371 2.622852 2.681229 23 C 8.507585 8.410324 6.087605 4.796176 4.887159 24 C 8.803450 8.386703 6.042103 4.837583 4.724323 25 C 10.204021 9.658350 7.322136 6.191091 5.954628 26 C 11.289095 10.874198 8.488282 7.335763 7.193651 27 C 12.581454 12.067348 9.695439 8.585972 8.361959 28 C 12.893214 12.179308 9.887176 8.853073 8.485706 29 C 11.962898 11.113529 8.911900 7.937476 7.471502 30 C 10.598372 9.810209 7.585642 6.568571 6.140766 31 C 14.290367 13.516422 11.247610 10.248096 9.841671 32 H 1.080138 3.134247 4.462508 4.878384 5.454755 33 H 3.148375 1.079563 2.878857 4.062273 4.430176 34 H 5.124401 5.452092 4.160405 2.760528 2.221777 35 H 7.493506 6.979374 6.341505 5.358497 3.797325 36 H 5.965618 4.905605 2.759028 2.181997 2.211435 37 H 9.279683 9.333740 7.032237 5.738103 5.863480 38 H 11.218057 10.984449 8.576466 7.390472 7.388056 39 H 13.433164 13.002944 10.602668 9.479146 9.311334 40 H 12.390452 11.395988 9.304467 8.417439 7.853838 41 H 9.922474 9.004668 6.886846 5.943953 5.411266 42 H 4.143975 2.666197 1.086726 2.175072 2.895057 43 H 3.901604 3.177453 1.093325 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761750 2.373265 1.346594 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640447 3.725284 4.037634 3.619207 2.644907 22 C 3.104456 4.126680 4.620544 4.559298 3.864349 23 C 4.749752 5.577269 6.283849 6.593608 6.128681 24 C 4.828602 5.531285 5.926190 6.116897 5.737507 25 C 6.068886 6.585883 6.784522 7.001866 6.783410 26 C 7.182649 7.699648 8.008498 8.321954 8.109915 27 C 8.373291 8.778746 8.951079 9.268166 9.157090 28 C 8.609030 8.897342 8.840909 9.080494 9.074386 29 C 7.713228 7.962036 7.756772 7.894271 7.917192 30 C 6.403834 6.757123 6.652764 6.765732 6.685271 31 C 9.966989 10.179444 10.037214 10.281458 10.348265 32 H 5.613259 6.302833 7.021068 6.631282 5.766128 33 H 5.521195 6.145594 6.051223 4.955994 3.929551 34 H 1.082010 2.111355 3.399436 3.843461 3.429402 35 H 3.304122 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377473 4.349927 3.676564 2.713130 37 H 5.576316 6.348220 7.142811 7.558708 7.137748 38 H 7.278295 7.885869 8.377529 8.742654 8.450989 39 H 9.257467 9.672601 9.916363 10.283687 10.164981 40 H 8.175744 8.322834 7.930991 7.993897 8.109362 41 H 5.812416 6.128241 5.869707 5.857744 5.795240 42 H 4.299119 5.240867 5.257936 4.248730 2.947534 43 H 4.684615 5.885938 6.293351 5.539525 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475790 0.000000 26 C 6.092755 4.721744 3.032156 2.508934 1.400089 27 C 7.277181 5.973750 4.413338 3.780066 2.421859 28 C 7.448060 6.309129 5.212712 4.271646 2.796001 29 C 6.485985 5.518663 4.950500 3.764364 2.421356 30 C 5.126649 4.133746 3.767910 2.485200 1.399609 31 C 8.826254 7.727456 6.624511 5.707398 4.231768 32 H 6.316480 7.332821 9.050965 9.468568 10.898726 33 H 5.016054 6.466424 8.799979 8.614034 9.790205 34 H 2.971208 3.096384 4.332383 4.714735 6.047601 35 H 4.850400 5.234666 6.645139 6.196272 6.860726 36 H 1.085227 2.126334 4.476436 3.904946 4.939084 37 H 4.931834 3.482611 1.080050 2.210053 2.943448 38 H 6.288673 4.841539 2.741229 2.737982 2.161548 39 H 8.219740 6.866710 5.076364 4.654755 3.404988 40 H 6.946445 6.154468 5.889947 4.632262 3.404487 41 H 4.473657 3.736785 4.030946 2.675085 2.145756 42 H 2.759261 4.155367 6.491047 6.216741 7.364357 43 H 3.070923 4.102892 6.084189 6.130033 7.410177 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925191 13.244529 13.626103 12.746474 11.371687 33 H 11.060851 12.184976 12.180633 11.044762 9.796998 34 H 7.017613 8.281336 8.690340 7.937529 6.609308 35 H 8.038226 8.858707 8.655752 7.581661 6.610448 36 H 6.244446 7.311354 7.309768 6.235542 4.948769 37 H 2.926242 4.256597 5.285910 5.303280 4.303230 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147730 1.084042 2.155562 3.405000 3.871143 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609015 9.726992 9.768410 8.695810 7.430443 43 H 8.481478 9.702594 9.978576 9.090976 7.778219 31 32 33 34 35 31 C 0.000000 32 H 15.036654 0.000000 33 H 13.469535 4.163366 0.000000 34 H 10.079658 5.524263 6.068554 0.000000 35 H 9.762605 8.060112 7.049526 4.189893 0.000000 36 H 8.627196 6.889807 4.887921 3.980458 5.092432 37 H 6.626444 9.743846 9.777984 5.032205 7.444363 38 H 4.584408 11.783619 11.266187 6.953029 8.479479 39 H 2.673774 14.058539 13.157750 9.085246 9.811632 40 H 2.675435 13.216631 11.232038 8.522226 7.679795 41 H 4.599265 10.741097 8.923814 6.170405 5.859591 42 H 11.075187 5.193273 2.573655 4.776635 6.230780 43 H 11.339748 4.807814 3.535391 4.763001 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549444 0.000000 38 H 6.585199 2.284120 0.000000 39 H 8.302909 4.712432 2.456401 0.000000 40 H 6.564870 6.320947 4.954605 4.299223 0.000000 41 H 4.165148 4.771858 4.293353 4.954501 2.479075 42 H 2.498135 7.499384 8.825789 10.684642 8.971289 43 H 3.209680 6.966420 8.491370 10.557106 9.544227 41 42 43 41 H 0.000000 42 H 6.631377 0.000000 43 H 7.174306 1.778603 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): 0.3240882 0.0641935 0.0618321 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 2862.2136936861 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 = 2862.1796014551 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000014 0.000017 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. B after Tr= 0.000026 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1134. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1800 1307. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2285 1520. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001131 -0.000000155 0.000000001 2 9 -0.000000263 -0.000001783 0.000000029 3 9 -0.000001029 0.000000798 -0.000000122 4 8 0.000000827 0.000000406 0.000000037 5 1 0.000001138 0.000000486 0.000000060 6 7 0.000000039 0.000001255 -0.000000021 7 7 0.000000820 0.000000943 0.000000064 8 7 0.000000207 0.000001216 0.000000008 9 7 0.000000187 -0.000000002 0.000000074 10 7 -0.000000837 -0.000001051 -0.000000070 11 6 0.000000556 0.000001118 -0.000000092 12 6 -0.000000315 0.000001651 -0.000000027 13 6 0.000000190 0.000001337 0.000000055 14 6 0.000000549 0.000000722 -0.000000028 15 6 -0.000000408 -0.000000198 0.000000136 16 6 0.000000090 -0.000000706 0.000000033 17 6 -0.000000446 -0.000001008 -0.000000074 18 6 -0.000001240 -0.000000999 -0.000000023 19 6 -0.000001562 -0.000000466 -0.000000104 20 6 -0.000000879 0.000000238 -0.000000135 21 6 -0.000000084 0.000000535 -0.000000089 22 6 0.000000367 0.000000030 0.000000023 23 6 0.000001100 -0.000000607 0.000000193 24 6 0.000000452 -0.000000326 -0.000000017 25 6 0.000000209 -0.000000540 0.000000058 26 6 0.000000549 -0.000000749 0.000000105 27 6 0.000000389 -0.000000995 -0.000000017 28 6 -0.000000347 -0.000000726 -0.000000018 29 6 -0.000000746 -0.000000509 -0.000000112 30 6 -0.000000417 -0.000000287 0.000000030 31 6 -0.000000582 -0.000000892 0.000000006 32 1 0.000000946 0.000000855 0.000000083 33 1 -0.000000693 0.000001779 -0.000000111 34 1 0.000000546 -0.000000716 0.000000070 35 1 -0.000001446 -0.000001459 -0.000000051 36 1 -0.000000463 0.000000900 -0.000000072 37 1 0.000001522 -0.000000770 0.000000112 38 1 0.000001146 -0.000000762 0.000000106 39 1 0.000000678 -0.000001057 0.000000066 40 1 -0.000001297 -0.000000455 -0.000000092 41 1 -0.000000844 -0.000000205 -0.000000028 42 1 -0.000000245 0.000001484 -0.000000085 43 1 0.000000504 0.000001667 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001783 RMS 0.000000702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000046 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 76 165 DE= -6.05D-11 DEPred=-2.63D-12 R= 2.30D+01 Trust test= 2.30D+01 RLast= 9.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00306 0.00349 0.00476 0.00877 0.00933 Eigenvalues --- 0.01344 0.01570 0.01676 0.01733 0.01821 Eigenvalues --- 0.01945 0.01979 0.01993 0.02044 0.02107 Eigenvalues --- 0.02138 0.02154 0.02173 0.02201 0.02208 Eigenvalues --- 0.02216 0.02236 0.02266 0.02334 0.02383 Eigenvalues --- 0.02494 0.02555 0.02595 0.02624 0.03022 Eigenvalues --- 0.03234 0.03885 0.04832 0.05455 0.05526 Eigenvalues --- 0.05803 0.06026 0.06540 0.07031 0.07500 Eigenvalues --- 0.07613 0.08085 0.09273 0.11127 0.12331 Eigenvalues --- 0.13276 0.15070 0.15771 0.15847 0.15909 Eigenvalues --- 0.15991 0.15999 0.16006 0.16021 0.16188 Eigenvalues --- 0.16577 0.17410 0.19376 0.20415 0.21251 Eigenvalues --- 0.22006 0.22587 0.22871 0.23085 0.23858 Eigenvalues --- 0.24081 0.24521 0.24871 0.25003 0.25073 Eigenvalues --- 0.25902 0.26006 0.26215 0.26924 0.28130 Eigenvalues --- 0.29543 0.30011 0.31155 0.31347 0.32824 Eigenvalues --- 0.33256 0.33561 0.34401 0.34758 0.34959 Eigenvalues --- 0.35094 0.35230 0.35301 0.35408 0.35421 Eigenvalues --- 0.35463 0.35519 0.35678 0.35857 0.36031 Eigenvalues --- 0.36148 0.36487 0.36975 0.40548 0.42393 Eigenvalues --- 0.42546 0.43667 0.44756 0.45857 0.46599 Eigenvalues --- 0.47218 0.47939 0.48241 0.49900 0.50353 Eigenvalues --- 0.51005 0.52073 0.52651 0.52940 0.54267 Eigenvalues --- 0.54970 0.57129 0.57940 0.58754 0.60677 Eigenvalues --- 0.64514 0.68324 1.28537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-3.26779664D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.05773068D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 -0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 -0.00000 0.00000 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R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71321 -0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 0.00000 0.00000 0.00000 0.00000 1.55291 A2 1.86620 -0.00000 0.00000 -0.00000 -0.00000 1.86619 A3 1.79354 0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 -0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 -0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 -0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 -0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 -0.00000 0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90441 0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 -0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 -0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01216 -0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 -0.00000 0.00000 -0.00000 -0.00000 2.00480 A24 2.11732 0.00000 0.00000 0.00000 0.00000 2.11733 A25 2.10779 0.00000 0.00000 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-0.00000 -0.00717 D96 3.13519 0.00000 0.00000 0.00000 0.00000 3.13519 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D100 -0.01127 0.00000 0.00000 0.00000 0.00000 -0.01127 D101 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13370 0.00000 0.00000 0.00000 0.00000 3.13370 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D108 -0.00186 0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 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=-6.782880D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675962 5.266855 7.282239 2 9 0 -1.112108 8.030630 3.892230 3 9 0 3.895933 9.709995 3.958763 4 8 0 3.114746 5.646229 4.846703 5 1 0 3.306535 5.419899 3.914983 6 7 0 5.274099 7.430742 0.934990 7 7 0 4.410490 6.014524 2.459422 8 7 0 4.980439 7.078948 3.073783 9 7 0 2.050519 7.512675 8.466842 10 7 0 -0.484172 9.387381 15.401907 11 6 0 4.610231 6.276187 1.179760 12 6 0 5.484044 7.909611 2.148429 13 6 0 4.949457 7.185140 4.522140 14 6 0 3.544681 6.939803 5.041683 15 6 0 2.434318 8.036711 4.932852 16 6 0 1.071792 7.565210 4.585921 17 6 0 0.122052 8.444070 4.215691 18 6 0 0.362455 9.864360 4.399313 19 6 0 1.650042 10.255209 4.347619 20 6 0 2.671538 9.404774 4.441691 21 6 0 3.085504 7.562554 6.293821 22 6 0 2.306312 6.890289 7.353250 23 6 0 1.026400 5.483209 8.854804 24 6 0 1.324882 6.728192 9.334690 25 6 0 0.937752 7.281966 10.646720 26 6 0 0.400419 6.469919 11.652753 27 6 0 0.030990 7.006643 12.875483 28 6 0 0.201110 8.375252 13.112427 29 6 0 0.743888 9.195433 12.117783 30 6 0 1.107978 8.648382 10.897394 31 6 0 -0.177921 8.935552 14.378850 32 1 0 4.264325 5.609182 0.403775 33 1 0 5.980247 8.834812 2.399905 34 1 0 0.846361 6.508851 4.649426 35 1 0 -0.458743 10.489154 4.744740 36 1 0 3.720715 8.340005 6.705881 37 1 0 0.459380 4.694677 9.327257 38 1 0 0.277634 5.404635 11.490616 39 1 0 -0.382997 6.371203 13.650065 40 1 0 0.876333 10.255211 12.304000 41 1 0 1.529251 9.276675 10.121805 42 1 0 5.323227 8.167791 4.797218 43 1 0 5.598901 6.417457 4.951375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186902 0.000000 3 F 5.976224 5.282535 0.000000 4 O 2.854095 4.945976 4.232361 0.000000 5 H 3.744409 5.132333 4.330615 0.977809 0.000000 6 N 7.610293 7.063198 4.029582 4.811318 4.098189 7 N 5.594302 6.051175 4.021107 2.741114 1.921186 8 N 5.649278 6.220505 2.980226 2.945630 2.502402 9 N 2.566571 5.585478 5.343831 4.209704 5.164950 10 N 9.358095 11.606367 12.257037 11.762686 12.730271 11 C 6.846089 6.571204 4.474831 4.009961 3.148697 12 C 6.916766 6.823834 3.006790 4.244662 3.749790 13 C 4.691880 6.152578 2.793241 2.416558 2.486746 14 C 3.363177 4.919027 2.995005 1.377024 1.906902 15 C 3.710367 3.695953 2.425912 2.486927 2.940157 16 C 3.594104 2.338214 3.601278 2.814987 3.169636 17 C 4.681137 1.341161 3.988829 4.145154 4.401927 18 C 5.583334 2.407080 3.564180 5.056470 5.353075 19 C 5.787602 3.575697 2.343607 4.861804 5.129460 20 C 5.116860 4.062777 1.351119 3.806196 4.069382 21 C 2.869497 4.858671 3.274262 2.401521 3.209158 22 C 1.742964 4.996462 4.690434 2.912735 3.870939 23 C 1.715139 5.974087 7.076097 4.522459 5.441034 24 C 2.543879 6.103740 6.663486 4.951393 5.917078 25 C 3.990660 7.098279 7.705513 6.407429 7.375277 26 C 4.709115 8.059111 9.050645 7.373490 8.331934 27 C 6.084174 9.113400 10.087308 8.707559 9.671479 28 C 6.769669 9.319621 9.961065 9.179272 10.147450 29 C 6.299601 8.512416 8.761836 8.431277 9.386573 30 C 4.982638 7.374465 7.552769 7.046340 8.000676 31 C 8.201104 10.566967 11.214912 10.607692 11.575567 32 H 7.357314 6.851187 5.439698 4.589391 3.644416 33 H 7.422558 7.292136 2.745969 4.936089 4.594108 34 H 3.026962 2.593214 4.474844 2.434873 2.788849 35 H 6.186136 2.682909 4.493112 6.019480 6.368922 36 H 3.735968 5.600762 3.074773 3.328689 4.060502 37 H 2.447358 6.567928 8.110736 5.294506 6.158324 38 H 4.436750 8.158597 9.399842 7.228358 8.158719 39 H 6.782928 9.924749 11.107569 9.500473 10.454159 40 H 7.123285 8.925275 8.891469 9.047899 9.983072 41 H 4.915619 6.880190 6.616043 6.597017 7.520511 42 H 5.281410 6.500104 2.262425 3.352329 3.520837 43 H 4.705981 6.982962 3.837471 2.603224 2.706321 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193105 6.625935 6.152855 0.000000 10 N 15.693241 14.242255 13.681136 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821930 15.424070 12 C 1.321297 2.200134 1.341604 7.202013 14.610206 13 C 3.610174 2.432207 1.452574 4.906301 12.358946 14 C 4.482949 2.876428 2.439957 3.780531 11.382291 15 C 4.941098 3.756641 3.294871 3.593188 10.951850 16 C 5.568371 4.251298 4.219067 4.002775 11.078217 17 C 6.191398 5.232387 5.174111 4.760122 11.242276 18 C 6.484464 5.913629 5.553496 4.992472 11.045423 19 C 5.723411 5.400812 4.775231 4.964863 11.291824 20 C 4.792398 4.295014 3.551290 4.490828 11.405487 21 C 5.790025 4.342189 3.767399 2.407426 9.951373 22 C 7.091819 5.398526 5.049790 1.301108 8.877115 23 C 9.195612 7.255017 7.183384 2.306094 7.771033 24 C 9.308322 7.569651 7.258449 1.376635 6.866956 25 C 10.636905 8.983217 8.586845 2.458322 5.391330 26 C 11.812974 10.040189 9.744035 3.736335 4.832209 27 C 13.047813 11.342780 10.980691 4.875519 3.509434 28 C 13.225630 11.695231 11.193603 5.074033 2.595330 29 C 12.193925 10.809538 10.208908 4.227095 3.511474 30 C 10.866862 9.436269 8.869496 2.843554 4.834429 31 C 14.585141 13.101858 12.564242 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575387 16.179215 33 H 2.148496 3.228266 2.129973 7.348369 14.530867 34 H 5.852502 4.212303 4.460747 4.126781 11.210357 35 H 7.532168 6.996745 6.633724 5.386081 10.713999 36 H 6.045076 4.890406 4.045900 2.564178 9.715912 37 H 10.054736 8.032461 8.076550 3.348605 7.733895 38 H 11.852891 9.950625 9.785846 4.090253 5.633898 39 H 13.957023 12.179295 11.879608 5.838730 3.489487 40 H 12.512887 11.286692 10.589109 4.860452 3.493012 41 H 10.091031 8.812223 8.149558 2.474332 5.652045 42 H 3.932233 3.306802 2.067198 4.960436 12.152066 43 H 4.154948 2.790073 2.084566 5.113611 12.451420 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615602 1.517732 0.000000 15 C 4.681852 4.131585 2.686965 1.564595 0.000000 16 C 5.077801 5.052519 3.896768 2.591145 1.482953 17 C 5.836124 5.771497 4.998265 3.828768 2.454961 18 C 6.425271 5.926061 5.313557 4.369466 2.813819 19 C 5.884782 5.003782 4.510201 3.881146 2.424731 20 C 4.918006 3.924889 3.181534 2.682993 1.472790 21 C 5.489367 4.801846 2.599157 1.471908 1.581489 22 C 6.617940 6.182811 3.884370 2.622851 2.681230 23 C 8.507582 8.410320 6.087604 4.796175 4.887158 24 C 8.803449 8.386700 6.042101 4.837582 4.724326 25 C 10.204020 9.658347 7.322134 6.191090 5.954632 26 C 11.289093 10.874196 8.488282 7.335763 7.193653 27 C 12.581452 12.067346 9.695438 8.585972 8.361962 28 C 12.893214 12.179305 9.887173 8.853072 8.485710 29 C 11.962899 11.113525 8.911896 7.937475 7.471508 30 C 10.598372 9.810206 7.585638 6.568570 6.140772 31 C 14.290367 13.516420 11.247608 10.248096 9.841676 32 H 1.080138 3.134247 4.462508 4.878384 5.454755 33 H 3.148375 1.079562 2.878858 4.062269 4.430169 34 H 5.124396 5.452084 4.160405 2.760528 2.221777 35 H 7.493509 6.979369 6.341505 5.358495 3.797324 36 H 5.965618 4.905603 2.759030 2.181997 2.211434 37 H 9.279679 9.333736 7.032237 5.738103 5.863478 38 H 11.218055 10.984447 8.576468 7.390472 7.388057 39 H 13.433163 13.002942 10.602668 9.479146 9.311336 40 H 12.390453 11.395985 9.304462 8.417438 7.853845 41 H 9.922476 9.004664 6.886841 5.943952 5.411274 42 H 4.143975 2.666197 1.086726 2.175073 2.895060 43 H 3.901603 3.177456 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640448 3.725284 4.037632 3.619205 2.644906 22 C 3.104459 4.126681 4.620543 4.559297 3.864349 23 C 4.749752 5.577267 6.283845 6.593605 6.128680 24 C 4.828609 5.531292 5.926193 6.116899 5.737509 25 C 6.068894 6.585893 6.784528 7.001871 6.783414 26 C 7.182653 7.699652 8.008499 8.321956 8.109917 27 C 8.373297 8.778752 8.951082 9.268170 9.157094 28 C 8.609039 8.897353 8.840918 9.080501 9.074392 29 C 7.713241 7.962053 7.756787 7.894282 7.917199 30 C 6.403847 6.757141 6.652779 6.765743 6.685278 31 C 9.966999 10.179456 10.037223 10.281465 10.348270 32 H 5.613257 6.302834 7.021072 6.631286 5.766130 33 H 5.521185 6.145584 6.051214 4.955986 3.929542 34 H 1.082010 2.111355 3.399435 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480134 4.377471 4.349922 3.676560 2.713128 37 H 5.576314 6.348216 7.142804 7.558703 7.137746 38 H 7.278295 7.885868 8.377525 8.742653 8.450990 39 H 9.257471 9.672604 9.916363 10.283688 10.164983 40 H 8.175760 8.322855 7.931009 7.993911 8.109371 41 H 5.812434 6.128264 5.869728 5.857759 5.795249 42 H 4.299122 5.240870 5.257940 4.248734 2.947538 43 H 4.684614 5.885938 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475790 0.000000 26 C 6.092756 4.721744 3.032156 2.508934 1.400089 27 C 7.277181 5.973750 4.413338 3.780066 2.421859 28 C 7.448060 6.309129 5.212712 4.271646 2.796001 29 C 6.485984 5.518663 4.950500 3.764364 2.421356 30 C 5.126648 4.133746 3.767911 2.485200 1.399609 31 C 8.826254 7.727456 6.624511 5.707398 4.231768 32 H 6.316480 7.332820 9.050962 9.468567 10.898726 33 H 5.016050 6.466420 8.799975 8.614030 9.790201 34 H 2.971210 3.096388 4.332385 4.714743 6.047611 35 H 4.850395 5.234662 6.645131 6.196273 6.860731 36 H 1.085227 2.126334 4.476437 3.904945 4.939083 37 H 4.931833 3.482611 1.080050 2.210053 2.943449 38 H 6.288675 4.841540 2.741228 2.737983 2.161548 39 H 8.219741 6.866711 5.076363 4.654755 3.404988 40 H 6.946444 6.154467 5.889947 4.632262 3.404487 41 H 4.473655 3.736784 4.030947 2.675085 2.145756 42 H 2.759264 4.155367 6.491048 6.216740 7.364357 43 H 3.070924 4.102891 6.084188 6.130028 7.410172 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925189 13.244528 13.626103 12.746476 11.371689 33 H 11.060849 12.184974 12.180630 11.044757 9.796993 34 H 7.017618 8.281343 8.690350 7.937543 6.609322 35 H 8.038224 8.858708 8.655760 7.581675 6.610462 36 H 6.244447 7.311355 7.309766 6.235538 4.948764 37 H 2.926242 4.256596 5.285910 5.303280 4.303231 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147730 1.084042 2.155562 3.405001 3.871143 40 H 3.870277 3.405054 2.154931 1.084135 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609016 9.726993 9.768409 8.695807 7.430440 43 H 8.481475 9.702590 9.978571 9.090968 7.778210 31 32 33 34 35 31 C 0.000000 32 H 15.036655 0.000000 33 H 13.469532 4.163366 0.000000 34 H 10.079668 5.524259 6.068544 0.000000 35 H 9.762613 8.060117 7.049517 4.189892 0.000000 36 H 8.627194 6.889808 4.887919 3.980458 5.092425 37 H 6.626444 9.743842 9.777980 5.032205 7.444352 38 H 4.584408 11.783616 11.266186 6.953030 8.479471 39 H 2.673774 14.058537 13.157748 9.085250 9.811629 40 H 2.675435 13.216634 11.232033 8.522242 7.679815 41 H 4.599264 10.741100 8.923807 6.170423 5.859612 42 H 11.075186 5.193274 2.573655 4.776636 6.230783 43 H 11.339742 4.807813 3.535397 4.763000 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585203 2.284118 0.000000 39 H 8.302910 4.712431 2.456401 0.000000 40 H 6.564865 6.320948 4.954606 4.299223 0.000000 41 H 4.165141 4.771859 4.293353 4.954501 2.479074 42 H 2.498139 7.499386 8.825793 10.684644 8.971285 43 H 3.209683 6.966419 8.491370 10.557104 9.544218 41 42 43 41 H 0.000000 42 H 6.631372 0.000000 43 H 7.174296 1.778603 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): 0.3240881 0.0641935 0.0618321 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 2862.2136931576 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 = 2862.1796009273 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2866 1786. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1947 1826. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001241 -0.000000243 0.000000148 2 9 -0.000000272 -0.000001795 0.000000015 3 9 -0.000001164 0.000000721 -0.000000095 4 8 0.000001011 0.000000414 0.000000050 5 1 0.000001039 0.000000447 0.000000067 6 7 0.000000058 0.000001358 -0.000000036 7 7 0.000000668 0.000001043 0.000000071 8 7 0.000000314 0.000001234 -0.000000093 9 7 -0.000000068 0.000000048 -0.000000086 10 7 -0.000000837 -0.000001003 0.000000025 11 6 0.000000599 0.000001053 0.000000038 12 6 -0.000000239 0.000001531 -0.000000035 13 6 0.000000159 0.000001375 -0.000000062 14 6 0.000000326 0.000000605 0.000000088 15 6 -0.000000187 0.000000140 -0.000000091 16 6 -0.000000050 -0.000000636 -0.000000015 17 6 -0.000000483 -0.000001180 0.000000074 18 6 -0.000001189 -0.000001031 -0.000000095 19 6 -0.000001335 -0.000000294 -0.000000090 20 6 -0.000000943 0.000000140 -0.000000021 21 6 -0.000000038 0.000000498 -0.000000048 22 6 0.000000441 0.000000042 0.000000068 23 6 0.000001075 -0.000000494 0.000000090 24 6 0.000000511 -0.000000373 0.000000057 25 6 0.000000180 -0.000000478 0.000000018 26 6 0.000000654 -0.000000735 0.000000104 27 6 0.000000371 -0.000000723 0.000000102 28 6 -0.000000350 -0.000000762 0.000000080 29 6 -0.000000832 -0.000000585 0.000000068 30 6 -0.000000534 -0.000000371 -0.000000029 31 6 -0.000000543 -0.000001037 -0.000000296 32 1 0.000000918 0.000000830 0.000000049 33 1 -0.000000660 0.000001761 -0.000000083 34 1 0.000000514 -0.000000758 0.000000040 35 1 -0.000001527 -0.000001413 -0.000000096 36 1 -0.000000392 0.000000759 -0.000000041 37 1 0.000001522 -0.000000792 0.000000140 38 1 0.000001208 -0.000000811 0.000000107 39 1 0.000000747 -0.000001045 0.000000054 40 1 -0.000001331 -0.000000481 -0.000000114 41 1 -0.000000836 -0.000000205 -0.000000070 42 1 -0.000000316 0.000001558 -0.000000061 43 1 0.000000568 0.000001689 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001795 RMS 0.000000703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000057 Search for a local minimum. Step number 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 76 166 DE= 1.36D-11 DEPred=-6.78D-12 R=-2.01D+00 Trust test=-2.01D+00 RLast= 4.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00289 0.00339 0.00473 0.00902 0.00932 Eigenvalues --- 0.01345 0.01571 0.01683 0.01742 0.01821 Eigenvalues --- 0.01940 0.01980 0.01988 0.02045 0.02108 Eigenvalues --- 0.02139 0.02155 0.02173 0.02200 0.02207 Eigenvalues --- 0.02214 0.02237 0.02264 0.02336 0.02383 Eigenvalues --- 0.02493 0.02556 0.02595 0.02625 0.03008 Eigenvalues --- 0.03268 0.03870 0.04823 0.05492 0.05583 Eigenvalues --- 0.05805 0.06020 0.06540 0.07052 0.07497 Eigenvalues --- 0.07634 0.08083 0.09274 0.11118 0.12326 Eigenvalues --- 0.13309 0.15058 0.15769 0.15853 0.15911 Eigenvalues --- 0.15994 0.15999 0.16006 0.16021 0.16189 Eigenvalues --- 0.16581 0.17386 0.19333 0.20401 0.21251 Eigenvalues --- 0.22006 0.22588 0.22871 0.23083 0.23859 Eigenvalues --- 0.24081 0.24518 0.24871 0.25002 0.25052 Eigenvalues --- 0.25903 0.26002 0.26175 0.26936 0.28137 Eigenvalues --- 0.29559 0.30010 0.31179 0.31347 0.32809 Eigenvalues --- 0.33241 0.33556 0.34402 0.34758 0.34959 Eigenvalues --- 0.35092 0.35229 0.35299 0.35406 0.35421 Eigenvalues --- 0.35461 0.35517 0.35675 0.35859 0.36032 Eigenvalues --- 0.36152 0.36493 0.36986 0.40624 0.42429 Eigenvalues --- 0.42547 0.43683 0.44734 0.45858 0.46599 Eigenvalues --- 0.47168 0.47939 0.48240 0.49880 0.50353 Eigenvalues --- 0.51003 0.52066 0.52669 0.52942 0.54267 Eigenvalues --- 0.55019 0.57146 0.57940 0.58751 0.60698 Eigenvalues --- 0.64513 0.68350 1.28541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-6.56454634D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.88948496D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29373 R2 3.24114 -0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 -0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 0.00000 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0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 -0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86619 0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 -0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 -0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 0.00000 0.00000 -0.00000 -0.00000 2.15754 A11 2.12359 -0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 -0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 -0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90441 0.00000 0.00000 -0.00000 -0.00000 1.90441 A18 1.95828 0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 -0.00000 0.00000 0.00000 0.00000 1.97400 A22 2.01215 0.00000 0.00000 0.00000 0.00000 2.01216 A23 2.00480 -0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11733 -0.00000 0.00000 -0.00000 -0.00000 2.11732 A25 2.10779 0.00000 0.00000 -0.00000 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D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01127 -0.00000 0.00000 -0.00000 -0.00000 -0.01127 D101 -0.00155 -0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13370 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 -0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.315237D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675998 5.266840 7.282251 2 9 0 -1.112110 8.030652 3.892272 3 9 0 3.895942 9.709989 3.958762 4 8 0 3.114744 5.646227 4.846699 5 1 0 3.306525 5.419898 3.914977 6 7 0 5.274087 7.430742 0.934979 7 7 0 4.410470 6.014527 2.459410 8 7 0 4.980433 7.078944 3.073773 9 7 0 2.050524 7.512673 8.466840 10 7 0 -0.484213 9.387393 15.401885 11 6 0 4.610208 6.276192 1.179748 12 6 0 5.484043 7.909604 2.148418 13 6 0 4.949459 7.185131 4.522129 14 6 0 3.544685 6.939798 5.041680 15 6 0 2.434327 8.036711 4.932859 16 6 0 1.071795 7.565218 4.585940 17 6 0 0.122057 8.444085 4.215722 18 6 0 0.362469 9.864373 4.399343 19 6 0 1.650058 10.255216 4.347639 20 6 0 2.671550 9.404774 4.441701 21 6 0 3.085519 7.562546 6.293823 22 6 0 2.306329 6.890282 7.353253 23 6 0 1.026429 5.483196 8.854812 24 6 0 1.324894 6.728187 9.334692 25 6 0 0.937753 7.281965 10.646716 26 6 0 0.400433 6.469916 11.652755 27 6 0 0.030992 7.006644 12.875480 28 6 0 0.201089 8.375257 13.112413 29 6 0 0.743854 9.195439 12.117764 30 6 0 1.107955 8.648385 10.897380 31 6 0 -0.177954 8.935560 14.378831 32 1 0 4.264292 5.609194 0.403763 33 1 0 5.980257 8.834799 2.399896 34 1 0 0.846359 6.508860 4.649445 35 1 0 -0.458723 10.489171 4.744778 36 1 0 3.720736 8.339994 6.705882 37 1 0 0.459416 4.694661 9.327269 38 1 0 0.277666 5.404629 11.490627 39 1 0 -0.382985 6.371203 13.650066 40 1 0 0.876281 10.255221 12.303973 41 1 0 1.529219 9.276679 10.121786 42 1 0 5.323235 8.167779 4.797209 43 1 0 5.598902 6.417443 4.951359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186922 0.000000 3 F 5.976229 5.282535 0.000000 4 O 2.854091 4.945979 4.232360 0.000000 5 H 3.744406 5.132337 4.330613 0.977809 0.000000 6 N 7.610294 7.063213 4.029579 4.811321 4.098192 7 N 5.594298 6.051177 4.021098 2.741113 1.921186 8 N 5.649274 6.220511 2.980222 2.945631 2.502404 9 N 2.566571 5.585448 5.343831 4.209704 5.164949 10 N 9.358094 11.606300 12.257035 11.762686 12.730269 11 C 6.846088 6.571212 4.474824 4.009962 3.148699 12 C 6.916765 6.823848 3.006791 4.244664 3.749793 13 C 4.691872 6.152580 2.793240 2.416558 2.486747 14 C 3.363174 4.919028 2.995004 1.377024 1.906902 15 C 3.710376 3.695953 2.425911 2.486927 2.940157 16 C 3.594119 2.338214 3.601278 2.814989 3.169638 17 C 4.681156 1.341161 3.988829 4.145156 4.401930 18 C 5.583353 2.407080 3.564180 5.056471 5.353077 19 C 5.787617 3.575698 2.343607 4.861805 5.129462 20 C 5.116869 4.062777 1.351119 3.806196 4.069382 21 C 2.869496 4.858668 3.274264 2.401522 3.209158 22 C 1.742964 4.996454 4.690436 2.912735 3.870938 23 C 1.715139 5.974085 7.076100 4.522457 5.441031 24 C 2.543880 6.103715 6.663487 4.951392 5.917076 25 C 3.990660 7.098238 7.705513 6.407428 7.375276 26 C 4.709115 8.059080 9.050645 7.373489 8.331933 27 C 6.084174 9.113358 10.087308 8.707559 9.671478 28 C 6.769669 9.319563 9.961064 9.179272 10.147449 29 C 6.299601 8.512347 8.761834 8.431276 9.386571 30 C 4.982638 7.374403 7.552767 7.046339 8.000674 31 C 8.201104 10.566902 11.214910 10.607692 11.575565 32 H 7.357314 6.851193 5.439689 4.589391 3.644417 33 H 7.422558 7.292153 2.745976 4.936091 4.594111 34 H 3.026976 2.593214 4.474844 2.434875 2.788853 35 H 6.186158 2.682908 4.493112 6.019482 6.368924 36 H 3.735965 5.600758 3.074777 3.328690 4.060503 37 H 2.447358 6.567932 8.110740 5.294502 6.158320 38 H 4.436749 8.158582 9.399842 7.228358 8.158718 39 H 6.782928 9.924714 11.107569 9.500473 10.454158 40 H 7.123285 8.925196 8.891467 9.047899 9.983070 41 H 4.915620 6.880120 6.616042 6.597016 7.520509 42 H 5.281403 6.500105 2.262425 3.352329 3.520838 43 H 4.705967 6.982964 3.837470 2.603224 2.706322 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193106 6.625934 6.152857 0.000000 10 N 15.693243 14.242254 13.681142 7.618026 0.000000 11 C 1.354117 1.321324 2.090169 7.821928 15.424068 12 C 1.321297 2.200134 1.341603 7.202017 14.610213 13 C 3.610174 2.432208 1.452574 4.906307 12.358958 14 C 4.482951 2.876426 2.439957 3.780532 11.382293 15 C 4.941101 3.756637 3.294871 3.593179 10.951836 16 C 5.568380 4.251297 4.219071 4.002755 11.078183 17 C 6.191409 5.232387 5.174116 4.760096 11.242226 18 C 6.484471 5.913625 5.553498 4.992449 11.045375 19 C 5.723416 5.400808 4.775231 4.964849 11.291792 20 C 4.792400 4.295009 3.551289 4.490820 11.405471 21 C 5.790027 4.342187 3.767399 2.407426 9.951374 22 C 7.091821 5.398524 5.049790 1.301108 8.877115 23 C 9.195612 7.255014 7.183382 2.306094 7.771032 24 C 9.308323 7.569649 7.258450 1.376635 6.866956 25 C 10.636906 8.983215 8.586848 2.458323 5.391330 26 C 11.812976 10.040188 9.744036 3.736335 4.832209 27 C 13.047814 11.342779 10.980695 4.875519 3.509434 28 C 13.225631 11.695231 11.193608 5.074034 2.595330 29 C 12.193927 10.809537 10.208914 4.227096 3.511473 30 C 10.866864 9.436268 8.869501 2.843555 4.834428 31 C 14.585142 13.101858 12.564248 6.476293 1.159563 32 H 2.149398 2.100321 3.130811 8.575384 16.179208 33 H 2.148496 3.228266 2.129973 7.348375 14.530879 34 H 5.852512 4.212305 4.460752 4.126761 11.210322 35 H 7.532175 6.996741 6.633726 5.386057 10.713940 36 H 6.045077 4.890405 4.045900 2.564184 9.715920 37 H 10.054737 8.032457 8.076547 3.348605 7.733894 38 H 11.852892 9.950624 9.785846 4.090252 5.633898 39 H 13.957024 12.179295 11.879610 5.838729 3.489486 40 H 12.512889 11.286691 10.589117 4.860453 3.493012 41 H 10.091033 8.812222 8.149565 2.474333 5.652045 42 H 3.932233 3.306802 2.067198 4.960442 12.152080 43 H 4.154947 2.790075 2.084566 5.113621 12.451441 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615604 1.517732 0.000000 15 C 4.681851 4.131590 2.686965 1.564595 0.000000 16 C 5.077804 5.052529 3.896770 2.591145 1.482953 17 C 5.836128 5.771508 4.998266 3.828769 2.454960 18 C 6.425271 5.926069 5.313557 4.369466 2.813819 19 C 5.884781 5.003789 4.510201 3.881147 2.424731 20 C 4.918003 3.924895 3.181534 2.682993 1.472789 21 C 5.489367 4.801848 2.599156 1.471908 1.581489 22 C 6.617939 6.182814 3.884370 2.622851 2.681229 23 C 8.507580 8.410321 6.087601 4.796174 4.887160 24 C 8.803447 8.386703 6.042105 4.837582 4.724321 25 C 10.204018 9.658352 7.322140 6.191091 5.954624 26 C 11.289092 10.874199 8.488286 7.335763 7.193648 27 C 12.581451 12.067351 9.695444 8.585973 8.361954 28 C 12.893211 12.179311 9.887184 8.853074 8.485698 29 C 11.962896 11.113533 8.911909 7.937477 7.471493 30 C 10.598369 9.810212 7.585650 6.568572 6.140758 31 C 14.290364 13.516427 11.247619 10.248097 9.841663 32 H 1.080138 3.134247 4.462508 4.878383 5.454753 33 H 3.148375 1.079563 2.878857 4.062272 4.430177 34 H 5.124402 5.452094 4.160407 2.760529 2.221777 35 H 7.493509 6.979378 6.341505 5.358496 3.797324 36 H 5.965618 4.905605 2.759030 2.181998 2.211434 37 H 9.279677 9.333736 7.032233 5.738101 5.863481 38 H 11.218055 10.984449 8.576467 7.390472 7.388055 39 H 13.433162 13.002946 10.602673 9.479146 9.311330 40 H 12.390450 11.395994 9.304478 8.417441 7.853828 41 H 9.922472 9.004672 6.886855 5.943954 5.411257 42 H 4.143975 2.666197 1.086726 2.175073 2.895059 43 H 3.901604 3.177453 1.093325 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761750 2.373265 1.346594 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640446 3.725282 4.037630 3.619206 2.644907 22 C 3.104453 4.126675 4.620540 4.559296 3.864349 23 C 4.749752 5.577267 6.283849 6.593610 6.128683 24 C 4.828594 5.531272 5.926178 6.116891 5.737505 25 C 6.068872 6.585862 6.784501 7.001855 6.783406 26 C 7.182637 7.699629 8.008480 8.321945 8.109911 27 C 8.373275 8.778721 8.951055 9.268153 9.157085 28 C 8.609009 8.897309 8.840877 9.080475 9.074378 29 C 7.713205 7.962000 7.756736 7.894249 7.917183 30 C 6.403813 6.757092 6.652733 6.765714 6.685263 31 C 9.966966 10.179408 10.037177 10.281436 10.348255 32 H 5.613259 6.302837 7.021070 6.631282 5.766125 33 H 5.521197 6.145599 6.051227 4.955997 3.929552 34 H 1.082010 2.111355 3.399436 3.843462 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480132 4.377468 4.349920 3.676560 2.713129 37 H 5.576317 6.348221 7.142813 7.558711 7.137751 38 H 7.278288 7.885857 8.377518 8.742649 8.450988 39 H 9.257453 9.672578 9.916341 10.283675 10.164976 40 H 8.175718 8.322792 7.930948 7.993871 8.109351 41 H 5.812394 6.128207 5.869672 5.857722 5.795231 42 H 4.299122 5.240870 5.257939 4.248733 2.947537 43 H 4.684615 5.885939 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862027 3.587941 2.540541 1.475791 0.000000 26 C 6.092756 4.721744 3.032156 2.508934 1.400089 27 C 7.277181 5.973750 4.413338 3.780066 2.421859 28 C 7.448061 6.309130 5.212712 4.271646 2.796001 29 C 6.485987 5.518663 4.950500 3.764364 2.421356 30 C 5.126650 4.133747 3.767910 2.485200 1.399609 31 C 8.826255 7.727456 6.624510 5.707398 4.231768 32 H 6.316479 7.332818 9.050960 9.468564 10.898721 33 H 5.016054 6.466423 8.799977 8.614035 9.790208 34 H 2.971207 3.096380 4.332381 4.714725 6.047586 35 H 4.850395 5.234660 6.645137 6.196257 6.860700 36 H 1.085227 2.126335 4.476437 3.904948 4.939089 37 H 4.931833 3.482611 1.080050 2.210053 2.943448 38 H 6.288673 4.841539 2.741229 2.737982 2.161548 39 H 8.219740 6.866711 5.076363 4.654755 3.404988 40 H 6.946447 6.154468 5.889946 4.632262 3.404487 41 H 4.473658 3.736785 4.030946 2.675085 2.145756 42 H 2.759263 4.155367 6.491045 6.216744 7.364364 43 H 3.070923 4.102891 6.084183 6.130034 7.410183 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786153 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925186 13.244524 13.626097 12.746469 11.371682 33 H 11.060854 12.184981 12.180640 11.044769 9.797004 34 H 7.017600 8.281319 8.690319 7.937506 6.609288 35 H 8.038203 8.858676 8.655710 7.581614 6.610408 36 H 6.244450 7.311359 7.309774 6.235549 4.948776 37 H 2.926242 4.256596 5.285909 5.303279 4.303229 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147730 1.084041 2.155561 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609020 9.727000 9.768421 8.695823 7.430454 43 H 8.481483 9.702602 9.978589 9.090991 7.778231 31 32 33 34 35 31 C 0.000000 32 H 15.036648 0.000000 33 H 13.469543 4.163366 0.000000 34 H 10.079635 5.524264 6.068556 0.000000 35 H 9.762557 8.060115 7.049530 4.189893 0.000000 36 H 8.627203 6.889807 4.887922 3.980456 5.092423 37 H 6.626443 9.743840 9.777981 5.032204 7.444365 38 H 4.584407 11.783615 11.266188 6.953021 8.479465 39 H 2.673773 14.058535 13.157753 9.085230 9.811604 40 H 2.675435 13.216625 11.232048 8.522201 7.679740 41 H 4.599264 10.741092 8.923821 6.170383 5.859546 42 H 11.075199 5.193274 2.573655 4.776637 6.230782 43 H 11.339763 4.807815 3.535392 4.763001 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549444 0.000000 38 H 6.585201 2.284119 0.000000 39 H 8.302913 4.712431 2.456401 0.000000 40 H 6.564879 6.320947 4.954605 4.299222 0.000000 41 H 4.165156 4.771857 4.293353 4.954500 2.479075 42 H 2.498138 7.499382 8.825792 10.684648 8.971305 43 H 3.209683 6.966412 8.491371 10.557113 9.544245 41 42 43 41 H 0.000000 42 H 6.631390 0.000000 43 H 7.174320 1.778603 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): 0.3240889 0.0641936 0.0618321 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 2862.2142077905 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 = 2862.1801155486 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000012 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2324. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2310 1641. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2324. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2245 2154. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001103 -0.000000082 0.000000008 2 9 -0.000000246 -0.000001787 -0.000000019 3 9 -0.000001094 0.000000762 -0.000000043 4 8 0.000000942 0.000000397 0.000000152 5 1 0.000001090 0.000000539 -0.000000025 6 7 0.000000049 0.000001241 0.000000128 7 7 0.000000827 0.000000890 0.000000094 8 7 0.000000201 0.000001210 -0.000000065 9 7 0.000000293 -0.000000085 0.000000094 10 7 -0.000000774 -0.000001101 -0.000000093 11 6 0.000000661 0.000001145 -0.000000126 12 6 -0.000000377 0.000001744 -0.000000170 13 6 0.000000192 0.000001307 0.000000021 14 6 0.000000467 0.000000683 0.000000060 15 6 -0.000000479 -0.000000029 0.000000201 16 6 0.000000096 -0.000000691 -0.000000007 17 6 -0.000000435 -0.000001112 -0.000000083 18 6 -0.000001275 -0.000000970 -0.000000076 19 6 -0.000001448 -0.000000569 -0.000000080 20 6 -0.000000825 0.000000270 -0.000000151 21 6 -0.000000038 0.000000556 -0.000000134 22 6 0.000000292 0.000000076 -0.000000025 23 6 0.000000980 -0.000000554 0.000000192 24 6 0.000000454 -0.000000333 0.000000033 25 6 0.000000199 -0.000000564 0.000000011 26 6 0.000000544 -0.000000738 0.000000060 27 6 0.000000330 -0.000001249 -0.000000116 28 6 -0.000000291 -0.000000772 -0.000000034 29 6 -0.000000559 -0.000000423 -0.000000319 30 6 -0.000000438 -0.000000305 -0.000000021 31 6 -0.000000729 -0.000000688 0.000000341 32 1 0.000000977 0.000000810 0.000000103 33 1 -0.000000726 0.000001775 -0.000000106 34 1 0.000000527 -0.000000734 0.000000083 35 1 -0.000001501 -0.000001432 -0.000000067 36 1 -0.000000395 0.000000739 -0.000000057 37 1 0.000001498 -0.000000748 0.000000112 38 1 0.000001116 -0.000000739 0.000000097 39 1 0.000000646 -0.000001055 0.000000101 40 1 -0.000001252 -0.000000413 -0.000000041 41 1 -0.000000822 -0.000000221 0.000000010 42 1 -0.000000310 0.000001527 -0.000000077 43 1 0.000000531 0.000001724 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001787 RMS 0.000000703 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 0.000000119 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 76 167 DE= 3.32D-11 DEPred=-1.32D-11 R=-2.52D+00 Trust test=-2.52D+00 RLast= 5.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00315 0.00372 0.00491 0.00883 0.01031 Eigenvalues --- 0.01341 0.01571 0.01674 0.01732 0.01820 Eigenvalues --- 0.01953 0.01979 0.02009 0.02043 0.02107 Eigenvalues --- 0.02138 0.02155 0.02173 0.02201 0.02209 Eigenvalues --- 0.02216 0.02236 0.02270 0.02335 0.02383 Eigenvalues --- 0.02499 0.02557 0.02598 0.02623 0.03044 Eigenvalues --- 0.03251 0.03954 0.04848 0.05503 0.05560 Eigenvalues --- 0.05804 0.06039 0.06544 0.07047 0.07505 Eigenvalues --- 0.07611 0.08085 0.09273 0.11112 0.12334 Eigenvalues --- 0.13269 0.15066 0.15769 0.15847 0.15910 Eigenvalues --- 0.15992 0.15999 0.16006 0.16021 0.16186 Eigenvalues --- 0.16571 0.17404 0.19342 0.20434 0.21251 Eigenvalues --- 0.22006 0.22590 0.22871 0.23097 0.23858 Eigenvalues --- 0.24082 0.24523 0.24871 0.25005 0.25046 Eigenvalues --- 0.25903 0.26006 0.26256 0.26941 0.28129 Eigenvalues --- 0.29534 0.30010 0.31142 0.31344 0.32814 Eigenvalues --- 0.33259 0.33557 0.34401 0.34758 0.34959 Eigenvalues --- 0.35092 0.35229 0.35299 0.35407 0.35422 Eigenvalues --- 0.35461 0.35519 0.35678 0.35857 0.36031 Eigenvalues --- 0.36143 0.36485 0.36948 0.40530 0.42398 Eigenvalues --- 0.42547 0.43688 0.44745 0.45857 0.46599 Eigenvalues --- 0.47234 0.47943 0.48239 0.49886 0.50347 Eigenvalues --- 0.51007 0.52048 0.52581 0.52941 0.54268 Eigenvalues --- 0.54832 0.57117 0.57929 0.58742 0.60638 Eigenvalues --- 0.64517 0.68299 1.28539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-3.01660062D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.15134276D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 -0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 -0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 -0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 -0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80238 -0.00000 0.00000 -0.00000 -0.00000 2.80238 R24 2.78317 -0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 0.00000 0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 -0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 -0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 -0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 0.00000 0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 -0.00000 0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 -0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12358 A12 1.92772 -0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90441 -0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 -0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01216 -0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 0.00000 0.00000 -0.00000 -0.00000 2.00480 A24 2.11732 -0.00000 0.00000 0.00000 0.00000 2.11733 A25 2.10779 -0.00000 0.00000 0.00000 0.00000 2.10779 A26 2.03244 0.00000 0.00000 -0.00000 -0.00000 2.03243 A27 2.16533 -0.00000 0.00000 -0.00000 -0.00000 2.16532 A28 1.94476 0.00000 0.00000 -0.00000 -0.00000 1.94476 A29 2.07638 0.00000 0.00000 0.00001 0.00001 2.07638 A30 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A31 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A32 2.08071 -0.00000 0.00000 0.00000 0.00000 2.08071 A33 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A34 2.11110 0.00000 0.00000 -0.00000 -0.00000 2.11110 A35 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 A36 2.07951 -0.00000 0.00000 -0.00000 -0.00000 2.07951 A37 2.02342 -0.00000 0.00000 -0.00000 -0.00000 2.02342 A38 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 A39 2.17382 0.00000 0.00000 0.00000 0.00000 2.17382 A40 2.14725 0.00000 0.00000 0.00000 0.00000 2.14725 A41 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 A42 2.12385 0.00000 0.00000 0.00000 0.00000 2.12386 A43 2.08623 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.10103 A63 2.07403 -0.00000 0.00000 -0.00000 -0.00000 2.07403 A64 2.08966 -0.00000 0.00000 -0.00000 -0.00000 2.08966 A65 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A66 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A67 2.09467 -0.00000 0.00000 -0.00000 -0.00000 2.09467 A68 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A69 2.09535 -0.00000 0.00000 -0.00000 -0.00000 2.09534 A70 2.09046 -0.00000 0.00000 0.00000 0.00000 2.09046 A71 2.09260 0.00000 0.00000 -0.00000 -0.00000 2.09260 A72 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A73 2.10722 0.00000 0.00000 -0.00000 -0.00000 2.10722 A74 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A75 2.09852 -0.00000 0.00000 -0.00000 -0.00000 2.09852 A76 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14095 A77 3.14169 0.00000 0.00000 -0.00000 -0.00000 3.14169 D1 0.00885 0.00000 0.00000 0.00000 0.00000 0.00886 D2 3.13651 0.00000 0.00000 0.00000 0.00000 3.13651 D3 -0.00978 -0.00000 0.00000 -0.00000 -0.00000 -0.00978 D4 3.12066 -0.00000 0.00000 0.00000 0.00000 3.12066 D5 -0.84429 -0.00000 0.00000 0.00000 0.00000 -0.84429 D6 1.69928 -0.00000 0.00000 -0.00000 -0.00000 1.69928 D7 2.92278 0.00000 0.00000 -0.00000 -0.00000 2.92278 D8 -0.00841 -0.00000 0.00000 -0.00000 -0.00000 -0.00841 D9 3.13385 0.00000 0.00000 -0.00000 -0.00000 3.13385 D10 0.00781 0.00000 0.00000 0.00000 0.00000 0.00782 D11 -3.12800 -0.00000 0.00000 -0.00000 -0.00000 -3.12800 D12 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D13 3.12076 0.00000 0.00000 -0.00000 -0.00000 3.12076 D14 0.00545 -0.00000 0.00000 0.00000 0.00000 0.00545 D15 -3.13680 -0.00000 0.00000 -0.00000 -0.00000 -3.13680 D16 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D17 3.13099 -0.00000 0.00000 0.00000 0.00000 3.13099 D18 -3.12316 -0.00000 0.00000 0.00000 0.00000 -3.12316 D19 0.01292 -0.00000 0.00000 0.00000 0.00000 0.01292 D20 -0.84888 -0.00000 0.00000 -0.00001 -0.00001 -0.84889 D21 -2.99768 -0.00000 0.00000 -0.00001 -0.00001 -2.99768 D22 1.21139 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0.00000 0.00000 -0.00000 -0.00000 -2.58610 D41 2.45221 0.00000 0.00000 -0.00001 -0.00001 2.45220 D42 -0.09573 0.00000 0.00000 -0.00000 -0.00000 -0.09573 D43 0.07595 -0.00000 0.00000 0.00001 0.00001 0.07595 D44 2.66618 -0.00000 0.00000 0.00000 0.00000 2.66618 D45 -2.38828 -0.00000 0.00000 0.00001 0.00001 -2.38827 D46 0.20195 -0.00000 0.00000 -0.00000 -0.00000 0.20195 D47 -2.91368 0.00000 0.00000 0.00001 0.00001 -2.91367 D48 0.24498 0.00000 0.00000 0.00000 0.00000 0.24498 D49 -0.29316 -0.00000 0.00000 0.00000 0.00000 -0.29316 D50 2.86550 -0.00000 0.00000 -0.00000 -0.00000 2.86549 D51 2.25700 0.00000 0.00000 0.00001 0.00001 2.25701 D52 -0.86753 0.00000 0.00000 0.00000 0.00000 -0.86753 D53 0.09158 -0.00000 0.00000 -0.00001 -0.00001 0.09157 D54 3.10550 -0.00000 0.00000 -0.00001 -0.00001 3.10549 D55 -2.48192 0.00000 0.00000 -0.00000 -0.00000 -2.48192 D56 0.53199 -0.00000 0.00000 0.00000 0.00000 0.53199 D57 1.25762 -0.00000 0.00000 -0.00001 -0.00001 1.25761 D58 -2.01165 -0.00000 0.00000 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-0.00005 3.04322 D77 1.24518 -0.00000 0.00000 -0.00004 -0.00004 1.24513 D78 -1.91110 -0.00000 0.00000 -0.00004 -0.00004 -1.91114 D79 -2.69726 -0.00000 0.00000 -0.00004 -0.00004 -2.69731 D80 0.42964 -0.00000 0.00000 -0.00004 -0.00004 0.42960 D81 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D82 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D83 -3.12008 -0.00000 0.00000 -0.00000 -0.00000 -3.12008 D84 0.01057 0.00000 0.00000 -0.00000 -0.00000 0.01057 D85 -2.95254 -0.00000 0.00000 -0.00000 -0.00000 -2.95254 D86 0.18978 -0.00000 0.00000 -0.00000 -0.00000 0.18977 D87 0.20045 -0.00000 0.00000 -0.00001 -0.00001 0.20045 D88 -2.94042 -0.00000 0.00000 -0.00001 -0.00001 -2.94042 D89 -3.13180 -0.00000 0.00000 -0.00000 -0.00000 -3.13180 D90 0.02286 -0.00000 0.00000 -0.00000 -0.00000 0.02286 D91 0.00907 -0.00000 0.00000 -0.00000 -0.00000 0.00907 D92 -3.11945 -0.00000 0.00000 -0.00000 -0.00000 -3.11945 D93 3.13372 0.00000 0.00000 0.00000 0.00000 3.13372 D94 -0.00711 0.00000 0.00000 0.00000 0.00000 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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 0.000045 0.000004 NO Predicted change in Energy=-5.927465D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675925 5.266871 7.282228 2 9 0 -1.112105 8.030610 3.892176 3 9 0 3.895928 9.709999 3.958767 4 8 0 3.114746 5.646233 4.846709 5 1 0 3.306541 5.419900 3.914991 6 7 0 5.274115 7.430740 0.935004 7 7 0 4.410505 6.014523 2.459435 8 7 0 4.980445 7.078952 3.073796 9 7 0 2.050509 7.512680 8.466843 10 7 0 -0.484125 9.387365 15.401935 11 6 0 4.610251 6.276182 1.179773 12 6 0 5.484050 7.909614 2.148441 13 6 0 4.949453 7.185149 4.522152 14 6 0 3.544675 6.939809 5.041687 15 6 0 2.434308 8.036712 4.932843 16 6 0 1.071788 7.565203 4.585898 17 6 0 0.122049 8.444058 4.215653 18 6 0 0.362443 9.864349 4.399271 19 6 0 1.650029 10.255204 4.347592 20 6 0 2.671528 9.404774 4.441680 21 6 0 3.085485 7.562562 6.293819 22 6 0 2.306292 6.890298 7.353246 23 6 0 1.026370 5.483222 8.854797 24 6 0 1.324867 6.728199 9.334690 25 6 0 0.937750 7.281968 10.646725 26 6 0 0.400414 6.469920 11.652755 27 6 0 0.030997 7.006639 12.875491 28 6 0 0.201133 8.375244 13.112444 29 6 0 0.743915 9.195426 12.117803 30 6 0 1.107992 8.648380 10.897408 31 6 0 -0.177885 8.935540 14.378872 32 1 0 4.264353 5.609173 0.403789 33 1 0 5.980248 8.834818 2.399918 34 1 0 0.846360 6.508844 4.649404 35 1 0 -0.458762 10.489142 4.744685 36 1 0 3.720690 8.340018 6.705881 37 1 0 0.459343 4.694693 9.327247 38 1 0 0.277616 5.404638 11.490612 39 1 0 -0.382993 6.371198 13.650071 40 1 0 0.876372 10.255202 12.304026 41 1 0 1.529267 9.276674 10.121821 42 1 0 5.323219 8.167801 4.797229 43 1 0 5.598897 6.417469 4.951394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186889 0.000000 3 F 5.976219 5.282535 0.000000 4 O 2.854098 4.945974 4.232361 0.000000 5 H 3.744411 5.132325 4.330616 0.977809 0.000000 6 N 7.610293 7.063181 4.029586 4.811318 4.098188 7 N 5.594304 6.051163 4.021110 2.741113 1.921186 8 N 5.649282 6.220496 2.980227 2.945630 2.502402 9 N 2.566571 5.585513 5.343831 4.209703 5.164949 10 N 9.358094 11.606450 12.257041 11.762685 12.730272 11 C 6.846089 6.571188 4.474836 4.009961 3.148697 12 C 6.916768 6.823820 3.006791 4.244661 3.749789 13 C 4.691887 6.152574 2.793239 2.416558 2.486747 14 C 3.363179 4.919027 2.995003 1.377024 1.906902 15 C 3.710360 3.695953 2.425912 2.486927 2.940156 16 C 3.594093 2.338214 3.601278 2.814986 3.169631 17 C 4.681125 1.341161 3.988829 4.145153 4.401922 18 C 5.583322 2.407080 3.564181 5.056469 5.353071 19 C 5.787592 3.575697 2.343607 4.861803 5.129458 20 C 5.116853 4.062777 1.351119 3.806196 4.069381 21 C 2.869497 4.858675 3.274258 2.401521 3.209157 22 C 1.742964 4.996474 4.690431 2.912735 3.870939 23 C 1.715139 5.974099 7.076094 4.522461 5.441036 24 C 2.543879 6.103774 6.663485 4.951393 5.917078 25 C 3.990659 7.098331 7.705513 6.407428 7.375278 26 C 4.709115 8.059159 9.050645 7.373488 8.331933 27 C 6.084174 9.113459 10.087310 8.707557 9.671478 28 C 6.769668 9.319694 9.961068 9.179271 10.147451 29 C 6.299601 8.512493 8.761840 8.431277 9.386574 30 C 4.982638 7.374533 7.552772 7.046340 8.000678 31 C 8.201104 10.567046 11.214916 10.607691 11.575568 32 H 7.357313 6.851168 5.439704 4.589390 3.644416 33 H 7.422560 7.292124 2.745968 4.936088 4.594107 34 H 3.026952 2.593213 4.474845 2.434872 2.788844 35 H 6.186124 2.682910 4.493112 6.019480 6.368918 36 H 3.735971 5.600766 3.074767 3.328689 4.060502 37 H 2.447358 6.567936 8.110733 5.294508 6.158326 38 H 4.436749 8.158632 9.399840 7.228355 8.158716 39 H 6.782927 9.924805 11.107570 9.500470 10.454158 40 H 7.123285 8.925360 8.891474 9.047900 9.983074 41 H 4.915620 6.880261 6.616047 6.597018 7.520515 42 H 5.281417 6.500103 2.262421 3.352329 3.520837 43 H 4.705993 6.982959 3.837468 2.603223 2.706321 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193104 6.625934 6.152853 0.000000 10 N 15.693241 14.242253 13.681129 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821930 15.424072 12 C 1.321297 2.200134 1.341604 7.202011 14.610201 13 C 3.610174 2.432207 1.452574 4.906296 12.358932 14 C 4.482948 2.876428 2.439957 3.780530 11.382289 15 C 4.941096 3.756641 3.294870 3.593197 10.951868 16 C 5.568363 4.251292 4.219062 4.002797 11.078257 17 C 6.191385 5.232379 5.174105 4.760152 11.242339 18 C 6.484453 5.913622 5.553491 4.992500 11.045488 19 C 5.723404 5.400809 4.775228 4.964882 11.291867 20 C 4.792395 4.295014 3.551289 4.490837 11.405509 21 C 5.790024 4.342189 3.767399 2.407426 9.951372 22 C 7.091818 5.398526 5.049789 1.301108 8.877115 23 C 9.195612 7.255019 7.183385 2.306094 7.771033 24 C 9.308322 7.569651 7.258448 1.376635 6.866956 25 C 10.636904 8.983216 8.586842 2.458322 5.391330 26 C 11.812973 10.040187 9.744031 3.736335 4.832209 27 C 13.047812 11.342777 10.980687 4.875519 3.509434 28 C 13.225630 11.695230 11.193598 5.074033 2.595330 29 C 12.193926 10.809537 10.208903 4.227095 3.511474 30 C 10.866864 9.436269 8.869492 2.843554 4.834429 31 C 14.585141 13.101857 12.564236 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575388 16.179220 33 H 2.148496 3.228267 2.129973 7.348366 14.530860 34 H 5.852493 4.212296 4.460742 4.126803 11.210397 35 H 7.532156 6.996738 6.633720 5.386114 10.714081 36 H 6.045076 4.890406 4.045900 2.564172 9.715903 37 H 10.054737 8.032464 8.076552 3.348605 7.733896 38 H 11.852888 9.950622 9.785842 4.090253 5.633899 39 H 13.957021 12.179292 11.879603 5.838730 3.489487 40 H 12.512889 11.286692 10.589104 4.860452 3.493012 41 H 10.091034 8.812225 8.149555 2.474332 5.652045 42 H 3.932233 3.306802 2.067198 4.960431 12.152052 43 H 4.154948 2.790072 2.084567 5.113602 12.451395 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615601 1.517732 0.000000 15 C 4.681850 4.131583 2.686966 1.564595 0.000000 16 C 5.077793 5.052512 3.896767 2.591144 1.482953 17 C 5.836112 5.771486 4.998262 3.828768 2.454961 18 C 6.425261 5.926051 5.313556 4.369466 2.813820 19 C 5.884777 5.003776 4.510201 3.881146 2.424731 20 C 4.918005 3.924886 3.181534 2.682993 1.472790 21 C 5.489366 4.801845 2.599158 1.471908 1.581488 22 C 6.617940 6.182811 3.884370 2.622852 2.681232 23 C 8.507583 8.410321 6.087606 4.796177 4.887159 24 C 8.803450 8.386699 6.042098 4.837582 4.724333 25 C 10.204021 9.658345 7.322127 6.191090 5.954643 26 C 11.289092 10.874192 8.488275 7.335762 7.193662 27 C 12.581452 12.067342 9.695429 8.585970 8.361974 28 C 12.893215 12.179301 9.887163 8.853071 8.485726 29 C 11.962902 11.113522 8.911884 7.937474 7.471526 30 C 10.598375 9.810203 7.585628 6.568570 6.140789 31 C 14.290369 13.516415 11.247596 10.248094 9.841693 32 H 1.080138 3.134247 4.462508 4.878383 5.454754 33 H 3.148375 1.079562 2.878858 4.062268 4.430167 34 H 5.124387 5.452077 4.160403 2.760529 2.221777 35 H 7.493498 6.979360 6.341505 5.358497 3.797324 36 H 5.965618 4.905603 2.759031 2.181997 2.211434 37 H 9.279681 9.333737 7.032240 5.738105 5.863477 38 H 11.218052 10.984444 8.576463 7.390471 7.388062 39 H 13.433161 13.002938 10.602660 9.479144 9.311347 40 H 12.390458 11.395981 9.304450 8.417437 7.853865 41 H 9.922480 9.004662 6.886831 5.943952 5.411293 42 H 4.143975 2.666197 1.086726 2.175073 2.895062 43 H 3.901603 3.177457 1.093324 2.121513 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332495 0.000000 21 C 2.640450 3.725287 4.037635 3.619206 2.644905 22 C 3.104466 4.126691 4.620551 4.559301 3.864350 23 C 4.749758 5.577275 6.283851 6.593607 6.128680 24 C 4.828628 5.531319 5.926218 6.116914 5.737516 25 C 6.068922 6.585933 6.784568 7.001896 6.783427 26 C 7.182677 7.699688 8.008535 8.321978 8.109928 27 C 8.373326 8.778796 8.951127 9.268198 9.157108 28 C 8.609075 8.897409 8.840975 9.080538 9.074410 29 C 7.713281 7.962113 7.756849 7.894324 7.917220 30 C 6.403884 6.757195 6.652834 6.765780 6.685297 31 C 9.967038 10.179516 10.037285 10.281506 10.348291 32 H 5.613249 6.302821 7.021061 6.631280 5.766129 33 H 5.521179 6.145574 6.051205 4.955979 3.929539 34 H 1.082010 2.111355 3.399435 3.843460 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480136 4.377474 4.349927 3.676561 2.713126 37 H 5.576317 6.348221 7.142807 7.558702 7.137744 38 H 7.278311 7.885893 8.377549 8.742668 8.450996 39 H 9.257497 9.672645 9.916404 10.283715 10.164996 40 H 8.175804 8.322922 7.931081 7.993959 8.109395 41 H 5.812474 6.128322 5.869788 5.857800 5.795271 42 H 4.299121 5.240870 5.257941 4.248734 2.947538 43 H 4.684612 5.885936 6.293352 5.539525 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540541 1.475790 0.000000 26 C 6.092756 4.721744 3.032155 2.508934 1.400089 27 C 7.277181 5.973750 4.413338 3.780066 2.421859 28 C 7.448059 6.309129 5.212712 4.271646 2.796001 29 C 6.485984 5.518663 4.950500 3.764364 2.421356 30 C 5.126647 4.133746 3.767911 2.485200 1.399609 31 C 8.826253 7.727456 6.624511 5.707398 4.231768 32 H 6.316479 7.332819 9.050963 9.468568 10.898728 33 H 5.016050 6.466419 8.799976 8.614028 9.790198 34 H 2.971212 3.096396 4.332393 4.714763 6.047639 35 H 4.850399 5.234672 6.645138 6.196303 6.860779 36 H 1.085227 2.126333 4.476437 3.904941 4.939077 37 H 4.931834 3.482612 1.080050 2.210053 2.943449 38 H 6.288674 4.841540 2.741228 2.737982 2.161548 39 H 8.219740 6.866711 5.076363 4.654755 3.404988 40 H 6.946444 6.154467 5.889947 4.632262 3.404487 41 H 4.473655 3.736785 4.030947 2.675085 2.145756 42 H 2.759265 4.155368 6.491050 6.216737 7.364349 43 H 3.070925 4.102890 6.084190 6.130021 7.410158 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787122 2.409021 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925189 13.244529 13.626107 12.746482 11.371694 33 H 11.060845 12.184969 12.180624 11.044751 9.796988 34 H 7.017643 8.281372 8.690386 7.937582 6.609358 35 H 8.038268 8.858763 8.655831 7.581754 6.610531 36 H 6.244443 7.311349 7.309759 6.235528 4.948755 37 H 2.926242 4.256596 5.285910 5.303281 4.303231 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147730 1.084042 2.155562 3.405001 3.871143 40 H 3.870278 3.405054 2.154931 1.084135 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609009 9.726984 9.768397 8.695794 7.430429 43 H 8.481463 9.702574 9.978550 9.090947 7.778192 31 32 33 34 35 31 C 0.000000 32 H 15.036660 0.000000 33 H 13.469525 4.163366 0.000000 34 H 10.079707 5.524249 6.068538 0.000000 35 H 9.762691 8.060105 7.049509 4.189892 0.000000 36 H 8.627186 6.889807 4.887918 3.980461 5.092430 37 H 6.626444 9.743843 9.777982 5.032211 7.444356 38 H 4.584408 11.783613 11.266182 6.953047 8.479502 39 H 2.673774 14.058538 13.157743 9.085277 9.811681 40 H 2.675435 13.216642 11.232026 8.522285 7.679905 41 H 4.599264 10.741108 8.923802 6.170461 5.859686 42 H 11.075173 5.193274 2.573655 4.776636 6.230785 43 H 11.339719 4.807813 3.535398 4.762998 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585200 2.284118 0.000000 39 H 8.302905 4.712431 2.456401 0.000000 40 H 6.564854 6.320948 4.954606 4.299223 0.000000 41 H 4.165129 4.771859 4.293353 4.954501 2.479074 42 H 2.498141 7.499389 8.825788 10.684635 8.971270 43 H 3.209685 6.966424 8.491361 10.557088 9.544193 41 42 43 41 H 0.000000 42 H 6.631360 0.000000 43 H 7.174277 1.778603 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): 0.3240871 0.0641933 0.0618320 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 2862.2129755630 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 = 2862.1788833486 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000029 0.000011 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2668. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1219 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3331 1227. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001189 -0.000000377 0.000000144 2 9 -0.000000220 -0.000001783 0.000000058 3 9 -0.000001187 0.000000778 -0.000000113 4 8 0.000001002 0.000000404 -0.000000020 5 1 0.000001062 0.000000449 0.000000192 6 7 -0.000000056 0.000001545 -0.000000198 7 7 0.000000804 0.000001025 -0.000000006 8 7 0.000000215 0.000001373 0.000000013 9 7 -0.000000059 0.000000047 -0.000000005 10 7 -0.000000859 -0.000001006 -0.000000016 11 6 0.000000608 0.000000939 0.000000178 12 6 -0.000000144 0.000001312 0.000000017 13 6 0.000000172 0.000001357 -0.000000061 14 6 0.000000181 0.000000549 0.000000004 15 6 0.000000008 0.000000239 -0.000000189 16 6 -0.000000133 -0.000000588 0.000000029 17 6 -0.000000577 -0.000001222 0.000000010 18 6 -0.000001116 -0.000001028 -0.000000080 19 6 -0.000001269 -0.000000227 -0.000000112 20 6 -0.000001101 0.000000102 -0.000000013 21 6 0.000000030 0.000000381 0.000000050 22 6 0.000000402 0.000000116 0.000000073 23 6 0.000001209 -0.000000454 -0.000000008 24 6 0.000000470 -0.000000349 0.000000051 25 6 0.000000213 -0.000000417 0.000000016 26 6 0.000000669 -0.000000704 0.000000017 27 6 0.000000358 -0.000000642 0.000000169 28 6 -0.000000346 -0.000000831 -0.000000059 29 6 -0.000000861 -0.000000558 0.000000115 30 6 -0.000000510 -0.000000509 -0.000000036 31 6 -0.000000543 -0.000001009 -0.000000141 32 1 0.000000923 0.000000840 0.000000013 33 1 -0.000000678 0.000001789 -0.000000069 34 1 0.000000524 -0.000000820 0.000000029 35 1 -0.000001541 -0.000001415 -0.000000070 36 1 -0.000000404 0.000000822 -0.000000031 37 1 0.000001527 -0.000000794 0.000000127 38 1 0.000001185 -0.000000822 0.000000110 39 1 0.000000719 -0.000001040 0.000000058 40 1 -0.000001320 -0.000000479 -0.000000094 41 1 -0.000000812 -0.000000193 -0.000000092 42 1 -0.000000332 0.000001541 -0.000000040 43 1 0.000000602 0.000001663 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001789 RMS 0.000000705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000055 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 76 168 DE= -1.18D-11 DEPred=-5.93D-11 R= 1.99D-01 Trust test= 1.99D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00298 0.00342 0.00485 0.00895 0.01021 Eigenvalues --- 0.01341 0.01571 0.01681 0.01735 0.01820 Eigenvalues --- 0.01948 0.01980 0.01995 0.02045 0.02107 Eigenvalues --- 0.02139 0.02155 0.02173 0.02201 0.02208 Eigenvalues --- 0.02216 0.02238 0.02267 0.02339 0.02383 Eigenvalues --- 0.02498 0.02558 0.02598 0.02624 0.03033 Eigenvalues --- 0.03241 0.03902 0.04841 0.05503 0.05603 Eigenvalues --- 0.05803 0.06022 0.06537 0.07048 0.07501 Eigenvalues --- 0.07635 0.08086 0.09274 0.11120 0.12313 Eigenvalues --- 0.13287 0.15055 0.15767 0.15846 0.15911 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16188 Eigenvalues --- 0.16576 0.17382 0.19332 0.20421 0.21255 Eigenvalues --- 0.22006 0.22591 0.22871 0.23094 0.23857 Eigenvalues --- 0.24082 0.24520 0.24870 0.25003 0.25048 Eigenvalues --- 0.25905 0.26006 0.26201 0.26954 0.28130 Eigenvalues --- 0.29541 0.30004 0.31142 0.31340 0.32787 Eigenvalues --- 0.33238 0.33551 0.34403 0.34755 0.34959 Eigenvalues --- 0.35089 0.35229 0.35299 0.35404 0.35421 Eigenvalues --- 0.35458 0.35516 0.35675 0.35857 0.36032 Eigenvalues --- 0.36147 0.36488 0.36976 0.40589 0.42437 Eigenvalues --- 0.42549 0.43694 0.44713 0.45858 0.46599 Eigenvalues --- 0.47184 0.47942 0.48241 0.49875 0.50354 Eigenvalues --- 0.50997 0.52060 0.52563 0.52938 0.54267 Eigenvalues --- 0.54889 0.57179 0.57936 0.58737 0.60680 Eigenvalues --- 0.64514 0.68319 1.28542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-5.16777358D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.97640141D-03 Quartic linear search produced a step of -0.50475. Iteration 1 RMS(Cart)= 0.00003030 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29373 R2 3.24114 -0.00000 -0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 -0.00000 -0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 0.00000 -0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 -0.00000 0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 0.00000 -0.00000 -0.00000 -0.00000 2.95666 R22 2.78150 0.00000 -0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 -0.00000 -0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 0.00000 -0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54469 R30 2.05629 0.00000 -0.00000 0.00000 0.00000 2.05629 R31 2.51805 -0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 0.00000 0.00000 0.00000 0.00000 2.79109 R33 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 -0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 -0.00000 -0.00000 0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 -0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 -0.00000 -0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 -0.00000 -0.00000 0.00000 -0.00000 2.04854 R43 2.64334 -0.00000 -0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 -0.00000 -0.00000 0.00000 0.00000 2.71321 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 -0.00000 -0.00000 -0.00000 -0.00000 1.55291 A2 1.86619 0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 -0.00000 -0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 -0.00000 -0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 0.00000 -0.00000 0.00000 0.00000 2.27901 A8 1.95045 -0.00000 -0.00000 0.00000 0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 -0.00000 -0.00000 -0.00000 -0.00000 2.15754 A11 2.12358 0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 -0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 -0.00000 -0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 -0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90441 0.00000 -0.00000 -0.00000 -0.00000 1.90440 A18 1.95828 0.00000 -0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A20 1.90840 0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 -0.00000 0.00000 0.00000 0.00000 1.97400 A22 2.01215 0.00000 0.00000 0.00000 0.00000 2.01216 A23 2.00480 -0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11733 -0.00000 -0.00000 -0.00000 -0.00000 2.11732 A25 2.10779 0.00000 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2.08623 A44 2.19223 -0.00000 -0.00000 0.00000 -0.00000 2.19223 A45 2.03031 0.00000 0.00000 -0.00000 0.00000 2.03031 A46 2.13710 0.00000 -0.00000 -0.00000 -0.00000 2.13710 A47 1.93155 -0.00000 -0.00000 0.00000 0.00000 1.93155 A48 1.94176 0.00000 0.00000 0.00000 0.00000 1.94176 A49 1.99250 0.00000 0.00000 0.00000 0.00000 1.99250 A50 2.19632 -0.00000 -0.00000 -0.00000 -0.00000 2.19631 A51 2.09429 0.00000 0.00000 0.00000 0.00000 2.09429 A52 1.93264 0.00000 0.00000 0.00000 0.00000 1.93264 A53 2.10343 -0.00000 -0.00000 -0.00000 -0.00000 2.10343 A54 2.24705 -0.00000 -0.00000 0.00000 -0.00000 2.24705 A55 1.99622 -0.00000 -0.00000 -0.00000 -0.00000 1.99621 A56 2.07704 0.00000 0.00000 -0.00000 -0.00000 2.07704 A57 2.20988 -0.00000 -0.00000 0.00000 0.00000 2.20988 A58 2.11982 0.00000 0.00000 0.00000 0.00000 2.11982 A59 2.08709 0.00000 0.00000 -0.00000 0.00000 2.08709 A60 2.07627 -0.00000 -0.00000 -0.00000 -0.00000 2.07627 A61 2.10805 0.00000 -0.00000 0.00000 0.00000 2.10805 A62 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A63 2.07403 -0.00000 0.00000 -0.00000 -0.00000 2.07403 A64 2.08966 0.00000 0.00000 0.00000 0.00000 2.08966 A65 2.10057 -0.00000 -0.00000 -0.00000 -0.00000 2.10057 A66 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A67 2.09467 0.00000 0.00000 -0.00000 -0.00000 2.09467 A68 2.09316 -0.00000 -0.00000 0.00000 -0.00000 2.09316 A69 2.09534 0.00000 0.00000 0.00000 0.00000 2.09535 A70 2.09046 0.00000 -0.00000 0.00000 0.00000 2.09046 A71 2.09260 -0.00000 0.00000 -0.00000 0.00000 2.09260 A72 2.10013 -0.00000 -0.00000 0.00000 -0.00000 2.10013 A73 2.10722 0.00000 0.00000 0.00000 0.00000 2.10722 A74 2.07744 -0.00000 -0.00000 -0.00000 -0.00000 2.07744 A75 2.09852 0.00000 0.00000 -0.00000 0.00000 2.09852 A76 3.14095 0.00000 0.00000 0.00000 0.00000 3.14096 A77 3.14169 -0.00000 0.00000 0.00000 0.00000 3.14169 D1 0.00886 -0.00000 -0.00000 -0.00000 -0.00000 0.00885 D2 3.13651 -0.00000 -0.00000 -0.00000 -0.00000 3.13651 D3 -0.00978 0.00000 0.00000 0.00000 0.00000 -0.00978 D4 3.12066 -0.00000 -0.00000 0.00000 0.00000 3.12066 D5 -0.84429 0.00000 -0.00000 0.00001 0.00001 -0.84428 D6 1.69928 0.00000 0.00000 0.00001 0.00001 1.69929 D7 2.92278 0.00000 0.00000 0.00001 0.00001 2.92279 D8 -0.00841 0.00000 0.00000 0.00000 0.00000 -0.00841 D9 3.13385 0.00000 0.00000 0.00000 0.00000 3.13385 D10 0.00782 -0.00000 -0.00000 -0.00000 -0.00000 0.00781 D11 -3.12800 0.00000 0.00000 -0.00000 -0.00000 -3.12800 D12 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D13 3.12076 -0.00000 0.00000 -0.00000 0.00000 3.12076 D14 0.00545 -0.00000 -0.00000 -0.00000 -0.00000 0.00545 D15 -3.13680 0.00000 0.00000 0.00000 0.00000 -3.13680 D16 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D17 3.13099 0.00000 -0.00000 0.00000 0.00000 3.13099 D18 -3.12316 0.00000 -0.00000 0.00000 0.00000 -3.12316 D19 0.01292 0.00000 -0.00000 0.00000 -0.00000 0.01292 D20 -0.84889 0.00000 0.00000 -0.00001 -0.00000 -0.84889 D21 -2.99768 0.00000 0.00000 -0.00001 -0.00000 -2.99769 D22 1.21138 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0.00000 0.00001 -2.01166 D59 -0.21402 0.00000 0.00000 -0.00000 0.00000 -0.21402 D60 -2.55878 0.00000 0.00000 -0.00000 0.00000 -2.55878 D61 2.28536 0.00000 -0.00000 -0.00000 -0.00000 2.28536 D62 -0.05940 0.00000 0.00000 -0.00000 -0.00000 -0.05941 D63 3.13514 0.00000 0.00000 0.00000 0.00000 3.13514 D64 -0.20060 0.00000 0.00000 0.00000 0.00000 -0.20060 D65 -0.02372 0.00000 -0.00000 0.00000 0.00000 -0.02372 D66 2.92372 0.00000 -0.00000 0.00000 0.00000 2.92372 D67 -2.82753 -0.00000 -0.00000 -0.00000 -0.00000 -2.82753 D68 0.50822 -0.00000 -0.00000 -0.00000 -0.00000 0.50822 D69 0.50432 -0.00000 -0.00000 -0.00000 -0.00000 0.50432 D70 -2.44311 -0.00000 -0.00000 -0.00000 -0.00000 -2.44312 D71 -0.26954 -0.00000 0.00000 0.00000 0.00000 -0.26954 D72 2.66466 -0.00000 0.00000 0.00000 0.00000 2.66466 D73 2.75024 0.00000 -0.00000 -0.00000 -0.00000 2.75024 D74 -0.25929 0.00000 0.00000 -0.00000 0.00000 -0.25929 D75 -0.08369 0.00000 0.00002 0.00001 0.00004 -0.08365 D76 3.04322 0.00000 0.00002 0.00001 0.00004 3.04326 D77 1.24513 0.00000 0.00002 0.00001 0.00004 1.24517 D78 -1.91114 0.00000 0.00002 0.00001 0.00003 -1.91111 D79 -2.69731 0.00000 0.00002 0.00001 0.00003 -2.69727 D80 0.42960 0.00000 0.00002 0.00001 0.00003 0.42963 D81 0.00920 -0.00000 -0.00000 -0.00000 -0.00000 0.00920 D82 3.13985 -0.00000 -0.00000 0.00000 -0.00000 3.13985 D83 -3.12008 0.00000 0.00000 -0.00000 -0.00000 -3.12008 D84 0.01057 -0.00000 0.00000 0.00000 0.00000 0.01057 D85 -2.95254 0.00000 0.00000 -0.00001 -0.00001 -2.95256 D86 0.18977 0.00000 0.00000 -0.00001 -0.00001 0.18976 D87 0.20045 0.00000 0.00000 -0.00002 -0.00001 0.20043 D88 -2.94042 0.00000 0.00000 -0.00002 -0.00001 -2.94044 D89 -3.13180 0.00000 0.00000 -0.00000 -0.00000 -3.13180 D90 0.02286 0.00000 0.00000 -0.00000 -0.00000 0.02286 D91 0.00907 0.00000 0.00000 -0.00000 -0.00000 0.00907 D92 -3.11945 0.00000 0.00000 -0.00000 -0.00000 -3.11946 D93 3.13372 -0.00000 -0.00000 0.00000 0.00000 3.13372 D94 -0.00710 -0.00000 -0.00000 0.00000 0.00000 -0.00710 D95 -0.00717 -0.00000 -0.00000 0.00000 0.00000 -0.00717 D96 3.13519 0.00000 -0.00000 0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 -0.00000 0.00000 -0.00000 -0.00477 D98 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 0.00000 -0.00000 0.00000 0.00000 3.12396 D100 -0.01127 0.00000 -0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 -0.00000 -0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13370 -0.00000 -0.00000 0.00000 0.00000 3.13370 D104 -0.00430 -0.00000 -0.00000 0.00000 0.00000 -0.00430 D105 0.00342 0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14142 0.00000 -0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 0.00000 -0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 -0.00000 -0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.104949D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675983 5.266846 7.282246 2 9 0 -1.112111 8.030636 3.892249 3 9 0 3.895932 9.709995 3.958763 4 8 0 3.114746 5.646230 4.846699 5 1 0 3.306536 5.419898 3.914980 6 7 0 5.274093 7.430741 0.934984 7 7 0 4.410492 6.014521 2.459419 8 7 0 4.980437 7.078948 3.073779 9 7 0 2.050518 7.512675 8.466839 10 7 0 -0.484184 9.387387 15.401899 11 6 0 4.610229 6.276183 1.179756 12 6 0 5.484038 7.909611 2.148422 13 6 0 4.949457 7.185140 4.522135 14 6 0 3.544682 6.939803 5.041680 15 6 0 2.434320 8.036712 4.932855 16 6 0 1.071792 7.565213 4.585931 17 6 0 0.122051 8.444074 4.215706 18 6 0 0.362457 9.864364 4.399326 19 6 0 1.650044 10.255212 4.347629 20 6 0 2.671539 9.404776 4.441696 21 6 0 3.085510 7.562551 6.293822 22 6 0 2.306319 6.890286 7.353251 23 6 0 1.026416 5.483202 8.854808 24 6 0 1.324886 6.728190 9.334690 25 6 0 0.937751 7.281966 10.646718 26 6 0 0.400412 6.469921 11.652748 27 6 0 0.030979 7.006646 12.875477 28 6 0 0.201103 8.375254 13.112421 29 6 0 0.743887 9.195433 12.117779 30 6 0 1.107980 8.648381 10.897392 31 6 0 -0.177931 8.935556 14.378843 32 1 0 4.264325 5.609176 0.403773 33 1 0 5.980239 8.834814 2.399898 34 1 0 0.846360 6.508854 4.649435 35 1 0 -0.458740 10.489160 4.744756 36 1 0 3.720724 8.340000 6.705882 37 1 0 0.459402 4.694666 9.327264 38 1 0 0.277623 5.404637 11.490612 39 1 0 -0.383013 6.371208 13.650057 40 1 0 0.876335 10.255211 12.303996 41 1 0 1.529258 9.276672 10.121804 42 1 0 5.323226 8.167792 4.797212 43 1 0 5.598902 6.417458 4.951369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186914 0.000000 3 F 5.976227 5.282535 0.000000 4 O 2.854095 4.945977 4.232360 0.000000 5 H 3.744410 5.132340 4.330616 0.977809 0.000000 6 N 7.610293 7.063207 4.029586 4.811317 4.098187 7 N 5.594302 6.051187 4.021111 2.741114 1.921185 8 N 5.649277 6.220511 2.980228 2.945630 2.502401 9 N 2.566571 5.585461 5.343830 4.209704 5.164951 10 N 9.358095 11.606339 12.257033 11.762687 12.730272 11 C 6.846089 6.571218 4.474836 4.009960 3.148696 12 C 6.916765 6.823838 3.006792 4.244660 3.749788 13 C 4.691876 6.152579 2.793241 2.416558 2.486746 14 C 3.363176 4.919027 2.995005 1.377024 1.906902 15 C 3.710373 3.695953 2.425911 2.486927 2.940161 16 C 3.594114 2.338214 3.601278 2.814988 3.169642 17 C 4.681149 1.341161 3.988829 4.145155 4.401934 18 C 5.583346 2.407080 3.564180 5.056471 5.353080 19 C 5.787612 3.575698 2.343607 4.861804 5.129465 20 C 5.116866 4.062777 1.351119 3.806196 4.069386 21 C 2.869497 4.858670 3.274264 2.401521 3.209159 22 C 1.742964 4.996458 4.690435 2.912736 3.870940 23 C 1.715139 5.974087 7.076099 4.522459 5.441035 24 C 2.543880 6.103727 6.663486 4.951394 5.917079 25 C 3.990660 7.098259 7.705511 6.407430 7.375278 26 C 4.709115 8.059088 9.050644 7.373492 8.331936 27 C 6.084174 9.113374 10.087307 8.707561 9.671481 28 C 6.769669 9.319596 9.961062 9.179273 10.147451 29 C 6.299602 8.512392 8.761833 8.431276 9.386573 30 C 4.982638 7.374444 7.552766 7.046339 8.000676 31 C 8.201105 10.566939 11.214909 10.607693 11.575568 32 H 7.357316 6.851204 5.439704 4.589390 3.644415 33 H 7.422556 7.292136 2.745967 4.936087 4.594106 34 H 3.026971 2.593214 4.474844 2.434874 2.788856 35 H 6.186151 2.682909 4.493112 6.019482 6.368928 36 H 3.735966 5.600762 3.074776 3.328689 4.060502 37 H 2.447358 6.567932 8.110738 5.294505 6.158324 38 H 4.436749 8.158575 9.399842 7.228362 8.158722 39 H 6.782928 9.924722 11.107568 9.500475 10.454162 40 H 7.123286 8.925253 8.891465 9.047898 9.983071 41 H 4.915620 6.880173 6.616040 6.597015 7.520510 42 H 5.281407 6.500103 2.262423 3.352329 3.520836 43 H 4.705974 6.982964 3.837470 2.603225 2.706320 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193106 6.625937 6.152857 0.000000 10 N 15.693242 14.242257 13.681138 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821931 15.424071 12 C 1.321297 2.200134 1.341604 7.202014 14.610207 13 C 3.610174 2.432207 1.452574 4.906304 12.358949 14 C 4.482949 2.876430 2.439958 3.780532 11.382291 15 C 4.941101 3.756648 3.294874 3.593183 10.951843 16 C 5.568377 4.251307 4.219072 4.002764 11.078202 17 C 6.191406 5.232399 5.174117 4.760108 11.242254 18 C 6.484470 5.913639 5.553500 4.992459 11.045402 19 C 5.723418 5.400822 4.775235 4.964855 11.291809 20 C 4.792403 4.295022 3.551294 4.490822 11.405478 21 C 5.790026 4.342191 3.767400 2.407426 9.951373 22 C 7.091820 5.398527 5.049790 1.301108 8.877115 23 C 9.195612 7.255018 7.183383 2.306094 7.771034 24 C 9.308322 7.569653 7.258450 1.376635 6.866956 25 C 10.636905 8.983218 8.586847 2.458322 5.391331 26 C 11.812976 10.040191 9.744038 3.736336 4.832209 27 C 13.047814 11.342782 10.980695 4.875520 3.509434 28 C 13.225630 11.695233 11.193605 5.074033 2.595330 29 C 12.193925 10.809539 10.208909 4.227094 3.511474 30 C 10.866862 9.436270 8.869497 2.843553 4.834429 31 C 14.585142 13.101860 12.564244 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575388 16.179215 33 H 2.148496 3.228266 2.129973 7.348369 14.530869 34 H 5.852507 4.212312 4.460751 4.126770 11.210343 35 H 7.532175 6.996755 6.633729 5.386069 10.713975 36 H 6.045078 4.890407 4.045900 2.564181 9.715914 37 H 10.054736 8.032461 8.076549 3.348605 7.733897 38 H 11.852893 9.950629 9.785850 4.090255 5.633898 39 H 13.957025 12.179299 11.879612 5.838731 3.489487 40 H 12.512887 11.286692 10.589109 4.860451 3.493012 41 H 10.091030 8.812224 8.149558 2.474329 5.652045 42 H 3.932234 3.306802 2.067198 4.960439 12.152070 43 H 4.154948 2.790071 2.084566 5.113615 12.451425 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060817 3.615602 1.517732 0.000000 15 C 4.681858 4.131586 2.686965 1.564595 0.000000 16 C 5.077810 5.052522 3.896769 2.591145 1.482953 17 C 5.836136 5.771500 4.998265 3.828768 2.454961 18 C 6.425282 5.926063 5.313557 4.369466 2.813820 19 C 5.884793 5.003785 4.510201 3.881147 2.424731 20 C 4.918014 3.924892 3.181534 2.682993 1.472789 21 C 5.489369 4.801846 2.599156 1.471908 1.581489 22 C 6.617942 6.182812 3.884370 2.622852 2.681229 23 C 8.507582 8.410320 6.087603 4.796175 4.887159 24 C 8.803450 8.386701 6.042103 4.837583 4.724323 25 C 10.204021 9.658348 7.322136 6.191091 5.954627 26 C 11.289095 10.874198 8.488286 7.335765 7.193649 27 C 12.581454 12.067349 9.695443 8.585974 8.361957 28 C 12.893215 12.179306 9.887177 8.853073 8.485704 29 C 11.962900 11.113526 8.911897 7.937474 7.471501 30 C 10.598373 9.810206 7.585639 6.568570 6.140766 31 C 14.290368 13.516421 11.247611 10.248096 9.841669 32 H 1.080138 3.134247 4.462508 4.878385 5.454763 33 H 3.148375 1.079563 2.878858 4.062268 4.430168 34 H 5.124404 5.452087 4.160406 2.760528 2.221777 35 H 7.493520 6.979372 6.341506 5.358497 3.797325 36 H 5.965620 4.905604 2.759028 2.181997 2.211435 37 H 9.279679 9.333735 7.032235 5.738102 5.863480 38 H 11.218057 10.984451 8.576474 7.390475 7.388054 39 H 13.433164 13.002945 10.602674 9.479148 9.311331 40 H 12.390453 11.395984 9.304463 8.417436 7.853838 41 H 9.922476 9.004663 6.886839 5.943950 5.411268 42 H 4.143976 2.666197 1.086726 2.175073 2.895058 43 H 3.901602 3.177456 1.093325 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761750 2.373265 1.346594 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640447 3.725283 4.037632 3.619206 2.644907 22 C 3.104456 4.126678 4.620542 4.559297 3.864349 23 C 4.749752 5.577268 6.283848 6.593608 6.128681 24 C 4.828600 5.531281 5.926185 6.116894 5.737506 25 C 6.068883 6.585877 6.784515 7.001862 6.783409 26 C 7.182641 7.699634 8.008484 8.321946 8.109912 27 C 8.373283 8.778732 8.951064 9.268158 9.157087 28 C 8.609025 8.897333 8.840899 9.080488 9.074384 29 C 7.713228 7.962034 7.756769 7.894269 7.917191 30 C 6.403835 6.757124 6.652764 6.765732 6.685271 31 C 9.966984 10.179435 10.037203 10.281451 10.348262 32 H 5.613269 6.302849 7.021086 6.631298 5.766140 33 H 5.521185 6.145584 6.051212 4.955984 3.929541 34 H 1.082010 2.111355 3.399436 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480134 4.377471 4.349925 3.676562 2.713130 37 H 5.576316 6.348220 7.142811 7.558708 7.137749 38 H 7.278284 7.885851 8.377511 8.742644 8.450986 39 H 9.257457 9.672583 9.916344 10.283676 10.164976 40 H 8.175746 8.322836 7.930992 7.993898 8.109362 41 H 5.812423 6.128249 5.869715 5.857749 5.795243 42 H 4.299120 5.240868 5.257937 4.248731 2.947536 43 H 4.684615 5.885939 6.293352 5.539525 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092757 4.721745 3.032155 2.508934 1.400089 27 C 7.277182 5.973751 4.413338 3.780067 2.421860 28 C 7.448060 6.309129 5.212713 4.271646 2.796002 29 C 6.485984 5.518662 4.950502 3.764364 2.421356 30 C 5.126647 4.133745 3.767912 2.485200 1.399609 31 C 8.826254 7.727456 6.624512 5.707399 4.231768 32 H 6.316483 7.332822 9.050963 9.468568 10.898727 33 H 5.016050 6.466419 8.799974 8.614031 9.790202 34 H 2.971208 3.096384 4.332384 4.714733 6.047599 35 H 4.850397 5.234662 6.645136 6.196266 6.860717 36 H 1.085227 2.126334 4.476436 3.904947 4.939085 37 H 4.931833 3.482611 1.080050 2.210053 2.943449 38 H 6.288676 4.841541 2.741227 2.737983 2.161548 39 H 8.219742 6.866712 5.076363 4.654756 3.404989 40 H 6.946443 6.154466 5.889948 4.632262 3.404487 41 H 4.473654 3.736783 4.030948 2.675084 2.145756 42 H 2.759263 4.155368 6.491047 6.216742 7.364360 43 H 3.070921 4.102889 6.084185 6.130030 7.410175 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925190 13.244529 13.626104 12.746477 11.371689 33 H 11.060852 12.184976 12.180631 11.044757 9.796993 34 H 7.017605 8.281329 8.690336 7.937529 6.609310 35 H 8.038208 8.858688 8.655739 7.581657 6.610447 36 H 6.244450 7.311358 7.309769 6.235540 4.948766 37 H 2.926241 4.256596 5.285911 5.303283 4.303233 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147730 1.084042 2.155562 3.405000 3.871143 40 H 3.870277 3.405053 2.154930 1.084135 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609021 9.726999 9.768413 8.695809 7.430441 43 H 8.481482 9.702597 9.978576 9.090971 7.778212 31 32 33 34 35 31 C 0.000000 32 H 15.036656 0.000000 33 H 13.469533 4.163366 0.000000 34 H 10.079654 5.524270 6.068544 0.000000 35 H 9.762590 8.060131 7.049516 4.189893 0.000000 36 H 8.627197 6.889810 4.887918 3.980457 5.092428 37 H 6.626446 9.743843 9.777979 5.032206 7.444362 38 H 4.584408 11.783617 11.266190 6.953018 8.479456 39 H 2.673774 14.058539 13.157752 9.085236 9.811608 40 H 2.675435 13.216635 11.232031 8.522229 7.679796 41 H 4.599265 10.741101 8.923805 6.170412 5.859600 42 H 11.075190 5.193274 2.573655 4.776635 6.230781 43 H 11.339748 4.807812 3.535398 4.763001 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549444 0.000000 38 H 6.585207 2.284114 0.000000 39 H 8.302914 4.712430 2.456401 0.000000 40 H 6.564866 6.320951 4.954605 4.299223 0.000000 41 H 4.165141 4.771861 4.293353 4.954501 2.479075 42 H 2.498137 7.499384 8.825799 10.684650 8.971286 43 H 3.209678 6.966414 8.491379 10.557113 9.544219 41 42 43 41 H 0.000000 42 H 6.631371 0.000000 43 H 7.174294 1.778603 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): 0.3240881 0.0641935 0.0618321 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 2862.2136326037 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 = 2862.1795403806 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000028 -0.000014 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2163 398. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1800 1307. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001062 -0.000000015 -0.000000069 2 9 -0.000000349 -0.000001815 -0.000000069 3 9 -0.000000975 0.000000826 -0.000000060 4 8 0.000000975 0.000000350 0.000000127 5 1 0.000001068 0.000000494 -0.000000008 6 7 0.000000081 0.000001214 0.000000131 7 7 0.000000681 0.000000870 0.000000044 8 7 0.000000181 0.000001268 -0.000000014 9 7 0.000000410 -0.000000110 0.000000048 10 7 -0.000000796 -0.000001041 0.000000074 11 6 0.000000660 0.000001180 -0.000000117 12 6 -0.000000263 0.000001697 -0.000000238 13 6 0.000000194 0.000001313 0.000000101 14 6 0.000000483 0.000000723 0.000000094 15 6 -0.000000595 -0.000000164 0.000000170 16 6 0.000000106 -0.000000681 0.000000065 17 6 -0.000000172 -0.000001086 -0.000000012 18 6 -0.000001372 -0.000001018 -0.000000086 19 6 -0.000001619 -0.000000347 -0.000000148 20 6 -0.000000783 0.000000031 -0.000000040 21 6 -0.000000146 0.000000556 -0.000000130 22 6 0.000000376 0.000000056 -0.000000014 23 6 0.000000949 -0.000000610 0.000000150 24 6 0.000000496 -0.000000311 0.000000032 25 6 0.000000174 -0.000000546 0.000000048 26 6 0.000000544 -0.000000765 0.000000173 27 6 0.000000398 -0.000000837 0.000000035 28 6 -0.000000348 -0.000000663 0.000000157 29 6 -0.000000769 -0.000000609 0.000000006 30 6 -0.000000496 -0.000000199 0.000000055 31 6 -0.000000508 -0.000001040 -0.000000447 32 1 0.000000967 0.000000837 0.000000121 33 1 -0.000000717 0.000001754 -0.000000093 34 1 0.000000551 -0.000000606 0.000000072 35 1 -0.000001441 -0.000001450 -0.000000106 36 1 -0.000000471 0.000000827 -0.000000086 37 1 0.000001476 -0.000000770 0.000000119 38 1 0.000001148 -0.000000766 0.000000093 39 1 0.000000724 -0.000001051 0.000000032 40 1 -0.000001278 -0.000000505 -0.000000111 41 1 -0.000000853 -0.000000214 -0.000000034 42 1 -0.000000299 0.000001521 -0.000000079 43 1 0.000000548 0.000001701 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001815 RMS 0.000000704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000458 RMS 0.000000100 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 76 169 DE= 1.91D-11 DEPred=-1.10D-11 R=-1.73D+00 Trust test=-1.73D+00 RLast= 9.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00319 0.00415 0.00502 0.00894 0.01082 Eigenvalues --- 0.01341 0.01571 0.01677 0.01730 0.01820 Eigenvalues --- 0.01956 0.01979 0.02020 0.02043 0.02108 Eigenvalues --- 0.02138 0.02155 0.02173 0.02201 0.02209 Eigenvalues --- 0.02215 0.02236 0.02273 0.02337 0.02383 Eigenvalues --- 0.02502 0.02557 0.02598 0.02623 0.03049 Eigenvalues --- 0.03282 0.04050 0.04850 0.05504 0.05575 Eigenvalues --- 0.05806 0.06042 0.06551 0.07049 0.07505 Eigenvalues --- 0.07609 0.08088 0.09273 0.11100 0.12331 Eigenvalues --- 0.13260 0.15058 0.15766 0.15843 0.15910 Eigenvalues --- 0.15994 0.15999 0.16006 0.16022 0.16186 Eigenvalues --- 0.16561 0.17407 0.19313 0.20426 0.21257 Eigenvalues --- 0.22006 0.22591 0.22871 0.23107 0.23858 Eigenvalues --- 0.24083 0.24523 0.24867 0.25006 0.25035 Eigenvalues --- 0.25903 0.26006 0.26235 0.26952 0.28124 Eigenvalues --- 0.29510 0.30009 0.31134 0.31342 0.32840 Eigenvalues --- 0.33265 0.33559 0.34401 0.34751 0.34959 Eigenvalues --- 0.35094 0.35228 0.35299 0.35406 0.35421 Eigenvalues --- 0.35461 0.35517 0.35676 0.35860 0.36031 Eigenvalues --- 0.36137 0.36481 0.36938 0.40616 0.42447 Eigenvalues --- 0.42551 0.43674 0.44726 0.45859 0.46599 Eigenvalues --- 0.47147 0.47941 0.48240 0.49877 0.50366 Eigenvalues --- 0.51019 0.52038 0.52480 0.52939 0.54267 Eigenvalues --- 0.54678 0.57100 0.57925 0.58754 0.60633 Eigenvalues --- 0.64520 0.68273 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-2.38698344D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.19007443D-03 Quartic linear search produced a step of -0.63712. Iteration 1 RMS(Cart)= 0.00002050 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 -0.00000 -0.00000 0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 -0.00000 0.00000 3.24114 R3 2.53443 0.00000 -0.00000 0.00000 -0.00000 2.53443 R4 2.55325 0.00000 -0.00000 0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 -0.00000 0.00000 1.84779 R6 2.60220 0.00000 0.00000 -0.00000 0.00000 2.60220 R7 2.55891 -0.00000 -0.00000 0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 -0.00000 0.00000 -0.00000 2.49689 R9 2.56006 0.00000 -0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 -0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 -0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 -0.00000 0.00000 -0.00000 0.00000 2.45874 R14 2.60146 0.00000 -0.00000 0.00000 0.00000 2.60146 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 -0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 -0.00000 0.00000 -0.00000 2.86810 R19 2.05362 -0.00000 -0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 -0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 -0.00000 0.00000 -0.00000 0.00000 2.78150 R23 2.80238 -0.00000 -0.00000 -0.00000 -0.00000 2.80238 R24 2.78317 -0.00000 0.00000 -0.00000 0.00000 2.78317 R25 2.98858 0.00000 -0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 -0.00000 0.00000 -0.00000 0.00000 2.54340 R27 2.04470 -0.00000 -0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 -0.00000 -0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 -0.00000 0.00000 -0.00000 2.54469 R30 2.05629 -0.00000 -0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 0.00000 -0.00000 0.00000 -0.00000 2.51805 R32 2.79109 -0.00000 -0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 -0.00000 -0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 0.00000 -0.00000 0.00000 0.00000 2.58372 R35 2.04100 0.00000 -0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 0.00000 -0.00000 0.00000 0.00000 2.78884 R37 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 -0.00000 -0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 -0.00000 -0.00000 0.00000 -0.00000 2.04946 R41 2.64438 -0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 -0.00000 -0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 -0.00000 -0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 -0.00000 -0.00000 0.00000 -0.00000 2.04733 A1 1.55291 0.00000 0.00000 -0.00000 0.00000 1.55291 A2 1.86620 -0.00000 -0.00000 0.00000 -0.00000 1.86620 A3 1.79354 0.00000 0.00000 -0.00000 0.00000 1.79354 A4 1.79261 -0.00000 -0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 -0.00000 0.00000 -0.00000 0.00000 1.90881 A6 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 -0.00000 0.00000 -0.00000 2.27901 A8 1.95045 0.00000 -0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 -0.00000 0.00000 -0.00000 2.00206 A10 2.15754 0.00000 0.00000 -0.00000 0.00000 2.15754 A11 2.12359 -0.00000 -0.00000 -0.00000 -0.00000 2.12359 A12 1.92772 -0.00000 -0.00000 0.00000 -0.00000 1.92772 A13 2.21125 0.00000 -0.00000 0.00000 -0.00000 2.21125 A14 2.14420 0.00000 0.00000 -0.00000 0.00000 2.14420 A15 1.92756 0.00000 -0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 -0.00000 -0.00000 -0.00000 -0.00000 1.88721 A17 1.90440 -0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 -0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 -0.00000 -0.00000 0.00000 -0.00000 1.87749 A20 1.90840 0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 0.00000 -0.00000 0.00000 -0.00000 1.97400 A22 2.01216 -0.00000 -0.00000 0.00000 -0.00000 2.01215 A23 2.00480 0.00000 -0.00000 0.00000 -0.00000 2.00480 A24 2.11732 -0.00000 0.00000 -0.00000 0.00000 2.11732 A25 2.10779 -0.00000 0.00000 -0.00000 0.00000 2.10779 A26 2.03243 0.00000 -0.00000 -0.00000 -0.00000 2.03243 A27 2.16533 -0.00000 -0.00000 -0.00000 -0.00000 2.16532 A28 1.94476 -0.00000 -0.00000 0.00000 0.00000 1.94476 A29 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A30 2.09343 -0.00000 -0.00000 0.00000 -0.00000 2.09343 A31 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A32 2.08071 -0.00000 0.00000 -0.00000 0.00000 2.08071 A33 2.10207 -0.00000 -0.00000 -0.00000 -0.00000 2.10207 A34 2.11110 -0.00000 -0.00000 -0.00000 -0.00000 2.11110 A35 2.07641 -0.00000 0.00000 0.00000 0.00000 2.07641 A36 2.07951 0.00000 -0.00000 0.00000 -0.00000 2.07951 A37 2.02342 -0.00000 -0.00000 0.00000 -0.00000 2.02342 A38 2.06780 0.00000 0.00000 -0.00000 0.00000 2.06780 A39 2.17382 0.00000 0.00000 -0.00000 0.00000 2.17382 A40 2.14725 0.00000 0.00000 -0.00000 0.00000 2.14725 A41 2.06576 0.00000 0.00000 -0.00000 0.00000 2.06576 A42 2.12385 0.00000 0.00000 -0.00000 0.00000 2.12385 A43 2.08623 -0.00000 -0.00000 0.00000 -0.00000 2.08623 A44 2.19223 0.00000 0.00000 -0.00000 -0.00000 2.19223 A45 2.03031 -0.00000 -0.00000 -0.00000 -0.00000 2.03031 A46 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A47 1.93155 0.00000 -0.00000 -0.00000 -0.00000 1.93155 A48 1.94176 -0.00000 -0.00000 -0.00000 -0.00000 1.94176 A49 1.99250 0.00000 -0.00000 0.00000 -0.00000 1.99250 A50 2.19631 0.00000 0.00000 -0.00000 0.00000 2.19631 A51 2.09429 -0.00000 -0.00000 0.00000 -0.00000 2.09429 A52 1.93264 -0.00000 -0.00000 0.00000 -0.00000 1.93264 A53 2.10343 0.00000 0.00000 -0.00000 0.00000 2.10343 A54 2.24705 0.00000 0.00000 0.00000 0.00000 2.24705 A55 1.99621 -0.00000 0.00000 -0.00000 0.00000 1.99622 A56 2.07704 -0.00000 0.00000 -0.00000 -0.00000 2.07704 A57 2.20988 0.00000 -0.00000 0.00000 -0.00000 2.20988 A58 2.11982 0.00000 -0.00000 0.00000 -0.00000 2.11982 A59 2.08709 -0.00000 -0.00000 0.00000 0.00000 2.08709 A60 2.07627 -0.00000 0.00000 -0.00000 0.00000 2.07627 A61 2.10805 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0.00000 3.13651 D3 -0.00978 -0.00000 -0.00000 0.00000 -0.00000 -0.00978 D4 3.12066 0.00000 -0.00000 0.00000 -0.00000 3.12066 D5 -0.84428 -0.00000 -0.00000 0.00000 -0.00000 -0.84428 D6 1.69929 -0.00000 -0.00001 0.00000 -0.00000 1.69929 D7 2.92279 0.00000 -0.00001 0.00000 -0.00001 2.92278 D8 -0.00841 -0.00000 -0.00000 0.00000 -0.00000 -0.00841 D9 3.13385 0.00000 -0.00000 -0.00000 -0.00000 3.13385 D10 0.00781 0.00000 0.00000 -0.00000 0.00000 0.00782 D11 -3.12800 -0.00000 0.00000 0.00000 0.00000 -3.12800 D12 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D13 3.12076 0.00000 -0.00000 -0.00000 -0.00000 3.12076 D14 0.00545 -0.00000 0.00000 -0.00000 0.00000 0.00545 D15 -3.13680 -0.00000 -0.00000 0.00000 -0.00000 -3.13680 D16 -0.00509 -0.00000 -0.00000 0.00000 -0.00000 -0.00509 D17 3.13099 -0.00000 -0.00000 -0.00000 -0.00000 3.13099 D18 -3.12316 -0.00000 -0.00000 0.00000 0.00000 -3.12316 D19 0.01292 -0.00000 0.00000 0.00000 0.00000 0.01292 D20 -0.84889 -0.00000 0.00000 -0.00000 0.00000 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1.56342 D39 -0.03816 -0.00000 -0.00000 -0.00000 -0.00000 -0.03816 D40 -2.58610 0.00000 -0.00000 0.00000 -0.00000 -2.58610 D41 2.45221 -0.00000 -0.00001 -0.00000 -0.00001 2.45221 D42 -0.09573 0.00000 -0.00000 0.00000 -0.00000 -0.09573 D43 0.07595 -0.00000 0.00000 0.00000 0.00000 0.07595 D44 2.66617 -0.00000 0.00000 -0.00000 0.00000 2.66617 D45 -2.38828 0.00000 0.00000 0.00000 0.00000 -2.38828 D46 0.20195 -0.00000 -0.00000 -0.00000 -0.00000 0.20195 D47 -2.91368 0.00000 0.00000 0.00000 0.00000 -2.91367 D48 0.24498 0.00000 0.00000 0.00000 0.00000 0.24498 D49 -0.29316 0.00000 0.00000 0.00000 0.00000 -0.29316 D50 2.86550 -0.00000 -0.00000 0.00000 -0.00000 2.86550 D51 2.25700 0.00000 0.00000 0.00000 0.00000 2.25701 D52 -0.86753 0.00000 0.00000 0.00000 0.00000 -0.86753 D53 0.09158 -0.00000 -0.00000 -0.00000 -0.00001 0.09157 D54 3.10549 -0.00000 -0.00000 -0.00000 -0.00000 3.10549 D55 -2.48192 -0.00000 -0.00000 -0.00000 -0.00000 -2.48193 D56 0.53199 -0.00000 0.00000 -0.00000 -0.00000 0.53199 D57 1.25762 -0.00000 -0.00000 -0.00000 -0.00001 1.25761 D58 -2.01166 -0.00000 -0.00000 -0.00000 -0.00001 -2.01166 D59 -0.21402 -0.00000 -0.00000 -0.00000 -0.00000 -0.21402 D60 -2.55878 -0.00000 -0.00000 -0.00000 -0.00000 -2.55878 D61 2.28536 -0.00000 0.00000 0.00000 0.00000 2.28536 D62 -0.05941 -0.00000 0.00000 0.00000 0.00000 -0.05940 D63 3.13514 -0.00000 -0.00000 -0.00000 -0.00000 3.13514 D64 -0.20060 -0.00000 -0.00000 -0.00000 -0.00000 -0.20060 D65 -0.02372 -0.00000 -0.00000 0.00000 0.00000 -0.02372 D66 2.92372 0.00000 -0.00000 0.00000 0.00000 2.92372 D67 -2.82753 0.00000 0.00000 -0.00000 0.00000 -2.82753 D68 0.50822 0.00000 0.00000 -0.00000 0.00000 0.50822 D69 0.50432 0.00000 0.00000 -0.00000 0.00000 0.50432 D70 -2.44312 0.00000 0.00000 -0.00000 0.00000 -2.44311 D71 -0.26954 0.00000 -0.00000 0.00000 -0.00000 -0.26954 D72 2.66466 0.00000 -0.00000 0.00000 -0.00000 2.66466 D73 2.75024 -0.00000 0.00000 0.00000 0.00000 2.75024 D74 -0.25929 -0.00000 -0.00000 0.00000 0.00000 -0.25929 D75 -0.08365 -0.00000 -0.00003 0.00000 -0.00002 -0.08367 D76 3.04326 -0.00000 -0.00002 -0.00000 -0.00002 3.04324 D77 1.24517 -0.00000 -0.00002 0.00000 -0.00002 1.24515 D78 -1.91111 -0.00000 -0.00002 0.00000 -0.00002 -1.91113 D79 -2.69727 -0.00000 -0.00002 0.00000 -0.00002 -2.69729 D80 0.42963 -0.00000 -0.00002 0.00000 -0.00002 0.42961 D81 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D82 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D83 -3.12008 -0.00000 0.00000 0.00000 0.00000 -3.12008 D84 0.01057 0.00000 -0.00000 0.00000 -0.00000 0.01057 D85 -2.95256 0.00000 0.00001 -0.00000 0.00001 -2.95255 D86 0.18976 -0.00000 0.00001 -0.00000 0.00001 0.18977 D87 0.20043 -0.00000 0.00001 -0.00000 0.00001 0.20044 D88 -2.94044 -0.00000 0.00001 -0.00000 0.00001 -2.94043 D89 -3.13180 -0.00000 0.00000 -0.00000 0.00000 -3.13180 D90 0.02286 -0.00000 0.00000 -0.00000 0.00000 0.02286 D91 0.00907 -0.00000 0.00000 -0.00000 -0.00000 0.00907 D92 -3.11946 0.00000 0.00000 0.00000 0.00000 -3.11946 D93 3.13372 0.00000 -0.00000 0.00000 -0.00000 3.13372 D94 -0.00710 0.00000 -0.00000 0.00000 -0.00000 -0.00710 D95 -0.00717 0.00000 -0.00000 -0.00000 -0.00000 -0.00717 D96 3.13519 -0.00000 0.00000 0.00000 0.00000 3.13519 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12396 -0.00000 -0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 -0.00000 0.00000 -0.00000 -0.01127 D101 -0.00155 0.00000 -0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 0.00000 -0.00000 0.00000 -0.00000 -3.13956 D103 3.13370 -0.00000 -0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 0.00000 -0.00000 0.00000 -0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 0.00000 -0.00000 0.00000 -0.00000 -3.13986 D107 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 0.00000 -0.00000 0.00000 -0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00191 0.00000 0.00000 -0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.337491D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675946 5.266862 7.282235 2 9 0 -1.112107 8.030620 3.892198 3 9 0 3.895931 9.709998 3.958767 4 8 0 3.114745 5.646232 4.846706 5 1 0 3.306539 5.419900 3.914988 6 7 0 5.274107 7.430739 0.934997 7 7 0 4.410500 6.014521 2.459430 8 7 0 4.980442 7.078950 3.073791 9 7 0 2.050511 7.512679 8.466841 10 7 0 -0.484143 9.387371 15.401924 11 6 0 4.610243 6.276182 1.179768 12 6 0 5.484046 7.909613 2.148435 13 6 0 4.949454 7.185146 4.522146 14 6 0 3.544677 6.939807 5.041685 15 6 0 2.434311 8.036713 4.932847 16 6 0 1.071789 7.565208 4.585909 17 6 0 0.122050 8.444064 4.215668 18 6 0 0.362448 9.864355 4.399286 19 6 0 1.650035 10.255208 4.347602 20 6 0 2.671532 9.404775 4.441686 21 6 0 3.085493 7.562559 6.293820 22 6 0 2.306300 6.890295 7.353248 23 6 0 1.026387 5.483215 8.854801 24 6 0 1.324873 6.728196 9.334690 25 6 0 0.937750 7.281967 10.646723 26 6 0 0.400414 6.469920 11.652753 27 6 0 0.030992 7.006641 12.875487 28 6 0 0.201123 8.375247 13.112437 29 6 0 0.743904 9.195428 12.117795 30 6 0 1.107987 8.648380 10.897402 31 6 0 -0.177900 8.935544 14.378863 32 1 0 4.264343 5.609173 0.403784 33 1 0 5.980245 8.834816 2.399911 34 1 0 0.846360 6.508849 4.649415 35 1 0 -0.458755 10.489150 4.744704 36 1 0 3.720702 8.340012 6.705881 37 1 0 0.459366 4.694683 9.327254 38 1 0 0.277620 5.404637 11.490613 39 1 0 -0.382998 6.371201 13.650067 40 1 0 0.876358 10.255205 12.304016 41 1 0 1.529262 9.276674 10.121815 42 1 0 5.323221 8.167798 4.797224 43 1 0 5.598898 6.417465 4.951387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186901 0.000000 3 F 5.976222 5.282535 0.000000 4 O 2.854096 4.945974 4.232361 0.000000 5 H 3.744410 5.132330 4.330617 0.977809 0.000000 6 N 7.610293 7.063188 4.029587 4.811317 4.098188 7 N 5.594303 6.051170 4.021111 2.741113 1.921185 8 N 5.649279 6.220500 2.980228 2.945630 2.502401 9 N 2.566571 5.585496 5.343830 4.209703 5.164950 10 N 9.358095 11.606416 12.257038 11.762685 12.730271 11 C 6.846088 6.571196 4.474837 4.009960 3.148696 12 C 6.916766 6.823825 3.006792 4.244661 3.749789 13 C 4.691882 6.152575 2.793239 2.416558 2.486746 14 C 3.363178 4.919027 2.995004 1.377024 1.906902 15 C 3.710366 3.695953 2.425911 2.486927 2.940158 16 C 3.594102 2.338214 3.601278 2.814987 3.169635 17 C 4.681136 1.341161 3.988829 4.145153 4.401926 18 C 5.583334 2.407080 3.564180 5.056470 5.353074 19 C 5.787601 3.575697 2.343607 4.861804 5.129460 20 C 5.116858 4.062777 1.351119 3.806196 4.069383 21 C 2.869497 4.858674 3.274259 2.401521 3.209158 22 C 1.742964 4.996470 4.690431 2.912735 3.870939 23 C 1.715139 5.974099 7.076096 4.522460 5.441035 24 C 2.543879 6.103761 6.663485 4.951393 5.917078 25 C 3.990660 7.098309 7.705512 6.407428 7.375278 26 C 4.709115 8.059139 9.050645 7.373489 8.331934 27 C 6.084174 9.113434 10.087308 8.707558 9.671479 28 C 6.769669 9.319664 9.961066 9.179271 10.147451 29 C 6.299602 8.512461 8.761837 8.431276 9.386574 30 C 4.982638 7.374505 7.552769 7.046340 8.000677 31 C 8.201104 10.567013 11.214913 10.607691 11.575567 32 H 7.357313 6.851179 5.439705 4.589390 3.644415 33 H 7.422558 7.292126 2.745968 4.936088 4.594107 34 H 3.026959 2.593213 4.474845 2.434872 2.788848 35 H 6.186137 2.682909 4.493112 6.019481 6.368921 36 H 3.735969 5.600765 3.074769 3.328689 4.060502 37 H 2.447358 6.567940 8.110735 5.294507 6.158325 38 H 4.436749 8.158616 9.399840 7.228357 8.158718 39 H 6.782927 9.924781 11.107569 9.500471 10.454158 40 H 7.123285 8.925326 8.891471 9.047899 9.983073 41 H 4.915620 6.880233 6.616045 6.597017 7.520513 42 H 5.281413 6.500102 2.262421 3.352329 3.520837 43 H 4.705985 6.982960 3.837468 2.603224 2.706321 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193104 6.625935 6.152854 0.000000 10 N 15.693241 14.242254 13.681132 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821930 15.424072 12 C 1.321297 2.200134 1.341604 7.202012 14.610203 13 C 3.610174 2.432207 1.452574 4.906299 12.358937 14 C 4.482948 2.876429 2.439957 3.780531 11.382290 15 C 4.941098 3.756644 3.294872 3.593192 10.951859 16 C 5.568367 4.251297 4.219066 4.002785 11.078239 17 C 6.191391 5.232385 5.174108 4.760138 11.242313 18 C 6.484457 5.913627 5.553493 4.992488 11.045464 19 C 5.723408 5.400813 4.775230 4.964874 11.291850 20 C 4.792398 4.295017 3.551291 4.490832 11.405499 21 C 5.790025 4.342189 3.767399 2.407426 9.951372 22 C 7.091819 5.398526 5.049790 1.301108 8.877114 23 C 9.195612 7.255018 7.183384 2.306094 7.771033 24 C 9.308322 7.569651 7.258448 1.376635 6.866956 25 C 10.636905 8.983216 8.586843 2.458322 5.391330 26 C 11.812974 10.040188 9.744033 3.736335 4.832209 27 C 13.047812 11.342779 10.980689 4.875519 3.509434 28 C 13.225630 11.695231 11.193600 5.074033 2.595330 29 C 12.193926 10.809538 10.208905 4.227095 3.511473 30 C 10.866864 9.436270 8.869494 2.843554 4.834429 31 C 14.585141 13.101857 12.564238 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575388 16.179218 33 H 2.148496 3.228266 2.129973 7.348367 14.530863 34 H 5.852498 4.212302 4.460745 4.126790 11.210378 35 H 7.532161 6.996743 6.633722 5.386102 10.714051 36 H 6.045076 4.890407 4.045900 2.564176 9.715906 37 H 10.054736 8.032462 8.076550 3.348605 7.733896 38 H 11.852889 9.950624 9.785844 4.090254 5.633898 39 H 13.957022 12.179294 11.879605 5.838730 3.489486 40 H 12.512889 11.286693 10.589106 4.860452 3.493012 41 H 10.091033 8.812225 8.149557 2.474331 5.652045 42 H 3.932233 3.306802 2.067198 4.960434 12.152058 43 H 4.154948 2.790072 2.084566 5.113606 12.451404 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615601 1.517732 0.000000 15 C 4.681853 4.131584 2.686965 1.564595 0.000000 16 C 5.077799 5.052515 3.896767 2.591144 1.482953 17 C 5.836119 5.771490 4.998263 3.828768 2.454961 18 C 6.425266 5.926054 5.313556 4.369466 2.813820 19 C 5.884781 5.003778 4.510201 3.881147 2.424731 20 C 4.918008 3.924888 3.181534 2.682993 1.472789 21 C 5.489367 4.801845 2.599157 1.471908 1.581489 22 C 6.617940 6.182811 3.884370 2.622851 2.681231 23 C 8.507582 8.410320 6.087604 4.796176 4.887160 24 C 8.803449 8.386699 6.042099 4.837582 4.724330 25 C 10.204021 9.658346 7.322130 6.191090 5.954638 26 C 11.289093 10.874194 8.488278 7.335762 7.193658 27 C 12.581452 12.067344 9.695433 8.585971 8.361968 28 C 12.893215 12.179303 9.887167 8.853071 8.485718 29 C 11.962901 11.113523 8.911889 7.937474 7.471518 30 C 10.598374 9.810204 7.585632 6.568570 6.140781 31 C 14.290368 13.516417 11.247600 10.248094 9.841685 32 H 1.080138 3.134247 4.462508 4.878384 5.454757 33 H 3.148375 1.079562 2.878858 4.062268 4.430167 34 H 5.124393 5.452080 4.160404 2.760528 2.221777 35 H 7.493504 6.979363 6.341506 5.358497 3.797325 36 H 5.965619 4.905603 2.759030 2.181997 2.211434 37 H 9.279679 9.333736 7.032237 5.738103 5.863479 38 H 11.218054 10.984446 8.576466 7.390472 7.388060 39 H 13.433162 13.002940 10.602664 9.479145 9.311342 40 H 12.390456 11.395982 9.304454 8.417437 7.853856 41 H 9.922479 9.004663 6.886834 5.943952 5.411285 42 H 4.143975 2.666197 1.086726 2.175073 2.895060 43 H 3.901603 3.177457 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640449 3.725286 4.037635 3.619207 2.644906 22 C 3.104462 4.126688 4.620550 4.559301 3.864350 23 C 4.749757 5.577276 6.283854 6.593610 6.128681 24 C 4.828619 5.531308 5.926210 6.116910 5.737513 25 C 6.068909 6.585917 6.784553 7.001888 6.783421 26 C 7.182666 7.699673 8.008522 8.321970 8.109923 27 C 8.373312 8.778777 8.951110 9.268188 9.157101 28 C 8.609059 8.897386 8.840953 9.080524 9.074402 29 C 7.713264 7.962089 7.756826 7.894308 7.917211 30 C 6.403868 6.757173 6.652814 6.765766 6.685289 31 C 9.967020 10.179491 10.037261 10.281490 10.348282 32 H 5.613256 6.302830 7.021068 6.631285 5.766133 33 H 5.521180 6.145576 6.051206 4.955979 3.929539 34 H 1.082010 2.111355 3.399435 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377474 4.349928 3.676563 2.713128 37 H 5.576318 6.348224 7.142813 7.558708 7.137747 38 H 7.278303 7.885882 8.377541 8.742663 8.450994 39 H 9.257484 9.672627 9.916389 10.283705 10.164990 40 H 8.175784 8.322895 7.931054 7.993941 8.109385 41 H 5.812456 6.128299 5.869766 5.857785 5.795262 42 H 4.299121 5.240869 5.257939 4.248733 2.947537 43 H 4.684613 5.885936 6.293352 5.539526 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092756 4.721744 3.032155 2.508934 1.400089 27 C 7.277181 5.973750 4.413338 3.780066 2.421859 28 C 7.448059 6.309129 5.212713 4.271646 2.796001 29 C 6.485984 5.518663 4.950501 3.764364 2.421356 30 C 5.126647 4.133746 3.767911 2.485200 1.399609 31 C 8.826253 7.727455 6.624511 5.707398 4.231768 32 H 6.316480 7.332820 9.050962 9.468568 10.898727 33 H 5.016049 6.466419 8.799974 8.614029 9.790199 34 H 2.971210 3.096391 4.332391 4.714752 6.047625 35 H 4.850400 5.234671 6.645143 6.196295 6.860763 36 H 1.085227 2.126333 4.476436 3.904943 4.939080 37 H 4.931834 3.482611 1.080050 2.210053 2.943449 38 H 6.288675 4.841540 2.741227 2.737983 2.161548 39 H 8.219741 6.866711 5.076363 4.654755 3.404988 40 H 6.946444 6.154467 5.889947 4.632262 3.404487 41 H 4.473655 3.736784 4.030948 2.675085 2.145756 42 H 2.759264 4.155368 6.491048 6.216739 7.364353 43 H 3.070924 4.102890 6.084187 6.130024 7.410164 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925189 13.244529 13.626106 12.746481 11.371693 33 H 11.060847 12.184971 12.180626 11.044753 9.796990 34 H 7.017630 8.281357 8.690369 7.937563 6.609341 35 H 8.038254 8.858744 8.655806 7.581726 6.610507 36 H 6.244445 7.311352 7.309762 6.235533 4.948759 37 H 2.926241 4.256596 5.285911 5.303282 4.303232 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405000 3.871143 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609013 9.726989 9.768402 8.695799 7.430433 43 H 8.481468 9.702581 9.978558 9.090954 7.778198 31 32 33 34 35 31 C 0.000000 32 H 15.036658 0.000000 33 H 13.469528 4.163366 0.000000 34 H 10.079688 5.524257 6.068540 0.000000 35 H 9.762663 8.060112 7.049510 4.189892 0.000000 36 H 8.627189 6.889808 4.887918 3.980459 5.092432 37 H 6.626444 9.743842 9.777980 5.032210 7.444364 38 H 4.584407 11.783614 11.266184 6.953038 8.479493 39 H 2.673774 14.058538 13.157745 9.085263 9.811663 40 H 2.675435 13.216640 11.232028 8.522265 7.679873 41 H 4.599264 10.741105 8.923804 6.170443 5.859661 42 H 11.075178 5.193274 2.573655 4.776635 6.230784 43 H 11.339728 4.807812 3.535398 4.762999 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549444 0.000000 38 H 6.585202 2.284116 0.000000 39 H 8.302908 4.712431 2.456401 0.000000 40 H 6.564858 6.320949 4.954605 4.299223 0.000000 41 H 4.165134 4.771860 4.293353 4.954501 2.479074 42 H 2.498139 7.499386 8.825792 10.684640 8.971276 43 H 3.209682 6.966419 8.491366 10.557095 9.544202 41 42 43 41 H 0.000000 42 H 6.631365 0.000000 43 H 7.174283 1.778603 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): 0.3240874 0.0641934 0.0618320 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 2862.2131390645 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 = 2862.1790468498 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000024 0.000020 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000019 0.000010 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 626. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1219 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3331 1227. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001139 -0.000000366 0.000000105 2 9 -0.000000120 -0.000001749 0.000000098 3 9 -0.000001003 0.000000799 -0.000000185 4 8 0.000000958 0.000000423 0.000000065 5 1 0.000001068 0.000000459 0.000000061 6 7 -0.000000020 0.000001474 -0.000000195 7 7 0.000000892 0.000001089 0.000000050 8 7 0.000000164 0.000001271 -0.000000035 9 7 0.000000023 0.000000023 0.000000146 10 7 -0.000000846 -0.000001032 -0.000000082 11 6 0.000000537 0.000000892 0.000000104 12 6 -0.000000212 0.000001459 0.000000171 13 6 0.000000172 0.000001326 -0.000000113 14 6 0.000000387 0.000000665 -0.000000016 15 6 -0.000000055 -0.000000116 -0.000000012 16 6 -0.000000079 -0.000000660 -0.000000044 17 6 -0.000000716 -0.000001043 -0.000000101 18 6 -0.000001057 -0.000000951 0.000000017 19 6 -0.000001542 -0.000000449 -0.000000065 20 6 -0.000001113 0.000000325 -0.000000100 21 6 -0.000000001 0.000000461 -0.000000079 22 6 0.000000356 0.000000080 0.000000103 23 6 0.000001141 -0.000000480 0.000000081 24 6 0.000000477 -0.000000325 -0.000000037 25 6 0.000000207 -0.000000495 0.000000019 26 6 0.000000610 -0.000000725 0.000000033 27 6 0.000000299 -0.000000912 -0.000000001 28 6 -0.000000345 -0.000000771 -0.000000029 29 6 -0.000000699 -0.000000503 -0.000000051 30 6 -0.000000442 -0.000000422 -0.000000045 31 6 -0.000000617 -0.000000886 0.000000113 32 1 0.000000941 0.000000824 0.000000013 33 1 -0.000000686 0.000001813 -0.000000102 34 1 0.000000523 -0.000000843 0.000000049 35 1 -0.000001463 -0.000001478 -0.000000047 36 1 -0.000000394 0.000000869 -0.000000021 37 1 0.000001534 -0.000000767 0.000000115 38 1 0.000001119 -0.000000774 0.000000087 39 1 0.000000628 -0.000001041 0.000000061 40 1 -0.000001252 -0.000000456 -0.000000061 41 1 -0.000000765 -0.000000221 -0.000000031 42 1 -0.000000317 0.000001524 -0.000000035 43 1 0.000000568 0.000001686 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001813 RMS 0.000000700 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 0.000000091 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 76 170 DE= -3.41D-11 DEPred=-4.34D-11 R= 7.86D-01 Trust test= 7.86D-01 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00251 0.00325 0.00481 0.00860 0.01089 Eigenvalues --- 0.01342 0.01571 0.01666 0.01736 0.01820 Eigenvalues --- 0.01953 0.01981 0.02000 0.02046 0.02107 Eigenvalues --- 0.02139 0.02155 0.02173 0.02202 0.02208 Eigenvalues --- 0.02220 0.02239 0.02269 0.02338 0.02383 Eigenvalues --- 0.02501 0.02558 0.02600 0.02623 0.03065 Eigenvalues --- 0.03169 0.03895 0.04868 0.05540 0.05571 Eigenvalues --- 0.05802 0.06075 0.06543 0.07044 0.07516 Eigenvalues --- 0.07640 0.08093 0.09274 0.11188 0.12369 Eigenvalues --- 0.13293 0.15099 0.15780 0.15852 0.15910 Eigenvalues --- 0.15992 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16608 0.17419 0.19460 0.20533 0.21265 Eigenvalues --- 0.22005 0.22591 0.22871 0.23095 0.23858 Eigenvalues --- 0.24081 0.24527 0.24879 0.25004 0.25144 Eigenvalues --- 0.25903 0.26013 0.26396 0.26951 0.28133 Eigenvalues --- 0.29601 0.30010 0.31154 0.31339 0.32807 Eigenvalues --- 0.33274 0.33561 0.34404 0.34779 0.34961 Eigenvalues --- 0.35104 0.35233 0.35303 0.35413 0.35422 Eigenvalues --- 0.35476 0.35518 0.35700 0.35857 0.36033 Eigenvalues --- 0.36169 0.36495 0.37034 0.40638 0.42437 Eigenvalues --- 0.42550 0.43710 0.44747 0.45859 0.46599 Eigenvalues --- 0.47301 0.47949 0.48245 0.49954 0.50347 Eigenvalues --- 0.51006 0.52124 0.52747 0.53003 0.54270 Eigenvalues --- 0.55355 0.57289 0.57996 0.58801 0.60847 Eigenvalues --- 0.64514 0.68402 1.28543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.85668367D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61292 0.38708 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29372 R2 3.24114 -0.00000 -0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 -0.00000 0.00000 -0.00000 1.84779 R6 2.60220 0.00000 -0.00000 0.00000 0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 0.00000 -0.00000 0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 -0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 -0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 -0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.95666 0.00000 -0.00000 -0.00000 -0.00000 2.95666 R22 2.78150 0.00000 -0.00000 0.00000 0.00000 2.78150 R23 2.80238 0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 0.00000 -0.00000 0.00000 0.00000 2.78317 R25 2.98858 -0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 0.00000 -0.00000 0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 -0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54469 -0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 -0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00907 D92 -3.11946 -0.00000 -0.00000 -0.00000 -0.00000 -3.11946 D93 3.13372 -0.00000 0.00000 -0.00000 -0.00000 3.13372 D94 -0.00710 -0.00000 0.00000 -0.00000 -0.00000 -0.00710 D95 -0.00717 0.00000 0.00000 0.00000 0.00000 -0.00717 D96 3.13519 -0.00000 -0.00000 0.00000 0.00000 3.13519 D97 -0.00477 -0.00000 -0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 -0.00000 -0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D100 -0.01127 0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13370 0.00000 0.00000 0.00000 0.00000 3.13371 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 -0.00000 -0.00000 -0.00000 0.00191 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 0.000013 0.000004 NO Predicted change in Energy=-2.417162D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675945 5.266863 7.282232 2 9 0 -1.112112 8.030610 3.892208 3 9 0 3.895920 9.710000 3.958759 4 8 0 3.114751 5.646232 4.846706 5 1 0 3.306547 5.419898 3.914989 6 7 0 5.274109 7.430740 0.934997 7 7 0 4.410508 6.014521 2.459431 8 7 0 4.980444 7.078954 3.073790 9 7 0 2.050514 7.512679 8.466841 10 7 0 -0.484142 9.387374 15.401922 11 6 0 4.610251 6.276180 1.179769 12 6 0 5.484045 7.909617 2.148434 13 6 0 4.949455 7.185152 4.522146 14 6 0 3.544678 6.939809 5.041683 15 6 0 2.434309 8.036710 4.932844 16 6 0 1.071788 7.565201 4.585909 17 6 0 0.122045 8.444057 4.215675 18 6 0 0.362439 9.864348 4.399296 19 6 0 1.650025 10.255204 4.347607 20 6 0 2.671524 9.404774 4.441683 21 6 0 3.085492 7.562561 6.293818 22 6 0 2.306302 6.890295 7.353247 23 6 0 1.026387 5.483215 8.854799 24 6 0 1.324875 6.728196 9.334689 25 6 0 0.937751 7.281968 10.646722 26 6 0 0.400395 6.469925 11.652745 27 6 0 0.030973 7.006646 12.875478 28 6 0 0.201125 8.375249 13.112436 29 6 0 0.743927 9.195426 12.117801 30 6 0 1.108008 8.648377 10.897409 31 6 0 -0.177898 8.935547 14.378862 32 1 0 4.264355 5.609168 0.403786 33 1 0 5.980240 8.834823 2.399908 34 1 0 0.846362 6.508841 4.649412 35 1 0 -0.458764 10.489139 4.744719 36 1 0 3.720697 8.340017 6.705879 37 1 0 0.459365 4.694683 9.327251 38 1 0 0.277583 5.404645 11.490599 39 1 0 -0.383033 6.371210 13.650053 40 1 0 0.876396 10.255199 12.304028 41 1 0 1.529299 9.276667 10.121827 42 1 0 5.323218 8.167805 4.797222 43 1 0 5.598901 6.417473 4.951387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186890 0.000000 3 F 5.976222 5.282534 0.000000 4 O 2.854097 4.945978 4.232362 0.000000 5 H 3.744410 5.132338 4.330619 0.977809 0.000000 6 N 7.610292 7.063198 4.029587 4.811317 4.098188 7 N 5.594304 6.051182 4.021113 2.741114 1.921186 8 N 5.649280 6.220507 2.980230 2.945630 2.502402 9 N 2.566571 5.585492 5.343833 4.209703 5.164950 10 N 9.358095 11.606407 12.257039 11.762685 12.730272 11 C 6.846088 6.571209 4.474838 4.009961 3.148697 12 C 6.916767 6.823832 3.006793 4.244661 3.749789 13 C 4.691884 6.152578 2.793242 2.416558 2.486746 14 C 3.363178 4.919028 2.995005 1.377024 1.906902 15 C 3.710363 3.695953 2.425912 2.486927 2.940159 16 C 3.594096 2.338214 3.601278 2.814988 3.169639 17 C 4.681126 1.341161 3.988829 4.145155 4.401932 18 C 5.583322 2.407080 3.564180 5.056471 5.353080 19 C 5.787594 3.575697 2.343607 4.861805 5.129465 20 C 5.116855 4.062777 1.351119 3.806196 4.069386 21 C 2.869497 4.858671 3.274262 2.401521 3.209158 22 C 1.742964 4.996465 4.690434 2.912735 3.870939 23 C 1.715139 5.974086 7.076096 4.522460 5.441035 24 C 2.543880 6.103752 6.663487 4.951393 5.917078 25 C 3.990660 7.098300 7.705515 6.407428 7.375278 26 C 4.709115 8.059116 9.050647 7.373490 8.331935 27 C 6.084175 9.113413 10.087310 8.707559 9.671480 28 C 6.769669 9.319655 9.961067 9.179271 10.147451 29 C 6.299602 8.512465 8.761839 8.431275 9.386573 30 C 4.982639 7.374511 7.552771 7.046338 8.000677 31 C 8.201105 10.567004 11.214915 10.607691 11.575568 32 H 7.357313 6.851195 5.439706 4.589391 3.644416 33 H 7.422559 7.292131 2.745968 4.936088 4.594107 34 H 3.026956 2.593214 4.474844 2.434873 2.788851 35 H 6.186123 2.682909 4.493112 6.019481 6.368926 36 H 3.735970 5.600761 3.074772 3.328689 4.060503 37 H 2.447358 6.567925 8.110735 5.294506 6.158325 38 H 4.436750 8.158583 9.399843 7.228360 8.158720 39 H 6.782928 9.924752 11.107571 9.500473 10.454160 40 H 7.123286 8.925339 8.891472 9.047897 9.983073 41 H 4.915620 6.880251 6.616047 6.597015 7.520512 42 H 5.281415 6.500104 2.262425 3.352329 3.520837 43 H 4.705988 6.982963 3.837472 2.603224 2.706319 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193105 6.625936 6.152853 0.000000 10 N 15.693241 14.242254 13.681131 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821931 15.424072 12 C 1.321297 2.200134 1.341604 7.202012 14.610201 13 C 3.610174 2.432207 1.452574 4.906297 12.358936 14 C 4.482948 2.876429 2.439957 3.780531 11.382289 15 C 4.941098 3.756645 3.294872 3.593194 10.951861 16 C 5.568370 4.251302 4.219068 4.002787 11.078239 17 C 6.191399 5.232394 5.174114 4.760134 11.242306 18 C 6.484467 5.913637 5.553499 4.992481 11.045451 19 C 5.723416 5.400821 4.775235 4.964869 11.291841 20 C 4.792401 4.295021 3.551293 4.490833 11.405497 21 C 5.790025 4.342190 3.767399 2.407426 9.951371 22 C 7.091819 5.398527 5.049789 1.301108 8.877114 23 C 9.195611 7.255018 7.183384 2.306094 7.771034 24 C 9.308322 7.569652 7.258448 1.376635 6.866956 25 C 10.636905 8.983217 8.586843 2.458322 5.391331 26 C 11.812975 10.040190 9.744036 3.736337 4.832209 27 C 13.047813 11.342781 10.980691 4.875520 3.509434 28 C 13.225630 11.695231 11.193599 5.074033 2.595330 29 C 12.193924 10.809537 10.208901 4.227093 3.511473 30 C 10.866862 9.436269 8.869490 2.843552 4.834429 31 C 14.585141 13.101858 12.564238 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575389 16.179220 33 H 2.148496 3.228266 2.129973 7.348366 14.530860 34 H 5.852498 4.212304 4.460745 4.126795 11.210382 35 H 7.532172 6.996753 6.633728 5.386091 10.714033 36 H 6.045077 4.890408 4.045900 2.564175 9.715905 37 H 10.054735 8.032462 8.076551 3.348605 7.733898 38 H 11.852893 9.950628 9.785851 4.090256 5.633898 39 H 13.957024 12.179297 11.879609 5.838731 3.489487 40 H 12.512886 11.286690 10.589099 4.860450 3.493012 41 H 10.091030 8.812222 8.149550 2.474327 5.652045 42 H 3.932234 3.306802 2.067198 4.960432 12.152055 43 H 4.154948 2.790071 2.084566 5.113604 12.451402 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060817 3.615601 1.517732 0.000000 15 C 4.681854 4.131583 2.686965 1.564595 0.000000 16 C 5.077803 5.052517 3.896769 2.591145 1.482953 17 C 5.836129 5.771496 4.998265 3.828769 2.454961 18 C 6.425278 5.926061 5.313558 4.369466 2.813819 19 C 5.884791 5.003784 4.510202 3.881146 2.424731 20 C 4.918012 3.924890 3.181535 2.682993 1.472790 21 C 5.489368 4.801845 2.599157 1.471908 1.581489 22 C 6.617941 6.182811 3.884370 2.622852 2.681231 23 C 8.507582 8.410320 6.087605 4.796176 4.887158 24 C 8.803450 8.386699 6.042099 4.837582 4.724330 25 C 10.204022 9.658345 7.322129 6.191090 5.954639 26 C 11.289094 10.874197 8.488283 7.335765 7.193657 27 C 12.581454 12.067346 9.695437 8.585973 8.361967 28 C 12.893215 12.179302 9.887166 8.853071 8.485720 29 C 11.962901 11.113520 8.911883 7.937472 7.471521 30 C 10.598374 9.810200 7.585626 6.568568 6.140785 31 C 14.290369 13.516416 11.247599 10.248094 9.841686 32 H 1.080138 3.134247 4.462508 4.878384 5.454758 33 H 3.148375 1.079563 2.878858 4.062267 4.430166 34 H 5.124394 5.452080 4.160405 2.760529 2.221777 35 H 7.493517 6.979370 6.341506 5.358495 3.797324 36 H 5.965619 4.905603 2.759030 2.181997 2.211434 37 H 9.279679 9.333736 7.032238 5.738104 5.863477 38 H 11.218056 10.984452 8.576475 7.390476 7.388057 39 H 13.433164 13.002944 10.602670 9.479148 9.311339 40 H 12.390456 11.395977 9.304444 8.417433 7.853861 41 H 9.922478 9.004656 6.886823 5.943947 5.411292 42 H 4.143976 2.666197 1.086726 2.175073 2.895060 43 H 3.901602 3.177457 1.093325 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640449 3.725284 4.037630 3.619204 2.644906 22 C 3.104462 4.126683 4.620543 4.559296 3.864349 23 C 4.749753 5.577266 6.283841 6.593601 6.128678 24 C 4.828618 5.531301 5.926199 6.116902 5.737512 25 C 6.068908 6.585909 6.784541 7.001879 6.783420 26 C 7.182658 7.699655 8.008500 8.321956 8.109919 27 C 8.373306 8.778761 8.951089 9.268174 9.157097 28 C 8.609059 8.897379 8.840941 9.080515 9.074400 29 C 7.713270 7.962091 7.756824 7.894306 7.917212 30 C 6.403875 6.757177 6.652814 6.765765 6.685291 31 C 9.967020 10.179484 10.037249 10.281482 10.348280 32 H 5.613261 6.302842 7.021082 6.631296 5.766138 33 H 5.521181 6.145580 6.051211 4.955984 3.929540 34 H 1.082010 2.111355 3.399436 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480134 4.377470 4.349920 3.676557 2.713126 37 H 5.576313 6.348213 7.142799 7.558698 7.137743 38 H 7.278290 7.885857 8.377513 8.742645 8.450988 39 H 9.257474 9.672605 9.916362 10.283688 10.164984 40 H 8.175795 8.322905 7.931059 7.993944 8.109388 41 H 5.812471 6.128314 5.869777 5.857791 5.795267 42 H 4.299122 5.240870 5.257939 4.248734 2.947538 43 H 4.684614 5.885938 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092758 4.721746 3.032155 2.508934 1.400089 27 C 7.277182 5.973751 4.413338 3.780067 2.421860 28 C 7.448059 6.309129 5.212714 4.271647 2.796002 29 C 6.485982 5.518662 4.950502 3.764364 2.421356 30 C 5.126645 4.133745 3.767912 2.485200 1.399609 31 C 8.826253 7.727456 6.624512 5.707399 4.231768 32 H 6.316481 7.332821 9.050963 9.468569 10.898729 33 H 5.016049 6.466418 8.799974 8.614028 9.790198 34 H 2.971212 3.096394 4.332390 4.714755 6.047628 35 H 4.850394 5.234661 6.645126 6.196279 6.860746 36 H 1.085227 2.126333 4.476437 3.904943 4.939079 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288679 4.841543 2.741226 2.737983 2.161548 39 H 8.219743 6.866712 5.076362 4.654756 3.404988 40 H 6.946440 6.154465 5.889949 4.632262 3.404487 41 H 4.473650 3.736782 4.030949 2.675085 2.145756 42 H 2.759264 4.155367 6.491049 6.216738 7.364352 43 H 3.070923 4.102889 6.084188 6.130023 7.410162 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925190 13.244530 13.626108 12.746482 11.371694 33 H 11.060850 12.184973 12.180624 11.044748 9.796985 34 H 7.017626 8.281355 8.690373 7.937573 6.609352 35 H 8.038225 8.858715 8.655788 7.581721 6.610504 36 H 6.244449 7.311355 7.309761 6.235527 4.948753 37 H 2.926240 4.256596 5.285912 5.303284 4.303234 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609018 9.726992 9.768400 8.695792 7.430425 43 H 8.481475 9.702586 9.978556 9.090945 7.778189 31 32 33 34 35 31 C 0.000000 32 H 15.036660 0.000000 33 H 13.469526 4.163366 0.000000 34 H 10.079692 5.524258 6.068539 0.000000 35 H 9.762645 8.060128 7.049515 4.189893 0.000000 36 H 8.627188 6.889809 4.887918 3.980461 5.092422 37 H 6.626446 9.743842 9.777980 5.032208 7.444345 38 H 4.584407 11.783615 11.266191 6.953028 8.479456 39 H 2.673774 14.058538 13.157750 9.085257 9.811628 40 H 2.675435 13.216642 11.232020 8.522279 7.679878 41 H 4.599264 10.741107 8.923795 6.170461 5.859673 42 H 11.075176 5.193274 2.573655 4.776636 6.230783 43 H 11.339725 4.807811 3.535399 4.763000 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585210 2.284111 0.000000 39 H 8.302913 4.712429 2.456400 0.000000 40 H 6.564849 6.320953 4.954605 4.299223 0.000000 41 H 4.165122 4.771863 4.293353 4.954500 2.479074 42 H 2.498139 7.499387 8.825802 10.684646 8.971264 43 H 3.209683 6.966421 8.491380 10.557105 9.544187 41 42 43 41 H 0.000000 42 H 6.631350 0.000000 43 H 7.174266 1.778603 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): 0.3240873 0.0641934 0.0618321 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 2862.2131976172 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 = 2862.1791054025 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000011 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3021. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1219 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3067. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2489 1744. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001277 -0.000000157 0.000000116 2 9 -0.000000337 -0.000001802 -0.000000005 3 9 -0.000001178 0.000000701 -0.000000080 4 8 0.000000984 0.000000398 0.000000046 5 1 0.000001032 0.000000540 0.000000095 6 7 0.000000028 0.000001305 0.000000028 7 7 0.000000667 0.000000942 0.000000065 8 7 0.000000320 0.000001254 -0.000000046 9 7 0.000000049 0.000000055 -0.000000126 10 7 -0.000000831 -0.000001037 0.000000003 11 6 0.000000641 0.000001179 -0.000000065 12 6 -0.000000268 0.000001560 -0.000000178 13 6 0.000000172 0.000001368 0.000000027 14 6 0.000000377 0.000000547 0.000000075 15 6 -0.000000365 0.000000133 0.000000053 16 6 0.000000073 -0.000000679 0.000000036 17 6 -0.000000369 -0.000001193 0.000000029 18 6 -0.000001321 -0.000001020 -0.000000141 19 6 -0.000001314 -0.000000333 -0.000000124 20 6 -0.000000804 0.000000103 0.000000003 21 6 -0.000000091 0.000000521 -0.000000086 22 6 0.000000382 0.000000060 -0.000000007 23 6 0.000001018 -0.000000563 0.000000115 24 6 0.000000494 -0.000000388 0.000000095 25 6 0.000000177 -0.000000506 0.000000033 26 6 0.000000658 -0.000000780 0.000000145 27 6 0.000000419 -0.000000877 0.000000068 28 6 -0.000000342 -0.000000746 0.000000059 29 6 -0.000000837 -0.000000525 -0.000000050 30 6 -0.000000552 -0.000000288 -0.000000021 31 6 -0.000000572 -0.000000951 -0.000000192 32 1 0.000000935 0.000000849 0.000000096 33 1 -0.000000689 0.000001737 -0.000000086 34 1 0.000000529 -0.000000668 0.000000054 35 1 -0.000001521 -0.000001412 -0.000000080 36 1 -0.000000386 0.000000732 -0.000000051 37 1 0.000001523 -0.000000783 0.000000138 38 1 0.000001239 -0.000000793 0.000000127 39 1 0.000000773 -0.000001063 0.000000074 40 1 -0.000001356 -0.000000463 -0.000000126 41 1 -0.000000878 -0.000000196 -0.000000066 42 1 -0.000000326 0.000001536 -0.000000076 43 1 0.000000571 0.000001702 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001802 RMS 0.000000705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000091 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 76 171 DE= -1.32D-11 DEPred=-2.42D-11 R= 5.46D-01 Trust test= 5.46D-01 RLast= 4.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00308 0.00368 0.00494 0.00910 0.01102 Eigenvalues --- 0.01343 0.01571 0.01698 0.01739 0.01821 Eigenvalues --- 0.01952 0.01981 0.01998 0.02046 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02201 0.02208 Eigenvalues --- 0.02216 0.02238 0.02268 0.02348 0.02383 Eigenvalues --- 0.02500 0.02560 0.02598 0.02624 0.03045 Eigenvalues --- 0.03288 0.03927 0.04851 0.05527 0.05771 Eigenvalues --- 0.05815 0.06042 0.06541 0.07078 0.07512 Eigenvalues --- 0.07640 0.08087 0.09274 0.11139 0.12324 Eigenvalues --- 0.13285 0.15066 0.15767 0.15846 0.15911 Eigenvalues --- 0.15994 0.16000 0.16006 0.16021 0.16189 Eigenvalues --- 0.16574 0.17386 0.19360 0.20481 0.21258 Eigenvalues --- 0.22006 0.22593 0.22871 0.23099 0.23858 Eigenvalues --- 0.24085 0.24524 0.24872 0.25003 0.25059 Eigenvalues --- 0.25904 0.26011 0.26242 0.26960 0.28126 Eigenvalues --- 0.29543 0.30009 0.31148 0.31341 0.32823 Eigenvalues --- 0.33251 0.33557 0.34401 0.34762 0.34959 Eigenvalues --- 0.35098 0.35230 0.35301 0.35407 0.35421 Eigenvalues --- 0.35462 0.35517 0.35678 0.35864 0.36032 Eigenvalues --- 0.36147 0.36486 0.36978 0.40630 0.42452 Eigenvalues --- 0.42551 0.43696 0.44718 0.45859 0.46599 Eigenvalues --- 0.47193 0.47942 0.48242 0.49891 0.50364 Eigenvalues --- 0.51011 0.52093 0.52587 0.52946 0.54277 Eigenvalues --- 0.54915 0.57148 0.57935 0.58766 0.60693 Eigenvalues --- 0.64517 0.68303 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.75562147D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.07611306D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 -0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 -0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 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0.00000 0.00000 0.00000 2.09514 A7 2.27901 0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 -0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A12 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 -0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90441 0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 -0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 -0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11733 -0.00000 0.00000 -0.00000 -0.00000 2.11732 A25 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0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 0.00000 -0.00000 -0.00000 -0.01127 D101 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D108 -0.00186 -0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 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 0.000019 0.000004 NO Predicted change in Energy=-2.616455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675947 5.266861 7.282235 2 9 0 -1.112104 8.030625 3.892200 3 9 0 3.895937 9.709996 3.958770 4 8 0 3.114744 5.646231 4.846706 5 1 0 3.306535 5.419900 3.914987 6 7 0 5.274101 7.430741 0.934996 7 7 0 4.410495 6.014522 2.459428 8 7 0 4.980440 7.078948 3.073789 9 7 0 2.050514 7.512678 8.466843 10 7 0 -0.484153 9.387372 15.401920 11 6 0 4.610236 6.276184 1.179766 12 6 0 5.484044 7.909611 2.148434 13 6 0 4.949455 7.185142 4.522145 14 6 0 3.544678 6.939805 5.041685 15 6 0 2.434314 8.036713 4.932849 16 6 0 1.071791 7.565210 4.585911 17 6 0 0.122054 8.444068 4.215670 18 6 0 0.362454 9.864359 4.399288 19 6 0 1.650041 10.255209 4.347604 20 6 0 2.671537 9.404775 4.441688 21 6 0 3.085496 7.562558 6.293821 22 6 0 2.306303 6.890294 7.353249 23 6 0 1.026388 5.483214 8.854802 24 6 0 1.324876 6.728195 9.334691 25 6 0 0.937751 7.281967 10.646723 26 6 0 0.400424 6.469918 11.652757 27 6 0 0.030999 7.006639 12.875489 28 6 0 0.201119 8.375247 13.112435 29 6 0 0.743892 9.195430 12.117791 30 6 0 1.107977 8.648382 10.897399 31 6 0 -0.177907 8.935545 14.378860 32 1 0 4.264333 5.609177 0.403782 33 1 0 5.980244 8.834814 2.399911 34 1 0 0.846360 6.508851 4.649417 35 1 0 -0.458748 10.489154 4.744706 36 1 0 3.720705 8.340010 6.705882 37 1 0 0.459366 4.694683 9.327255 38 1 0 0.277639 5.404634 11.490619 39 1 0 -0.382984 6.371198 13.650072 40 1 0 0.876337 10.255208 12.304008 41 1 0 1.529247 9.276677 10.121809 42 1 0 5.323224 8.167793 4.797223 43 1 0 5.598898 6.417459 4.951383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186903 0.000000 3 F 5.976221 5.282536 0.000000 4 O 2.854095 4.945974 4.232360 0.000000 5 H 3.744409 5.132327 4.330616 0.977809 0.000000 6 N 7.610291 7.063181 4.029585 4.811317 4.098188 7 N 5.594302 6.051166 4.021110 2.741114 1.921186 8 N 5.649279 6.220496 2.980227 2.945630 2.502402 9 N 2.566571 5.585497 5.343829 4.209703 5.164949 10 N 9.358094 11.606410 12.257037 11.762684 12.730270 11 C 6.846087 6.571189 4.474835 4.009960 3.148697 12 C 6.916765 6.823820 3.006790 4.244660 3.749789 13 C 4.691881 6.152574 2.793238 2.416558 2.486747 14 C 3.363177 4.919027 2.995003 1.377024 1.906902 15 C 3.710366 3.695953 2.425911 2.486927 2.940157 16 C 3.594103 2.338214 3.601279 2.814986 3.169633 17 C 4.681138 1.341161 3.988829 4.145153 4.401923 18 C 5.583335 2.407080 3.564181 5.056469 5.353072 19 C 5.787603 3.575697 2.343607 4.861803 5.129459 20 C 5.116859 4.062777 1.351119 3.806196 4.069382 21 C 2.869497 4.858674 3.274258 2.401521 3.209157 22 C 1.742964 4.996471 4.690431 2.912735 3.870938 23 C 1.715139 5.974100 7.076095 4.522459 5.441034 24 C 2.543879 6.103762 6.663484 4.951392 5.917077 25 C 3.990660 7.098309 7.705511 6.407428 7.375277 26 C 4.709115 8.059144 9.050644 7.373488 8.331933 27 C 6.084174 9.113437 10.087307 8.707557 9.671478 28 C 6.769668 9.319660 9.961064 9.179271 10.147450 29 C 6.299601 8.512452 8.761836 8.431276 9.386573 30 C 4.982638 7.374497 7.552768 7.046340 8.000677 31 C 8.201103 10.567008 11.214912 10.607690 11.575566 32 H 7.357312 6.851171 5.439703 4.589390 3.644416 33 H 7.422557 7.292122 2.745965 4.936087 4.594107 34 H 3.026960 2.593213 4.474845 2.434872 2.788846 35 H 6.186139 2.682909 4.493112 6.019481 6.368919 36 H 3.735969 5.600765 3.074767 3.328689 4.060502 37 H 2.447358 6.567941 8.110734 5.294506 6.158324 38 H 4.436749 8.158628 9.399839 7.228355 8.158716 39 H 6.782927 9.924787 11.107568 9.500470 10.454157 40 H 7.123285 8.925312 8.891470 9.047900 9.983073 41 H 4.915620 6.880218 6.616043 6.597018 7.520513 42 H 5.281413 6.500102 2.262420 3.352329 3.520837 43 H 4.705985 6.982959 3.837468 2.603224 2.706321 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193103 6.625935 6.152854 0.000000 10 N 15.693240 14.242254 13.681134 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821929 15.424071 12 C 1.321297 2.200134 1.341604 7.202011 14.610203 13 C 3.610174 2.432207 1.452574 4.906300 12.358941 14 C 4.482948 2.876429 2.439957 3.780531 11.382290 15 C 4.941095 3.756642 3.294871 3.593192 10.951858 16 C 5.568363 4.251294 4.219064 4.002785 11.078236 17 C 6.191384 5.232381 5.174105 4.760138 11.242309 18 C 6.484450 5.913623 5.553491 4.992490 11.045460 19 C 5.723401 5.400810 4.775227 4.964875 11.291848 20 C 4.792394 4.295015 3.551289 4.490832 11.405498 21 C 5.790024 4.342189 3.767399 2.407426 9.951373 22 C 7.091818 5.398526 5.049789 1.301108 8.877114 23 C 9.195611 7.255017 7.183384 2.306094 7.771032 24 C 9.308320 7.569651 7.258448 1.376635 6.866955 25 C 10.636904 8.983216 8.586844 2.458323 5.391330 26 C 11.812972 10.040187 9.744032 3.736335 4.832209 27 C 13.047811 11.342778 10.980689 4.875519 3.509434 28 C 13.225629 11.695231 11.193601 5.074034 2.595330 29 C 12.193925 10.809539 10.208908 4.227096 3.511473 30 C 10.866863 9.436270 8.869496 2.843555 4.834428 31 C 14.585140 13.101858 12.564240 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575387 16.179216 33 H 2.148496 3.228266 2.129973 7.348366 14.530864 34 H 5.852494 4.212300 4.460743 4.126790 11.210374 35 H 7.532153 6.996739 6.633719 5.386103 10.714047 36 H 6.045076 4.890407 4.045900 2.564176 9.715908 37 H 10.054735 8.032461 8.076550 3.348605 7.733894 38 H 11.852887 9.950622 9.785842 4.090252 5.633898 39 H 13.957020 12.179293 11.879604 5.838729 3.489486 40 H 12.512889 11.286694 10.589109 4.860453 3.493012 41 H 10.091033 8.812226 8.149560 2.474333 5.652045 42 H 3.932234 3.306802 2.067198 4.960435 12.152062 43 H 4.154949 2.790072 2.084566 5.113608 12.451410 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615600 1.517732 0.000000 15 C 4.681851 4.131582 2.686966 1.564595 0.000000 16 C 5.077794 5.052512 3.896767 2.591144 1.482953 17 C 5.836112 5.771485 4.998262 3.828768 2.454961 18 C 6.425260 5.926049 5.313556 4.369467 2.813820 19 C 5.884776 5.003774 4.510201 3.881147 2.424731 20 C 4.918005 3.924885 3.181534 2.682993 1.472790 21 C 5.489366 4.801844 2.599158 1.471908 1.581488 22 C 6.617939 6.182810 3.884371 2.622851 2.681231 23 C 8.507581 8.410319 6.087604 4.796176 4.887159 24 C 8.803448 8.386698 6.042100 4.837582 4.724329 25 C 10.204020 9.658345 7.322131 6.191090 5.954637 26 C 11.289091 10.874193 8.488278 7.335762 7.193658 27 C 12.581451 12.067343 9.695434 8.585971 8.361968 28 C 12.893214 12.179303 9.887170 8.853072 8.485717 29 C 11.962900 11.113525 8.911893 7.937475 7.471515 30 C 10.598373 9.810205 7.585637 6.568571 6.140779 31 C 14.290367 13.516418 11.247603 10.248095 9.841683 32 H 1.080138 3.134247 4.462508 4.878383 5.454754 33 H 3.148374 1.079562 2.878858 4.062267 4.430165 34 H 5.124389 5.452078 4.160403 2.760528 2.221777 35 H 7.493497 6.979358 6.341505 5.358497 3.797325 36 H 5.965618 4.905603 2.759031 2.181997 2.211434 37 H 9.279678 9.333735 7.032237 5.738103 5.863479 38 H 11.218052 10.984443 8.576462 7.390470 7.388061 39 H 13.433161 13.002939 10.602663 9.479144 9.311342 40 H 12.390456 11.395985 9.304461 8.417439 7.853853 41 H 9.922478 9.004665 6.886841 5.943954 5.411281 42 H 4.143975 2.666197 1.086726 2.175073 2.895061 43 H 3.901603 3.177457 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640449 3.725287 4.037636 3.619207 2.644905 22 C 3.104463 4.126689 4.620552 4.559302 3.864350 23 C 4.749758 5.577278 6.283856 6.593612 6.128681 24 C 4.828619 5.531309 5.926212 6.116911 5.737513 25 C 6.068908 6.585916 6.784554 7.001888 6.783421 26 C 7.182668 7.699677 8.008526 8.321973 8.109924 27 C 8.373313 8.778780 8.951113 9.268189 9.157101 28 C 8.609056 8.897383 8.840951 9.080523 9.074401 29 C 7.713258 7.962082 7.756819 7.894304 7.917208 30 C 6.403862 6.757166 6.652808 6.765762 6.685286 31 C 9.967017 10.179488 10.037258 10.281489 10.348280 32 H 5.613251 6.302822 7.021061 6.631279 5.766129 33 H 5.521177 6.145572 6.051202 4.955975 3.929536 34 H 1.082010 2.111355 3.399435 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377474 4.349927 3.676563 2.713126 37 H 5.576319 6.348226 7.142814 7.558709 7.137747 38 H 7.278308 7.885890 8.377549 8.742668 8.450995 39 H 9.257487 9.672632 9.916394 10.283708 10.164991 40 H 8.175777 8.322884 7.931043 7.993934 8.109381 41 H 5.812448 6.128288 5.869755 5.857778 5.795257 42 H 4.299121 5.240869 5.257940 4.248734 2.947538 43 H 4.684613 5.885936 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540541 1.475791 0.000000 26 C 6.092756 4.721744 3.032156 2.508934 1.400089 27 C 7.277181 5.973750 4.413338 3.780066 2.421859 28 C 7.448060 6.309129 5.212712 4.271646 2.796001 29 C 6.485985 5.518663 4.950500 3.764364 2.421356 30 C 5.126648 4.133747 3.767910 2.485200 1.399609 31 C 8.826254 7.727456 6.624510 5.707398 4.231768 32 H 6.316479 7.332819 9.050961 9.468566 10.898726 33 H 5.016048 6.466418 8.799973 8.614028 9.790199 34 H 2.971210 3.096391 4.332391 4.714752 6.047624 35 H 4.850401 5.234673 6.645145 6.196296 6.860763 36 H 1.085227 2.126334 4.476436 3.904943 4.939081 37 H 4.931834 3.482611 1.080050 2.210053 2.943448 38 H 6.288673 4.841539 2.741229 2.737982 2.161548 39 H 8.219740 6.866710 5.076363 4.654755 3.404988 40 H 6.946445 6.154468 5.889946 4.632262 3.404487 41 H 4.473657 3.736785 4.030947 2.675085 2.145756 42 H 2.759265 4.155368 6.491048 6.216739 7.364354 43 H 3.070925 4.102891 6.084188 6.130025 7.410166 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722436 32 H 11.925188 13.244527 13.626104 12.746478 11.371690 33 H 11.060845 12.184970 12.180627 11.044755 9.796992 34 H 7.017632 8.281358 8.690366 7.937557 6.609336 35 H 8.038259 8.858748 8.655803 7.581718 6.610499 36 H 6.244444 7.311352 7.309764 6.235536 4.948763 37 H 2.926242 4.256596 5.285909 5.303280 4.303230 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405000 3.871143 40 H 3.870277 3.405054 2.154930 1.084134 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609012 9.726989 9.768405 8.695805 7.430438 43 H 8.481468 9.702582 9.978563 9.090963 7.778206 31 32 33 34 35 31 C 0.000000 32 H 15.036656 0.000000 33 H 13.469529 4.163365 0.000000 34 H 10.079684 5.524253 6.068537 0.000000 35 H 9.762659 8.060104 7.049505 4.189892 0.000000 36 H 8.627191 6.889808 4.887918 3.980459 5.092432 37 H 6.626443 9.743841 9.777979 5.032210 7.444366 38 H 4.584407 11.783613 11.266181 6.953042 8.479503 39 H 2.673774 14.058536 13.157743 9.085265 9.811670 40 H 2.675435 13.216638 11.232032 8.522257 7.679859 41 H 4.599264 10.741103 8.923807 6.170435 5.859647 42 H 11.075182 5.193274 2.573655 4.776636 6.230785 43 H 11.339733 4.807813 3.535398 4.762999 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585199 2.284120 0.000000 39 H 8.302907 4.712431 2.456401 0.000000 40 H 6.564863 6.320947 4.954605 4.299223 0.000000 41 H 4.165140 4.771858 4.293353 4.954501 2.479074 42 H 2.498140 7.499386 8.825788 10.684639 8.971284 43 H 3.209685 6.966419 8.491362 10.557094 9.544213 41 42 43 41 H 0.000000 42 H 6.631372 0.000000 43 H 7.174294 1.778603 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): 0.3240877 0.0641934 0.0618320 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 2862.2133175018 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 = 2862.1792252798 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000014 0.000014 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 74. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3451 1166. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 74. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 3287 3177. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001106 -0.000000362 0.000000071 2 9 -0.000000162 -0.000001762 0.000000060 3 9 -0.000001032 0.000000823 -0.000000124 4 8 0.000000967 0.000000407 0.000000099 5 1 0.000001108 0.000000436 0.000000035 6 7 0.000000054 0.000001420 -0.000000066 7 7 0.000000823 0.000001029 0.000000021 8 7 0.000000177 0.000001298 -0.000000038 9 7 -0.000000018 -0.000000063 0.000000159 10 7 -0.000000807 -0.000001050 -0.000000111 11 6 0.000000547 0.000000904 0.000000112 12 6 -0.000000235 0.000001543 0.000000075 13 6 0.000000191 0.000001322 -0.000000112 14 6 0.000000297 0.000000657 -0.000000059 15 6 -0.000000100 0.000000025 -0.000000052 16 6 -0.000000128 -0.000000624 -0.000000057 17 6 -0.000000597 -0.000001119 -0.000000034 18 6 -0.000001042 -0.000000970 0.000000015 19 6 -0.000001432 -0.000000490 -0.000000041 20 6 -0.000001185 0.000000318 -0.000000170 21 6 0.000000067 0.000000447 -0.000000010 22 6 0.000000341 0.000000119 0.000000133 23 6 0.000001167 -0.000000430 0.000000119 24 6 0.000000473 -0.000000266 -0.000000032 25 6 0.000000214 -0.000000494 -0.000000011 26 6 0.000000589 -0.000000668 -0.000000057 27 6 0.000000287 -0.000001028 -0.000000035 28 6 -0.000000303 -0.000000804 -0.000000102 29 6 -0.000000618 -0.000000472 -0.000000162 30 6 -0.000000417 -0.000000512 -0.000000057 31 6 -0.000000701 -0.000000787 0.000000345 32 1 0.000000942 0.000000810 0.000000012 33 1 -0.000000678 0.000001813 -0.000000101 34 1 0.000000518 -0.000000859 0.000000060 35 1 -0.000001509 -0.000001438 -0.000000079 36 1 -0.000000373 0.000000832 -0.000000024 37 1 0.000001523 -0.000000771 0.000000115 38 1 0.000001096 -0.000000774 0.000000088 39 1 0.000000608 -0.000001042 0.000000096 40 1 -0.000001238 -0.000000427 -0.000000025 41 1 -0.000000773 -0.000000225 -0.000000013 42 1 -0.000000306 0.000001553 -0.000000036 43 1 0.000000560 0.000001682 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001813 RMS 0.000000699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000471 RMS 0.000000105 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 76 172 DE= 5.73D-11 DEPred=-2.62D-11 R=-2.19D+00 Trust test=-2.19D+00 RLast= 6.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00283 0.00331 0.00485 0.00872 0.01179 Eigenvalues --- 0.01339 0.01571 0.01680 0.01734 0.01820 Eigenvalues --- 0.01955 0.01980 0.02012 0.02044 0.02107 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02209 Eigenvalues --- 0.02219 0.02238 0.02272 0.02351 0.02383 Eigenvalues --- 0.02506 0.02561 0.02601 0.02623 0.03071 Eigenvalues --- 0.03202 0.03941 0.04878 0.05533 0.05743 Eigenvalues --- 0.05803 0.06157 0.06550 0.07071 0.07544 Eigenvalues --- 0.07625 0.08091 0.09274 0.11173 0.12381 Eigenvalues --- 0.13277 0.15100 0.15780 0.15848 0.15910 Eigenvalues --- 0.15991 0.15999 0.16006 0.16022 0.16190 Eigenvalues --- 0.16594 0.17416 0.19415 0.20591 0.21260 Eigenvalues --- 0.22006 0.22595 0.22872 0.23097 0.23858 Eigenvalues --- 0.24084 0.24528 0.24880 0.25004 0.25129 Eigenvalues --- 0.25904 0.26012 0.26461 0.26966 0.28131 Eigenvalues --- 0.29576 0.30005 0.31121 0.31341 0.32799 Eigenvalues --- 0.33278 0.33553 0.34404 0.34789 0.34961 Eigenvalues --- 0.35103 0.35230 0.35304 0.35414 0.35423 Eigenvalues --- 0.35475 0.35522 0.35702 0.35865 0.36032 Eigenvalues --- 0.36159 0.36490 0.36998 0.40573 0.42417 Eigenvalues --- 0.42550 0.43697 0.44754 0.45858 0.46599 Eigenvalues --- 0.47314 0.47953 0.48252 0.49943 0.50346 Eigenvalues --- 0.51009 0.52121 0.52649 0.52986 0.54275 Eigenvalues --- 0.55013 0.57194 0.57957 0.58767 0.60710 Eigenvalues --- 0.64516 0.68343 1.28542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-2.27041122D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.82519459D-03 Quartic linear search produced a step of -0.86599. Iteration 1 RMS(Cart)= 0.00002154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29373 R2 3.24114 0.00000 -0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 -0.00000 0.00000 -0.00000 2.53443 R4 2.55325 0.00000 -0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 0.00000 -0.00000 2.74497 R13 2.45874 0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 -0.00000 0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 -0.00000 0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 -0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 -0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 0.00000 -0.00000 -0.00000 -0.00000 2.95665 R22 2.78150 0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80237 0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 0.00000 -0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 -0.00000 -0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 -0.00000 0.00000 2.04470 R28 2.74416 -0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54469 -0.00000 -0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 -0.00000 0.00000 -0.00000 0.00000 2.05629 R31 2.51805 -0.00000 -0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 0.00000 -0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 -0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 -0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 -0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 -0.00000 -0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 0.00000 -0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 0.00000 0.00000 -0.00000 0.00000 2.04854 R43 2.64333 0.00000 -0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 0.00000 0.00000 -0.00000 0.00000 2.71321 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 R47 2.04733 -0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 -0.00000 -0.00000 -0.00000 -0.00000 1.55291 A2 1.86620 0.00000 0.00000 -0.00000 0.00000 1.86620 A3 1.79354 0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 0.00000 0.00000 -0.00000 0.00000 1.79261 A5 1.90881 0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 -0.00000 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D112 0.00191 0.00000 -0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.394085D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675963 5.266859 7.282236 2 9 0 -1.112122 8.030628 3.892234 3 9 0 3.895913 9.709997 3.958735 4 8 0 3.114747 5.646235 4.846705 5 1 0 3.306548 5.419897 3.914989 6 7 0 5.274117 7.430726 0.934994 7 7 0 4.410509 6.014515 2.459432 8 7 0 4.980445 7.078949 3.073788 9 7 0 2.050507 7.512683 8.466835 10 7 0 -0.484152 9.387372 15.401917 11 6 0 4.610256 6.276168 1.179770 12 6 0 5.484051 7.909607 2.148429 13 6 0 4.949453 7.185153 4.522143 14 6 0 3.544675 6.939811 5.041680 15 6 0 2.434309 8.036712 4.932839 16 6 0 1.071783 7.565208 4.585911 17 6 0 0.122039 8.444068 4.215692 18 6 0 0.362440 9.864359 4.399318 19 6 0 1.650026 10.255210 4.347618 20 6 0 2.671524 9.404776 4.441678 21 6 0 3.085491 7.562564 6.293815 22 6 0 2.306302 6.890298 7.353243 23 6 0 1.026405 5.483209 8.854803 24 6 0 1.324878 6.728196 9.334687 25 6 0 0.937750 7.281967 10.646719 26 6 0 0.400394 6.469924 11.652742 27 6 0 0.030971 7.006645 12.875475 28 6 0 0.201119 8.375248 13.112431 29 6 0 0.743919 9.195425 12.117797 30 6 0 1.108004 8.648377 10.897405 31 6 0 -0.177906 8.935545 14.378857 32 1 0 4.264360 5.609154 0.403788 33 1 0 5.980246 8.834813 2.399902 34 1 0 0.846356 6.508848 4.649409 35 1 0 -0.458757 10.489150 4.744753 36 1 0 3.720696 8.340022 6.705875 37 1 0 0.459395 4.694671 9.327259 38 1 0 0.277584 5.404644 11.490596 39 1 0 -0.383034 6.371208 13.650049 40 1 0 0.876385 10.255199 12.304023 41 1 0 1.529294 9.276667 10.121823 42 1 0 5.323214 8.167809 4.797215 43 1 0 5.598900 6.417478 4.951390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186901 0.000000 3 F 5.976229 5.282530 0.000000 4 O 2.854092 4.945985 4.232361 0.000000 5 H 3.744406 5.132356 4.330614 0.977809 0.000000 6 N 7.610290 7.063229 4.029582 4.811317 4.098186 7 N 5.594298 6.051206 4.021108 2.741113 1.921183 8 N 5.649275 6.220525 2.980227 2.945629 2.502400 9 N 2.566571 5.585469 5.343845 4.209701 5.164949 10 N 9.358096 11.606373 12.257058 11.762683 12.730270 11 C 6.846084 6.571241 4.474831 4.009959 3.148695 12 C 6.916764 6.823855 3.006791 4.244660 3.749787 13 C 4.691876 6.152585 2.793244 2.416559 2.486745 14 C 3.363175 4.919031 2.995007 1.377024 1.906902 15 C 3.710369 3.695953 2.425912 2.486926 2.940160 16 C 3.594108 2.338214 3.601275 2.814991 3.169648 17 C 4.681135 1.341161 3.988825 4.145160 4.401946 18 C 5.583329 2.407081 3.564179 5.056473 5.353091 19 C 5.787599 3.575696 2.343607 4.861805 5.129471 20 C 5.116861 4.062776 1.351119 3.806196 4.069388 21 C 2.869497 4.858666 3.274271 2.401521 3.209159 22 C 1.742964 4.996454 4.690443 2.912733 3.870938 23 C 1.715139 5.974088 7.076108 4.522455 5.441031 24 C 2.543880 6.103736 6.663500 4.951390 5.917076 25 C 3.990660 7.098277 7.705530 6.407426 7.375276 26 C 4.709115 8.059092 9.050662 7.373488 8.331933 27 C 6.084174 9.113386 10.087326 8.707557 9.671478 28 C 6.769670 9.319624 9.961085 9.179269 10.147449 29 C 6.299603 8.512433 8.761858 8.431273 9.386572 30 C 4.982639 7.374483 7.552789 7.046336 8.000676 31 C 8.201105 10.566971 11.214933 10.607689 11.575566 32 H 7.357310 6.851230 5.439698 4.589389 3.644414 33 H 7.422556 7.292151 2.745970 4.936088 4.594105 34 H 3.026972 2.593215 4.474839 2.434877 2.788858 35 H 6.186128 2.682910 4.493112 6.019482 6.368937 36 H 3.735968 5.600752 3.074787 3.328690 4.060503 37 H 2.447357 6.567935 8.110746 5.294501 6.158320 38 H 4.436749 8.158564 9.399857 7.228358 8.158718 39 H 6.782927 9.924726 11.107587 9.500470 10.454157 40 H 7.123286 8.925304 8.891492 9.047896 9.983072 41 H 4.915621 6.880223 6.616065 6.597013 7.520512 42 H 5.281409 6.500105 2.262428 3.352329 3.520836 43 H 4.705975 6.982971 3.837474 2.603227 2.706321 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193108 6.625935 6.152855 0.000000 10 N 15.693247 14.242254 13.681133 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821932 15.424074 12 C 1.321297 2.200134 1.341604 7.202015 14.610208 13 C 3.610174 2.432207 1.452574 4.906298 12.358937 14 C 4.482950 2.876429 2.439957 3.780531 11.382290 15 C 4.941103 3.756647 3.294873 3.593193 10.951862 16 C 5.568383 4.251312 4.219076 4.002778 11.078231 17 C 6.191425 5.232414 5.174128 4.760114 11.242283 18 C 6.484495 5.913655 5.553513 4.992458 11.045425 19 C 5.723438 5.400834 4.775245 4.964855 11.291829 20 C 4.792411 4.295025 3.551297 4.490832 11.405500 21 C 5.790028 4.342191 3.767400 2.407426 9.951372 22 C 7.091820 5.398525 5.049789 1.301108 8.877115 23 C 9.195611 7.255013 7.183380 2.306094 7.771035 24 C 9.308324 7.569650 7.258447 1.376635 6.866956 25 C 10.636908 8.983215 8.586843 2.458322 5.391331 26 C 11.812978 10.040187 9.744035 3.736338 4.832209 27 C 13.047817 11.342779 10.980692 4.875521 3.509434 28 C 13.225635 11.695231 11.193601 5.074033 2.595330 29 C 12.193931 10.809537 10.208904 4.227093 3.511474 30 C 10.866868 9.436268 8.869492 2.843551 4.834429 31 C 14.585146 13.101857 12.564240 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575389 16.179221 33 H 2.148496 3.228266 2.129973 7.348372 14.530870 34 H 5.852504 4.212309 4.460750 4.126791 11.210378 35 H 7.532202 6.996771 6.633741 5.386061 10.713996 36 H 6.045081 4.890409 4.045902 2.564177 9.715907 37 H 10.054733 8.032455 8.076545 3.348605 7.733899 38 H 11.852894 9.950625 9.785850 4.090258 5.633898 39 H 13.957026 12.179294 11.879609 5.838732 3.489486 40 H 12.512894 11.286691 10.589103 4.860449 3.493012 41 H 10.091037 8.812223 8.149553 2.474326 5.652045 42 H 3.932233 3.306802 2.067198 4.960435 12.152059 43 H 4.154948 2.790073 2.084566 5.113602 12.451398 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060817 3.615602 1.517732 0.000000 15 C 4.681858 4.131588 2.686964 1.564593 0.000000 16 C 5.077816 5.052527 3.896772 2.591147 1.482954 17 C 5.836155 5.771516 4.998270 3.828770 2.454960 18 C 6.425305 5.926082 5.313559 4.369465 2.813819 19 C 5.884810 5.003801 4.510202 3.881145 2.424730 20 C 4.918020 3.924898 3.181534 2.682992 1.472789 21 C 5.489370 4.801848 2.599156 1.471908 1.581490 22 C 6.617941 6.182812 3.884368 2.622851 2.681232 23 C 8.507579 8.410318 6.087599 4.796174 4.887164 24 C 8.803449 8.386701 6.042097 4.837582 4.724333 25 C 10.204022 9.658349 7.322128 6.191090 5.954641 26 C 11.289093 10.874199 8.488282 7.335764 7.193659 27 C 12.581453 12.067350 9.695436 8.585973 8.361969 28 C 12.893217 12.179307 9.887166 8.853071 8.485722 29 C 11.962904 11.113526 8.911883 7.937472 7.471523 30 C 10.598377 9.810206 7.585626 6.568568 6.140787 31 C 14.290371 13.516422 11.247599 10.248095 9.841688 32 H 1.080138 3.134247 4.462508 4.878385 5.454762 33 H 3.148375 1.079563 2.878858 4.062269 4.430170 34 H 5.124400 5.452085 4.160407 2.760531 2.221777 35 H 7.493545 6.979392 6.341505 5.358493 3.797323 36 H 5.965622 4.905608 2.759030 2.181998 2.211435 37 H 9.279675 9.333733 7.032230 5.738101 5.863485 38 H 11.218054 10.984453 8.576474 7.390476 7.388059 39 H 13.433162 13.002946 10.602669 9.479147 9.311341 40 H 12.390460 11.395985 9.304446 8.417434 7.853863 41 H 9.922482 9.004663 6.886823 5.943948 5.411293 42 H 4.143975 2.666197 1.086727 2.175073 2.895057 43 H 3.901603 3.177456 1.093325 2.121514 3.554842 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452149 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640447 3.725277 4.037621 3.619196 2.644905 22 C 3.104459 4.126673 4.620531 4.559289 3.864350 23 C 4.749760 5.577268 6.283842 6.593604 6.128685 24 C 4.828615 5.531288 5.926185 6.116896 5.737515 25 C 6.068903 6.585892 6.784522 7.001870 6.783423 26 C 7.182653 7.699639 8.008482 8.321947 8.109922 27 C 8.373300 8.778742 8.951068 9.268164 9.157100 28 C 8.609051 8.897357 8.840917 9.080503 9.074403 29 C 7.713262 7.962068 7.756798 7.894293 7.917215 30 C 6.403868 6.757156 6.652790 6.765753 6.685293 31 C 9.967012 10.179461 10.037224 10.281469 10.348283 32 H 5.613274 6.302870 7.021112 6.631317 5.766145 33 H 5.521190 6.145597 6.051229 4.955999 3.929548 34 H 1.082010 2.111356 3.399437 3.843460 3.429401 35 H 3.304122 2.190797 1.088143 2.158567 3.326617 36 H 3.480132 4.377461 4.349907 3.676547 2.713126 37 H 5.576324 6.348221 7.142805 7.558705 7.137752 38 H 7.278287 7.885843 8.377498 8.742638 8.450991 39 H 9.257469 9.672587 9.916343 10.283678 10.164987 40 H 8.175786 8.322879 7.931031 7.993929 8.109390 41 H 5.812463 6.128293 5.869752 5.857778 5.795270 42 H 4.299121 5.240869 5.257935 4.248728 2.947534 43 H 4.684618 5.885943 6.293352 5.539524 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032154 2.508934 1.400089 27 C 7.277183 5.973752 4.413338 3.780067 2.421860 28 C 7.448059 6.309130 5.212714 4.271647 2.796002 29 C 6.485982 5.518662 4.950503 3.764364 2.421356 30 C 5.126645 4.133744 3.767913 2.485200 1.399609 31 C 8.826253 7.727456 6.624512 5.707399 4.231768 32 H 6.316483 7.332820 9.050959 9.468568 10.898728 33 H 5.016053 6.466421 8.799974 8.614032 9.790204 34 H 2.971214 3.096395 4.332400 4.714756 6.047627 35 H 4.850381 5.234645 6.645124 6.196259 6.860719 36 H 1.085227 2.126334 4.476435 3.904943 4.939081 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288680 4.841544 2.741224 2.737984 2.161548 39 H 8.219743 6.866713 5.076362 4.654756 3.404988 40 H 6.946440 6.154465 5.889950 4.632262 3.404487 41 H 4.473650 3.736781 4.030951 2.675085 2.145756 42 H 2.759263 4.155367 6.491045 6.216738 7.364353 43 H 3.070920 4.102884 6.084176 6.130017 7.410157 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786153 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925188 13.244529 13.626108 12.746484 11.371696 33 H 11.060855 12.184979 12.180632 11.044757 9.796993 34 H 7.017625 8.281353 8.690370 7.937569 6.609349 35 H 8.038198 8.858686 8.655753 7.581684 6.610471 36 H 6.244451 7.311356 7.309763 6.235529 4.948754 37 H 2.926238 4.256595 5.285913 5.303286 4.303236 38 H 1.084525 2.131928 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609019 9.726994 9.768403 8.695795 7.430428 43 H 8.481470 9.702581 9.978552 9.090942 7.778184 31 32 33 34 35 31 C 0.000000 32 H 15.036661 0.000000 33 H 13.469534 4.163365 0.000000 34 H 10.079689 5.524265 6.068544 0.000000 35 H 9.762608 8.060160 7.049533 4.189894 0.000000 36 H 8.627190 6.889812 4.887923 3.980462 5.092404 37 H 6.626447 9.743838 9.777978 5.032222 7.444351 38 H 4.584407 11.783612 11.266194 6.953028 8.479434 39 H 2.673774 14.058536 13.157755 9.085255 9.811600 40 H 2.675435 13.216645 11.232030 8.522274 7.679837 41 H 4.599264 10.741110 8.923804 6.170457 5.859637 42 H 11.075179 5.193274 2.573655 4.776636 6.230776 43 H 11.339722 4.807813 3.535396 4.763004 7.301809 36 37 38 39 40 36 H 0.000000 37 H 5.549443 0.000000 38 H 6.585212 2.284106 0.000000 39 H 8.302914 4.712428 2.456400 0.000000 40 H 6.564851 6.320955 4.954605 4.299223 0.000000 41 H 4.165123 4.771866 4.293353 4.954500 2.479074 42 H 2.498140 7.499381 8.825803 10.684648 8.971268 43 H 3.209679 6.966406 8.491375 10.557100 9.544185 41 42 43 41 H 0.000000 42 H 6.631353 0.000000 43 H 7.174262 1.778603 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): 0.3240872 0.0641934 0.0618320 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 2862.2130603139 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 = 2862.1789681061 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000013 0.000009 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000014 -0.000015 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1800 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1272 227. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001257 -0.000000162 0.000000100 2 9 -0.000000205 -0.000001792 0.000000017 3 9 -0.000001063 0.000000789 -0.000000025 4 8 0.000001011 0.000000354 0.000000151 5 1 0.000000979 0.000000503 -0.000000048 6 7 -0.000000078 0.000001316 0.000000051 7 7 0.000000803 0.000001033 0.000000095 8 7 0.000000314 0.000001189 -0.000000056 9 7 0.000000285 -0.000000040 0.000000082 10 7 -0.000000828 -0.000001014 -0.000000005 11 6 0.000000639 0.000001067 -0.000000145 12 6 -0.000000287 0.000001636 -0.000000040 13 6 0.000000176 0.000001342 -0.000000046 14 6 0.000000495 0.000000700 0.000000056 15 6 -0.000000454 0.000000033 0.000000309 16 6 0.000000055 -0.000000699 -0.000000036 17 6 -0.000000517 -0.000001075 -0.000000140 18 6 -0.000001222 -0.000000989 -0.000000067 19 6 -0.000001540 -0.000000526 -0.000000190 20 6 -0.000000838 0.000000299 -0.000000057 21 6 -0.000000038 0.000000494 -0.000000281 22 6 0.000000347 0.000000060 0.000000031 23 6 0.000000792 -0.000000459 0.000000045 24 6 0.000000561 -0.000000422 0.000000064 25 6 0.000000145 -0.000000523 -0.000000010 26 6 0.000000748 -0.000000775 0.000000242 27 6 0.000000268 -0.000000872 -0.000000059 28 6 -0.000000348 -0.000000700 0.000000115 29 6 -0.000000663 -0.000000601 -0.000000004 30 6 -0.000000662 -0.000000216 -0.000000052 31 6 -0.000000566 -0.000000993 -0.000000233 32 1 0.000000940 0.000000810 0.000000079 33 1 -0.000000699 0.000001781 -0.000000095 34 1 0.000000501 -0.000000776 0.000000161 35 1 -0.000001484 -0.000001458 -0.000000063 36 1 -0.000000325 0.000000703 -0.000000031 37 1 0.000001459 -0.000000743 0.000000100 38 1 0.000001135 -0.000000771 0.000000084 39 1 0.000000653 -0.000001034 0.000000026 40 1 -0.000001237 -0.000000481 -0.000000079 41 1 -0.000000743 -0.000000231 0.000000001 42 1 -0.000000315 0.000001527 -0.000000049 43 1 0.000000545 0.000001716 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001792 RMS 0.000000701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000454 RMS 0.000000106 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 76 173 DE= -2.50D-11 DEPred=-3.39D-11 R= 7.37D-01 Trust test= 7.37D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00304 0.00371 0.00495 0.00868 0.01183 Eigenvalues --- 0.01336 0.01572 0.01677 0.01737 0.01821 Eigenvalues --- 0.01960 0.01981 0.02021 0.02044 0.02107 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02209 Eigenvalues --- 0.02219 0.02237 0.02270 0.02352 0.02383 Eigenvalues --- 0.02507 0.02561 0.02603 0.02622 0.03096 Eigenvalues --- 0.03202 0.03937 0.04873 0.05534 0.05751 Eigenvalues --- 0.05802 0.06163 0.06553 0.07075 0.07550 Eigenvalues --- 0.07621 0.08093 0.09273 0.11184 0.12388 Eigenvalues --- 0.13275 0.15104 0.15780 0.15849 0.15910 Eigenvalues --- 0.15994 0.15999 0.16006 0.16021 0.16191 Eigenvalues --- 0.16589 0.17431 0.19432 0.20625 0.21262 Eigenvalues --- 0.22006 0.22595 0.22872 0.23099 0.23859 Eigenvalues --- 0.24084 0.24531 0.24879 0.25004 0.25129 Eigenvalues --- 0.25903 0.26018 0.26484 0.26973 0.28123 Eigenvalues --- 0.29601 0.30020 0.31166 0.31343 0.32832 Eigenvalues --- 0.33295 0.33582 0.34402 0.34778 0.34962 Eigenvalues --- 0.35106 0.35232 0.35303 0.35414 0.35422 Eigenvalues --- 0.35478 0.35519 0.35703 0.35864 0.36033 Eigenvalues --- 0.36170 0.36497 0.37009 0.40671 0.42460 Eigenvalues --- 0.42553 0.43719 0.44750 0.45860 0.46599 Eigenvalues --- 0.47268 0.47953 0.48246 0.49949 0.50365 Eigenvalues --- 0.51024 0.52115 0.52729 0.52992 0.54276 Eigenvalues --- 0.55182 0.57215 0.57949 0.58790 0.60790 Eigenvalues --- 0.64520 0.68353 1.28545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.91966594D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.03944945D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 -0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 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R35 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 -0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 0.00000 0.00000 0.00000 0.00000 1.55291 A2 1.86620 -0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 -0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00717 D96 3.13520 -0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00476 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D104 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 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 0.000018 0.000004 NO Predicted change in Energy=-3.038901D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675945 5.266863 7.282234 2 9 0 -1.112106 8.030598 3.892196 3 9 0 3.895924 9.710002 3.958772 4 8 0 3.114755 5.646231 4.846709 5 1 0 3.306550 5.419897 3.914992 6 7 0 5.274095 7.430751 0.934996 7 7 0 4.410506 6.014524 2.459431 8 7 0 4.980443 7.078956 3.073790 9 7 0 2.050519 7.512676 8.466844 10 7 0 -0.484145 9.387378 15.401921 11 6 0 4.610241 6.276188 1.179768 12 6 0 5.484037 7.909624 2.148434 13 6 0 4.949458 7.185151 4.522146 14 6 0 3.544682 6.939808 5.041686 15 6 0 2.434311 8.036708 4.932847 16 6 0 1.071792 7.565197 4.585909 17 6 0 0.122049 8.444049 4.215667 18 6 0 0.362440 9.864341 4.399285 19 6 0 1.650024 10.255200 4.347602 20 6 0 2.671525 9.404773 4.441687 21 6 0 3.085496 7.562559 6.293821 22 6 0 2.306306 6.890293 7.353250 23 6 0 1.026385 5.483216 8.854800 24 6 0 1.324877 6.728195 9.334691 25 6 0 0.937753 7.281968 10.646724 26 6 0 0.400387 6.469927 11.652744 27 6 0 0.030964 7.006649 12.875476 28 6 0 0.201125 8.375250 13.112436 29 6 0 0.743936 9.195424 12.117806 30 6 0 1.108019 8.648375 10.897413 31 6 0 -0.177900 8.935549 14.378861 32 1 0 4.264342 5.609178 0.403785 33 1 0 5.980230 8.834831 2.399909 34 1 0 0.846367 6.508836 4.649415 35 1 0 -0.458767 10.489131 4.744701 36 1 0 3.720700 8.340016 6.705881 37 1 0 0.459361 4.694685 9.327251 38 1 0 0.277568 5.404648 11.490595 39 1 0 -0.383050 6.371215 13.650048 40 1 0 0.876412 10.255196 12.304034 41 1 0 1.529317 9.276663 10.121834 42 1 0 5.323222 8.167804 4.797224 43 1 0 5.598904 6.417471 4.951384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186888 0.000000 3 F 5.976218 5.282536 0.000000 4 O 2.854097 4.945973 4.232363 0.000000 5 H 3.744411 5.132329 4.330621 0.977809 0.000000 6 N 7.610290 7.063173 4.029586 4.811316 4.098188 7 N 5.594305 6.051166 4.021116 2.741115 1.921187 8 N 5.649282 6.220495 2.980231 2.945630 2.502402 9 N 2.566571 5.585503 5.343826 4.209703 5.164950 10 N 9.358095 11.606418 12.257028 11.762685 12.730272 11 C 6.846087 6.571185 4.474840 4.009960 3.148697 12 C 6.916766 6.823814 3.006791 4.244660 3.749789 13 C 4.691886 6.152574 2.793241 2.416558 2.486746 14 C 3.363179 4.919026 2.995004 1.377024 1.906902 15 C 3.710361 3.695953 2.425911 2.486927 2.940158 16 C 3.594093 2.338214 3.601279 2.814985 3.169635 17 C 4.681125 1.341161 3.988830 4.145152 4.401925 18 C 5.583323 2.407080 3.564180 5.056469 5.353074 19 C 5.787594 3.575698 2.343607 4.861804 5.129463 20 C 5.116853 4.062777 1.351119 3.806196 4.069386 21 C 2.869497 4.858675 3.274257 2.401521 3.209158 22 C 1.742964 4.996471 4.690429 2.912735 3.870939 23 C 1.715139 5.974088 7.076091 4.522461 5.441035 24 C 2.543880 6.103760 6.663480 4.951393 5.917078 25 C 3.990660 7.098310 7.705506 6.407429 7.375278 26 C 4.709116 8.059121 9.050639 7.373491 8.331936 27 C 6.084175 9.113419 10.087301 8.707560 9.671480 28 C 6.769670 9.319667 9.961058 9.179272 10.147451 29 C 6.299602 8.512483 8.761829 8.431275 9.386573 30 C 4.982639 7.374528 7.552762 7.046338 8.000676 31 C 8.201105 10.567016 11.214904 10.607691 11.575568 32 H 7.357312 6.851166 5.439708 4.589390 3.644416 33 H 7.422557 7.292115 2.745963 4.936087 4.594107 34 H 3.026951 2.593213 4.474846 2.434871 2.788846 35 H 6.186126 2.682909 4.493112 6.019480 6.368921 36 H 3.735970 5.600765 3.074764 3.328689 4.060503 37 H 2.447358 6.567925 8.110729 5.294507 6.158325 38 H 4.436750 8.158583 9.399837 7.228362 8.158721 39 H 6.782928 9.924754 11.107563 9.500474 10.454161 40 H 7.123286 8.925360 8.891461 9.047896 9.983072 41 H 4.915620 6.880274 6.616037 6.597014 7.520511 42 H 5.281417 6.500104 2.262423 3.352329 3.520837 43 H 4.705993 6.982959 3.837471 2.603223 2.706318 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193100 6.625935 6.152853 0.000000 10 N 15.693235 14.242254 13.681130 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821928 15.424068 12 C 1.321297 2.200134 1.341604 7.202009 14.610198 13 C 3.610174 2.432207 1.452574 4.906298 12.358937 14 C 4.482945 2.876429 2.439956 3.780530 11.382289 15 C 4.941090 3.756642 3.294870 3.593194 10.951858 16 C 5.568356 4.251294 4.219062 4.002790 11.078240 17 C 6.191377 5.232382 5.174104 4.760143 11.242313 18 C 6.484444 5.913625 5.553490 4.992492 11.045461 19 C 5.723398 5.400813 4.775229 4.964876 11.291844 20 C 4.792391 4.295017 3.551290 4.490832 11.405494 21 C 5.790021 4.342189 3.767399 2.407425 9.951371 22 C 7.091815 5.398527 5.049789 1.301108 8.877114 23 C 9.195609 7.255019 7.183386 2.306094 7.771034 24 C 9.308318 7.569653 7.258449 1.376635 6.866956 25 C 10.636901 8.983217 8.586843 2.458322 5.391330 26 C 11.812973 10.040192 9.744038 3.736337 4.832209 27 C 13.047810 11.342782 10.980693 4.875520 3.509434 28 C 13.225625 11.695231 11.193599 5.074033 2.595330 29 C 12.193918 10.809535 10.208900 4.227093 3.511473 30 C 10.866856 9.436267 8.869488 2.843551 4.834428 31 C 14.585135 13.101857 12.564237 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575386 16.179215 33 H 2.148496 3.228266 2.129973 7.348363 14.530856 34 H 5.852487 4.212298 4.460741 4.126796 11.210382 35 H 7.532147 6.996740 6.633719 5.386107 10.714049 36 H 6.045073 4.890407 4.045900 2.564174 9.715904 37 H 10.054733 8.032463 8.076552 3.348605 7.733899 38 H 11.852892 9.950631 9.785854 4.090257 5.633898 39 H 13.957021 12.179299 11.879612 5.838732 3.489487 40 H 12.512878 11.286688 10.589096 4.860449 3.493011 41 H 10.091023 8.812220 8.149546 2.474326 5.652044 42 H 3.932234 3.306802 2.067198 4.960433 12.152056 43 H 4.154950 2.790070 2.084566 5.113607 12.451408 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060815 3.615599 1.517732 0.000000 15 C 4.681848 4.131578 2.686966 1.564595 0.000000 16 C 5.077791 5.052506 3.896767 2.591144 1.482953 17 C 5.836109 5.771480 4.998262 3.828768 2.454961 18 C 6.425258 5.926045 5.313557 4.369466 2.813820 19 C 5.884776 5.003771 4.510203 3.881148 2.424732 20 C 4.918005 3.924883 3.181536 2.682993 1.472789 21 C 5.489365 4.801842 2.599158 1.471907 1.581489 22 C 6.617939 6.182808 3.884371 2.622852 2.681231 23 C 8.507581 8.410319 6.087608 4.796177 4.887156 24 C 8.803448 8.386697 6.042101 4.837583 4.724329 25 C 10.204019 9.658343 7.322131 6.191090 5.954638 26 C 11.289093 10.874196 8.488287 7.335766 7.193654 27 C 12.581452 12.067345 9.695440 8.585974 8.361965 28 C 12.893212 12.179299 9.887167 8.853071 8.485718 29 C 11.962897 11.113515 8.911882 7.937471 7.471520 30 C 10.598370 9.810195 7.585625 6.568567 6.140785 31 C 14.290365 13.516413 11.247600 10.248094 9.841684 32 H 1.080138 3.134247 4.462508 4.878382 5.454752 33 H 3.148375 1.079563 2.878859 4.062265 4.430160 34 H 5.124384 5.452072 4.160403 2.760528 2.221777 35 H 7.493495 6.979354 6.341506 5.358497 3.797325 36 H 5.965617 4.905601 2.759032 2.181997 2.211434 37 H 9.279678 9.333735 7.032241 5.738104 5.863474 38 H 11.218056 10.984453 8.576481 7.390479 7.388054 39 H 13.433163 13.002944 10.602675 9.479149 9.311336 40 H 12.390451 11.395970 9.304443 8.417432 7.853861 41 H 9.922473 9.004650 6.886820 5.943945 5.411292 42 H 4.143976 2.666197 1.086726 2.175073 2.895062 43 H 3.901602 3.177459 1.093325 2.121514 3.554845 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761750 2.373265 1.346595 0.000000 20 C 2.442128 2.733844 2.354756 1.332495 0.000000 21 C 2.640449 3.725287 4.037635 3.619207 2.644905 22 C 3.104464 4.126689 4.620550 4.559300 3.864348 23 C 4.749751 5.577267 6.283844 6.593602 6.128675 24 C 4.828619 5.531307 5.926207 6.116906 5.737510 25 C 6.068910 6.585917 6.784551 7.001884 6.783417 26 C 7.182657 7.699658 8.008505 8.321958 8.109916 27 C 8.373304 8.778765 8.951095 9.268175 9.157094 28 C 8.609060 8.897386 8.840951 9.080520 9.074397 29 C 7.713274 7.962104 7.756839 7.894313 7.917211 30 C 6.403880 6.757190 6.652829 6.765773 6.685289 31 C 9.967021 10.179492 10.037259 10.281485 10.348277 32 H 5.613247 6.302819 7.021059 6.631280 5.766130 33 H 5.521171 6.145566 6.051195 4.955970 3.929532 34 H 1.082010 2.111355 3.399435 3.843462 3.429402 35 H 3.304121 2.190795 1.088143 2.158567 3.326617 36 H 3.480135 4.377474 4.349927 3.676562 2.713125 37 H 5.576310 6.348212 7.142799 7.558697 7.137740 38 H 7.278287 7.885856 8.377514 8.742645 8.450984 39 H 9.257471 9.672606 9.916366 10.283688 10.164980 40 H 8.175801 8.322920 7.931078 7.993953 8.109387 41 H 5.812479 6.128332 5.869799 5.857803 5.795267 42 H 4.299122 5.240870 5.257942 4.248737 2.947540 43 H 4.684612 5.885936 6.293352 5.539528 4.213468 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032155 2.508934 1.400089 27 C 7.277183 5.973752 4.413338 3.780067 2.421860 28 C 7.448059 6.309130 5.212714 4.271647 2.796002 29 C 6.485981 5.518661 4.950502 3.764364 2.421356 30 C 5.126644 4.133744 3.767913 2.485200 1.399609 31 C 8.826252 7.727455 6.624512 5.707398 4.231768 32 H 6.316478 7.332818 9.050960 9.468566 10.898726 33 H 5.016046 6.466416 8.799973 8.614026 9.790195 34 H 2.971212 3.096394 4.332386 4.714754 6.047628 35 H 4.850401 5.234672 6.645132 6.196292 6.860761 36 H 1.085227 2.126333 4.476437 3.904943 4.939079 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288680 4.841544 2.741226 2.737984 2.161548 39 H 8.219744 6.866713 5.076362 4.654756 3.404988 40 H 6.946438 6.154465 5.889949 4.632262 3.404487 41 H 4.473648 3.736781 4.030950 2.675085 2.145756 42 H 2.759265 4.155368 6.491051 6.216740 7.364353 43 H 3.070926 4.102892 6.084194 6.130028 7.410167 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925188 13.244527 13.626104 12.746478 11.371690 33 H 11.060849 12.184972 12.180621 11.044742 9.796979 34 H 7.017623 8.281352 8.690373 7.937576 6.609355 35 H 8.038234 8.858726 8.655804 7.581744 6.610527 36 H 6.244451 7.311356 7.309761 6.235525 4.948751 37 H 2.926240 4.256596 5.285913 5.303285 4.303235 38 H 1.084525 2.131928 3.385364 3.870513 3.400482 39 H 2.147729 1.084042 2.155561 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609021 9.726995 9.768402 8.695791 7.430424 43 H 8.481483 9.702594 9.978562 9.090948 7.778191 31 32 33 34 35 31 C 0.000000 32 H 15.036656 0.000000 33 H 13.469522 4.163366 0.000000 34 H 10.079692 5.524247 6.068531 0.000000 35 H 9.762661 8.060102 7.049499 4.189892 0.000000 36 H 8.627188 6.889807 4.887915 3.980460 5.092432 37 H 6.626447 9.743840 9.777979 5.032203 7.444349 38 H 4.584407 11.783614 11.266192 6.953022 8.479460 39 H 2.673774 14.058536 13.157749 9.085252 9.811635 40 H 2.675435 13.216636 11.232012 8.522283 7.679905 41 H 4.599264 10.741102 8.923787 6.170467 5.859703 42 H 11.075177 5.193274 2.573656 4.776636 6.230788 43 H 11.339731 4.807812 3.535401 4.762997 7.301816 36 37 38 39 40 36 H 0.000000 37 H 5.549446 0.000000 38 H 6.585213 2.284110 0.000000 39 H 8.302915 4.712429 2.456400 0.000000 40 H 6.564846 6.320954 4.954605 4.299222 0.000000 41 H 4.165117 4.771864 4.293353 4.954500 2.479074 42 H 2.498141 7.499390 8.825807 10.684651 8.971261 43 H 3.209687 6.966427 8.491391 10.557115 9.544188 41 42 43 41 H 0.000000 42 H 6.631347 0.000000 43 H 7.174264 1.778603 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): 0.3240876 0.0641934 0.0618321 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 2862.2134924742 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 = 2862.1794002508 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000011 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1800 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 2103 1841. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001178 -0.000000296 0.000000107 2 9 -0.000000258 -0.000001766 0.000000042 3 9 -0.000001159 0.000000690 -0.000000066 4 8 0.000001034 0.000000329 0.000000025 5 1 0.000001042 0.000000588 0.000000143 6 7 0.000000209 0.000001338 -0.000000081 7 7 0.000000694 0.000000930 0.000000057 8 7 0.000000259 0.000001209 -0.000000113 9 7 -0.000000011 0.000000072 0.000000030 10 7 -0.000000838 -0.000001062 -0.000000019 11 6 0.000000542 0.000001130 0.000000111 12 6 -0.000000369 0.000001619 -0.000000112 13 6 0.000000171 0.000001341 0.000000008 14 6 0.000000349 0.000000548 -0.000000003 15 6 -0.000000226 0.000000186 0.000000091 16 6 -0.000000016 -0.000000658 -0.000000035 17 6 -0.000000458 -0.000001242 -0.000000048 18 6 -0.000001161 -0.000000852 -0.000000033 19 6 -0.000001349 -0.000000551 -0.000000050 20 6 -0.000000986 0.000000229 -0.000000205 21 6 0.000000051 0.000000492 -0.000000071 22 6 0.000000267 0.000000105 0.000000015 23 6 0.000001104 -0.000000546 0.000000164 24 6 0.000000477 -0.000000355 0.000000016 25 6 0.000000183 -0.000000516 -0.000000001 26 6 0.000000581 -0.000000783 0.000000053 27 6 0.000000373 -0.000001011 0.000000038 28 6 -0.000000333 -0.000000778 0.000000003 29 6 -0.000000759 -0.000000439 -0.000000151 30 6 -0.000000466 -0.000000335 -0.000000009 31 6 -0.000000590 -0.000000845 -0.000000005 32 1 0.000000971 0.000000847 0.000000089 33 1 -0.000000681 0.000001739 -0.000000099 34 1 0.000000528 -0.000000711 0.000000033 35 1 -0.000001523 -0.000001432 -0.000000051 36 1 -0.000000392 0.000000761 -0.000000037 37 1 0.000001579 -0.000000760 0.000000126 38 1 0.000001202 -0.000000755 0.000000127 39 1 0.000000713 -0.000001062 0.000000072 40 1 -0.000001302 -0.000000457 -0.000000093 41 1 -0.000000849 -0.000000211 -0.000000022 42 1 -0.000000333 0.000001537 -0.000000067 43 1 0.000000551 0.000001731 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001766 RMS 0.000000703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000049 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 76 174 DE= -2.46D-11 DEPred=-3.04D-11 R= 8.08D-01 Trust test= 8.08D-01 RLast= 9.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00305 0.00349 0.00490 0.00881 0.01182 Eigenvalues --- 0.01345 0.01572 0.01695 0.01738 0.01821 Eigenvalues --- 0.01958 0.01980 0.02016 0.02046 0.02107 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02209 Eigenvalues --- 0.02222 0.02241 0.02273 0.02354 0.02383 Eigenvalues --- 0.02507 0.02561 0.02602 0.02627 0.03089 Eigenvalues --- 0.03249 0.03948 0.04877 0.05538 0.05799 Eigenvalues --- 0.05828 0.06159 0.06550 0.07093 0.07550 Eigenvalues --- 0.07645 0.08097 0.09274 0.11184 0.12391 Eigenvalues --- 0.13281 0.15102 0.15779 0.15850 0.15911 Eigenvalues --- 0.15994 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16606 0.17428 0.19485 0.20611 0.21262 Eigenvalues --- 0.22005 0.22596 0.22872 0.23102 0.23858 Eigenvalues --- 0.24086 0.24530 0.24881 0.25005 0.25133 Eigenvalues --- 0.25906 0.26019 0.26465 0.26977 0.28127 Eigenvalues --- 0.29586 0.30011 0.31152 0.31341 0.32821 Eigenvalues --- 0.33284 0.33569 0.34404 0.34778 0.34961 Eigenvalues --- 0.35103 0.35232 0.35303 0.35414 0.35422 Eigenvalues --- 0.35475 0.35520 0.35697 0.35865 0.36032 Eigenvalues --- 0.36165 0.36496 0.37048 0.40663 0.42453 Eigenvalues --- 0.42552 0.43755 0.44737 0.45860 0.46599 Eigenvalues --- 0.47317 0.47955 0.48247 0.49960 0.50371 Eigenvalues --- 0.51015 0.52122 0.52830 0.53014 0.54280 Eigenvalues --- 0.55281 0.57255 0.57951 0.58775 0.60818 Eigenvalues --- 0.64517 0.68407 1.28545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-3.58994380D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.04692364D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29372 R2 3.24114 -0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 -0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.962890D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675952 5.266861 7.282235 2 9 0 -1.112112 8.030610 3.892209 3 9 0 3.895921 9.710000 3.958759 4 8 0 3.114751 5.646232 4.846707 5 1 0 3.306547 5.419898 3.914990 6 7 0 5.274105 7.430742 0.934995 7 7 0 4.410506 6.014521 2.459431 8 7 0 4.980443 7.078954 3.073789 9 7 0 2.050514 7.512679 8.466841 10 7 0 -0.484148 9.387375 15.401920 11 6 0 4.610247 6.276181 1.179769 12 6 0 5.484042 7.909617 2.148432 13 6 0 4.949455 7.185152 4.522145 14 6 0 3.544679 6.939809 5.041684 15 6 0 2.434310 8.036710 4.932845 16 6 0 1.071788 7.565202 4.585910 17 6 0 0.122045 8.444057 4.215675 18 6 0 0.362440 9.864348 4.399295 19 6 0 1.650026 10.255204 4.347606 20 6 0 2.671525 9.404774 4.441683 21 6 0 3.085493 7.562561 6.293819 22 6 0 2.306304 6.890295 7.353247 23 6 0 1.026393 5.483213 8.854802 24 6 0 1.324877 6.728195 9.334690 25 6 0 0.937752 7.281967 10.646722 26 6 0 0.400391 6.469925 11.652744 27 6 0 0.030967 7.006647 12.875476 28 6 0 0.201123 8.375249 13.112435 29 6 0 0.743929 9.195425 12.117802 30 6 0 1.108012 8.648376 10.897410 31 6 0 -0.177902 8.935548 14.378860 32 1 0 4.264351 5.609169 0.403786 33 1 0 5.980237 8.834824 2.399907 34 1 0 0.846362 6.508842 4.649413 35 1 0 -0.458763 10.489139 4.744719 36 1 0 3.720699 8.340017 6.705879 37 1 0 0.459375 4.694680 9.327255 38 1 0 0.277577 5.404646 11.490597 39 1 0 -0.383042 6.371212 13.650050 40 1 0 0.876401 10.255198 12.304030 41 1 0 1.529307 9.276665 10.121830 42 1 0 5.323218 8.167806 4.797221 43 1 0 5.598902 6.417474 4.951386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186895 0.000000 3 F 5.976223 5.282534 0.000000 4 O 2.854096 4.945978 4.232362 0.000000 5 H 3.744409 5.132336 4.330618 0.977809 0.000000 6 N 7.610292 7.063194 4.029585 4.811317 4.098188 7 N 5.594303 6.051180 4.021113 2.741114 1.921186 8 N 5.649280 6.220505 2.980229 2.945630 2.502401 9 N 2.566571 5.585492 5.343833 4.209703 5.164949 10 N 9.358095 11.606404 12.257039 11.762684 12.730271 11 C 6.846088 6.571206 4.474837 4.009960 3.148697 12 C 6.916766 6.823829 3.006791 4.244660 3.749789 13 C 4.691883 6.152578 2.793241 2.416558 2.486746 14 C 3.363178 4.919028 2.995005 1.377024 1.906902 15 C 3.710365 3.695953 2.425912 2.486927 2.940158 16 C 3.594100 2.338214 3.601278 2.814988 3.169638 17 C 4.681131 1.341161 3.988828 4.145155 4.401931 18 C 5.583327 2.407081 3.564180 5.056471 5.353078 19 C 5.787597 3.575697 2.343607 4.861804 5.129464 20 C 5.116857 4.062777 1.351119 3.806196 4.069385 21 C 2.869497 4.858672 3.274262 2.401521 3.209158 22 C 1.742964 4.996466 4.690434 2.912735 3.870939 23 C 1.715139 5.974091 7.076097 4.522459 5.441034 24 C 2.543880 6.103753 6.663487 4.951392 5.917078 25 C 3.990660 7.098300 7.705515 6.407428 7.375277 26 C 4.709115 8.059113 9.050647 7.373490 8.331935 27 C 6.084174 9.113409 10.087310 8.707559 9.671479 28 C 6.769669 9.319653 9.961067 9.179271 10.147450 29 C 6.299602 8.512466 8.761839 8.431275 9.386573 30 C 4.982639 7.374513 7.552771 7.046338 8.000676 31 C 8.201105 10.567001 11.214915 10.607691 11.575567 32 H 7.357313 6.851191 5.439705 4.589390 3.644416 33 H 7.422558 7.292128 2.745965 4.936087 4.594106 34 H 3.026960 2.593213 4.474843 2.434874 2.788850 35 H 6.186128 2.682910 4.493112 6.019481 6.368925 36 H 3.735969 5.600762 3.074772 3.328689 4.060502 37 H 2.447357 6.567932 8.110736 5.294506 6.158323 38 H 4.436749 8.158580 9.399844 7.228360 8.158720 39 H 6.782927 9.924747 11.107571 9.500473 10.454159 40 H 7.123286 8.925341 8.891472 9.047897 9.983071 41 H 4.915621 6.880256 6.616047 6.597014 7.520511 42 H 5.281414 6.500103 2.262423 3.352329 3.520837 43 H 4.705987 6.982963 3.837470 2.603224 2.706320 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193104 6.625936 6.152854 0.000000 10 N 15.693240 14.242254 13.681132 7.618025 0.000000 11 C 1.354116 1.321324 2.090168 7.821930 15.424072 12 C 1.321297 2.200134 1.341604 7.202012 14.610202 13 C 3.610174 2.432207 1.452574 4.906298 12.358937 14 C 4.482948 2.876430 2.439957 3.780531 11.382289 15 C 4.941097 3.756645 3.294872 3.593193 10.951859 16 C 5.568368 4.251301 4.219067 4.002786 11.078237 17 C 6.191396 5.232393 5.174112 4.760133 11.242304 18 C 6.484463 5.913635 5.553498 4.992481 11.045450 19 C 5.723413 5.400819 4.775233 4.964869 11.291841 20 C 4.792399 4.295020 3.551292 4.490832 11.405497 21 C 5.790025 4.342190 3.767399 2.407426 9.951371 22 C 7.091818 5.398527 5.049790 1.301108 8.877114 23 C 9.195611 7.255018 7.183384 2.306094 7.771034 24 C 9.308321 7.569652 7.258449 1.376635 6.866956 25 C 10.636904 8.983217 8.586844 2.458322 5.391330 26 C 11.812975 10.040191 9.744037 3.736337 4.832209 27 C 13.047813 11.342781 10.980692 4.875520 3.509434 28 C 13.225629 11.695232 11.193600 5.074033 2.595330 29 C 12.193924 10.809537 10.208902 4.227093 3.511473 30 C 10.866861 9.436268 8.869490 2.843551 4.834429 31 C 14.585140 13.101858 12.564238 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575389 16.179218 33 H 2.148496 3.228266 2.129973 7.348366 14.530861 34 H 5.852496 4.212303 4.460745 4.126794 11.210380 35 H 7.532168 6.996751 6.633727 5.386091 10.714031 36 H 6.045077 4.890408 4.045901 2.564175 9.715905 37 H 10.054735 8.032461 8.076550 3.348605 7.733898 38 H 11.852893 9.950629 9.785852 4.090257 5.633898 39 H 13.957024 12.179297 11.879611 5.838732 3.489487 40 H 12.512885 11.286690 10.589099 4.860449 3.493012 41 H 10.091029 8.812222 8.149549 2.474326 5.652045 42 H 3.932234 3.306802 2.067198 4.960434 12.152057 43 H 4.154949 2.790071 2.084566 5.113605 12.451404 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615600 1.517732 0.000000 15 C 4.681853 4.131583 2.686965 1.564595 0.000000 16 C 5.077801 5.052515 3.896768 2.591145 1.482953 17 C 5.836126 5.771493 4.998265 3.828769 2.454961 18 C 6.425275 5.926058 5.313557 4.369466 2.813820 19 C 5.884788 5.003781 4.510201 3.881146 2.424731 20 C 4.918010 3.924888 3.181534 2.682993 1.472789 21 C 5.489368 4.801845 2.599157 1.471908 1.581489 22 C 6.617940 6.182810 3.884370 2.622851 2.681231 23 C 8.507582 8.410319 6.087604 4.796176 4.887159 24 C 8.803449 8.386699 6.042100 4.837582 4.724330 25 C 10.204021 9.658345 7.322130 6.191090 5.954638 26 C 11.289094 10.874197 8.488285 7.335765 7.193656 27 C 12.581453 12.067347 9.695439 8.585973 8.361966 28 C 12.893215 12.179302 9.887167 8.853071 8.485719 29 C 11.962900 11.113519 8.911883 7.937471 7.471520 30 C 10.598373 9.810200 7.585626 6.568567 6.140785 31 C 14.290368 13.516416 11.247600 10.248094 9.841685 32 H 1.080138 3.134247 4.462508 4.878384 5.454758 33 H 3.148375 1.079562 2.878858 4.062267 4.430164 34 H 5.124392 5.452078 4.160404 2.760529 2.221777 35 H 7.493514 6.979367 6.341505 5.358496 3.797324 36 H 5.965619 4.905604 2.759031 2.181997 2.211434 37 H 9.279678 9.333735 7.032237 5.738103 5.863479 38 H 11.218056 10.984453 8.576478 7.390477 7.388056 39 H 13.433163 13.002945 10.602673 9.479148 9.311338 40 H 12.390455 11.395976 9.304444 8.417433 7.853861 41 H 9.922477 9.004655 6.886821 5.943946 5.411292 42 H 4.143976 2.666197 1.086726 2.175073 2.895060 43 H 3.901602 3.177457 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640449 3.725284 4.037631 3.619204 2.644905 22 C 3.104462 4.126684 4.620544 4.559297 3.864349 23 C 4.749756 5.577270 6.283846 6.593605 6.128680 24 C 4.828618 5.531302 5.926201 6.116904 5.737513 25 C 6.068908 6.585909 6.784543 7.001880 6.783420 26 C 7.182656 7.699654 8.008499 8.321956 8.109919 27 C 8.373303 8.778759 8.951088 9.268173 9.157097 28 C 8.609057 8.897377 8.840941 9.080515 9.074400 29 C 7.713270 7.962092 7.756825 7.894307 7.917213 30 C 6.403875 6.757179 6.652816 6.765767 6.685291 31 C 9.967018 10.179483 10.037248 10.281481 10.348279 32 H 5.613259 6.302839 7.021079 6.631294 5.766136 33 H 5.521179 6.145577 6.051208 4.955980 3.929538 34 H 1.082010 2.111355 3.399436 3.843461 3.429401 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377470 4.349921 3.676558 2.713126 37 H 5.576317 6.348218 7.142805 7.558702 7.137746 38 H 7.278288 7.885854 8.377511 8.742645 8.450988 39 H 9.257471 9.672602 9.916360 10.283686 10.164983 40 H 8.175795 8.322906 7.931062 7.993945 8.109388 41 H 5.812473 6.128318 5.869782 5.857795 5.795268 42 H 4.299121 5.240869 5.257939 4.248732 2.947537 43 H 4.684614 5.885938 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032154 2.508934 1.400089 27 C 7.277183 5.973751 4.413338 3.780067 2.421860 28 C 7.448059 6.309129 5.212714 4.271647 2.796002 29 C 6.485981 5.518661 4.950503 3.764364 2.421356 30 C 5.126644 4.133744 3.767913 2.485200 1.399609 31 C 8.826253 7.727455 6.624512 5.707398 4.231768 32 H 6.316481 7.332820 9.050962 9.468568 10.898728 33 H 5.016048 6.466418 8.799973 8.614028 9.790198 34 H 2.971212 3.096394 4.332392 4.714755 6.047627 35 H 4.850394 5.234663 6.645131 6.196282 6.860747 36 H 1.085227 2.126333 4.476436 3.904943 4.939080 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288680 4.841544 2.741225 2.737983 2.161548 39 H 8.219743 6.866713 5.076362 4.654756 3.404988 40 H 6.946439 6.154465 5.889950 4.632262 3.404487 41 H 4.473649 3.736781 4.030950 2.675085 2.145756 42 H 2.759264 4.155368 6.491048 6.216739 7.364353 43 H 3.070924 4.102890 6.084188 6.130024 7.410164 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786153 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925190 13.244529 13.626107 12.746481 11.371693 33 H 11.060851 12.184974 12.180625 11.044747 9.796984 34 H 7.017624 8.281352 8.690371 7.937573 6.609352 35 H 8.038223 8.858713 8.655787 7.581723 6.610507 36 H 6.244450 7.311356 7.309761 6.235527 4.948752 37 H 2.926239 4.256595 5.285913 5.303285 4.303235 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609020 9.726995 9.768402 8.695792 7.430425 43 H 8.481478 9.702589 9.978558 9.090946 7.778189 31 32 33 34 35 31 C 0.000000 32 H 15.036659 0.000000 33 H 13.469526 4.163366 0.000000 34 H 10.079690 5.524256 6.068537 0.000000 35 H 9.762643 8.060124 7.049512 4.189893 0.000000 36 H 8.627188 6.889809 4.887918 3.980461 5.092423 37 H 6.626446 9.743841 9.777979 5.032211 7.444352 38 H 4.584407 11.783615 11.266193 6.953025 8.479454 39 H 2.673774 14.058537 13.157751 9.085254 9.811625 40 H 2.675435 13.216641 11.232019 8.522279 7.679881 41 H 4.599264 10.741106 8.923794 6.170462 5.859679 42 H 11.075178 5.193274 2.573655 4.776636 6.230782 43 H 11.339728 4.807812 3.535399 4.763000 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549444 0.000000 38 H 6.585212 2.284108 0.000000 39 H 8.302914 4.712428 2.456400 0.000000 40 H 6.564848 6.320954 4.954605 4.299223 0.000000 41 H 4.165120 4.771865 4.293353 4.954500 2.479074 42 H 2.498140 7.499386 8.825805 10.684649 8.971263 43 H 3.209683 6.966419 8.491384 10.557109 9.544187 41 42 43 41 H 0.000000 42 H 6.631349 0.000000 43 H 7.174264 1.778603 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): 0.3240874 0.0641934 0.0618321 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 2862.2132267077 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 = 2862.1791344923 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1800 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3026 904. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.33D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001222 -0.000000134 0.000000062 2 9 -0.000000244 -0.000001789 -0.000000005 3 9 -0.000001049 0.000000782 -0.000000109 4 8 0.000000939 0.000000411 0.000000106 5 1 0.000001073 0.000000459 0.000000001 6 7 -0.000000055 0.000001336 0.000000044 7 7 0.000000798 0.000001017 0.000000076 8 7 0.000000244 0.000001294 -0.000000023 9 7 0.000000121 -0.000000036 -0.000000062 10 7 -0.000000801 -0.000001045 -0.000000085 11 6 0.000000608 0.000001043 -0.000000104 12 6 -0.000000219 0.000001539 -0.000000023 13 6 0.000000229 0.000001326 -0.000000051 14 6 0.000000365 0.000000629 0.000000052 15 6 -0.000000360 -0.000000012 -0.000000025 16 6 0.000000045 -0.000000698 0.000000031 17 6 -0.000000485 -0.000001014 0.000000035 18 6 -0.000001290 -0.000001162 -0.000000094 19 6 -0.000001482 -0.000000237 -0.000000131 20 6 -0.000000851 0.000000129 0.000000045 21 6 -0.000000040 0.000000467 -0.000000018 22 6 0.000000405 0.000000076 0.000000025 23 6 0.000000993 -0.000000559 0.000000091 24 6 0.000000510 -0.000000318 0.000000062 25 6 0.000000197 -0.000000513 0.000000040 26 6 0.000000596 -0.000000727 0.000000115 27 6 0.000000361 -0.000000975 -0.000000008 28 6 -0.000000316 -0.000000773 -0.000000036 29 6 -0.000000711 -0.000000521 -0.000000111 30 6 -0.000000482 -0.000000329 -0.000000021 31 6 -0.000000660 -0.000000868 0.000000103 32 1 0.000000917 0.000000837 0.000000055 33 1 -0.000000698 0.000001780 -0.000000105 34 1 0.000000534 -0.000000730 0.000000087 35 1 -0.000001478 -0.000001438 -0.000000118 36 1 -0.000000378 0.000000774 -0.000000059 37 1 0.000001478 -0.000000778 0.000000124 38 1 0.000001159 -0.000000786 0.000000104 39 1 0.000000686 -0.000001045 0.000000079 40 1 -0.000001296 -0.000000441 -0.000000074 41 1 -0.000000830 -0.000000207 -0.000000040 42 1 -0.000000307 0.000001539 -0.000000065 43 1 0.000000551 0.000001699 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001789 RMS 0.000000699 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 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 76 175 DE= 2.32D-11 DEPred=-4.96D-12 R=-4.67D+00 Trust test=-4.67D+00 RLast= 3.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-2.83845821D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487808D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 -0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 -0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 -0.00000 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R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 0.00000 0.00000 0.00000 0.00000 1.55291 A2 1.86620 0.00000 0.00000 -0.00000 -0.00000 1.86620 A3 1.79354 0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 -0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 -0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 -0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 -0.00000 0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90440 0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 -0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 -0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 -0.00000 0.00000 -0.00000 -0.00000 2.00480 A24 2.11732 0.00000 0.00000 -0.00000 -0.00000 2.11732 A25 2.10779 0.00000 0.00000 0.00000 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D96 3.13519 -0.00000 0.00000 0.00000 0.00000 3.13519 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D100 -0.01126 0.00000 0.00000 -0.00000 -0.00000 -0.01126 D101 -0.00155 0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.411135D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675945 5.266862 7.282235 2 9 0 -1.112103 8.030597 3.892190 3 9 0 3.895927 9.710001 3.958777 4 8 0 3.114755 5.646230 4.846710 5 1 0 3.306548 5.419898 3.914992 6 7 0 5.274092 7.430753 0.934997 7 7 0 4.410502 6.014527 2.459430 8 7 0 4.980442 7.078957 3.073791 9 7 0 2.050518 7.512676 8.466845 10 7 0 -0.484145 9.387378 15.401922 11 6 0 4.610236 6.276192 1.179768 12 6 0 5.484036 7.909624 2.148434 13 6 0 4.949458 7.185150 4.522147 14 6 0 3.544682 6.939807 5.041688 15 6 0 2.434312 8.036708 4.932849 16 6 0 1.071793 7.565196 4.585908 17 6 0 0.122051 8.444048 4.215663 18 6 0 0.362442 9.864340 4.399279 19 6 0 1.650027 10.255200 4.347599 20 6 0 2.671527 9.404772 4.441688 21 6 0 3.085496 7.562558 6.293822 22 6 0 2.306306 6.890293 7.353250 23 6 0 1.026385 5.483215 8.854801 24 6 0 1.324876 6.728195 9.334692 25 6 0 0.937753 7.281967 10.646725 26 6 0 0.400389 6.469926 11.652745 27 6 0 0.030966 7.006649 12.875478 28 6 0 0.201125 8.375250 13.112437 29 6 0 0.743934 9.195425 12.117805 30 6 0 1.108017 8.648375 10.897413 31 6 0 -0.177900 8.935549 14.378862 32 1 0 4.264335 5.609183 0.403784 33 1 0 5.980231 8.834830 2.399910 34 1 0 0.846368 6.508837 4.649415 35 1 0 -0.458766 10.489131 4.744692 36 1 0 3.720701 8.340015 6.705882 37 1 0 0.459362 4.694684 9.327253 38 1 0 0.277572 5.404648 11.490598 39 1 0 -0.383046 6.371214 13.650051 40 1 0 0.876408 10.255197 12.304033 41 1 0 1.529313 9.276664 10.121833 42 1 0 5.323223 8.167802 4.797225 43 1 0 5.598905 6.417470 4.951384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186892 0.000000 3 F 5.976217 5.282537 0.000000 4 O 2.854098 4.945972 4.232362 0.000000 5 H 3.744411 5.132324 4.330620 0.977809 0.000000 6 N 7.610291 7.063165 4.029585 4.811316 4.098188 7 N 5.594305 6.051157 4.021114 2.741114 1.921186 8 N 5.649282 6.220490 2.980229 2.945630 2.502402 9 N 2.566571 5.585506 5.343823 4.209703 5.164949 10 N 9.358096 11.606425 12.257025 11.762685 12.730272 11 C 6.846087 6.571174 4.474838 4.009960 3.148697 12 C 6.916766 6.823809 3.006790 4.244660 3.749789 13 C 4.691887 6.152572 2.793239 2.416558 2.486746 14 C 3.363179 4.919026 2.995003 1.377024 1.906902 15 C 3.710361 3.695953 2.425911 2.486927 2.940157 16 C 3.594095 2.338214 3.601280 2.814985 3.169632 17 C 4.681128 1.341161 3.988831 4.145151 4.401921 18 C 5.583326 2.407080 3.564181 5.056469 5.353071 19 C 5.787596 3.575698 2.343607 4.861804 5.129460 20 C 5.116853 4.062777 1.351119 3.806196 4.069384 21 C 2.869497 4.858676 3.274255 2.401521 3.209157 22 C 1.742964 4.996473 4.690427 2.912735 3.870939 23 C 1.715139 5.974094 7.076089 4.522461 5.441036 24 C 2.543879 6.103765 6.663478 4.951393 5.917078 25 C 3.990660 7.098316 7.705504 6.407429 7.375278 26 C 4.709116 8.059128 9.050637 7.373492 8.331936 27 C 6.084175 9.113426 10.087299 8.707560 9.671480 28 C 6.769670 9.319673 9.961055 9.179272 10.147451 29 C 6.299602 8.512487 8.761826 8.431275 9.386573 30 C 4.982639 7.374533 7.552759 7.046338 8.000676 31 C 8.201105 10.567022 11.214901 10.607691 11.575568 32 H 7.357311 6.851153 5.439706 4.589390 3.644415 33 H 7.422558 7.292112 2.745963 4.936087 4.594107 34 H 3.026952 2.593213 4.474846 2.434871 2.788844 35 H 6.186130 2.682908 4.493112 6.019481 6.368918 36 H 3.735970 5.600767 3.074761 3.328689 4.060502 37 H 2.447358 6.567931 8.110728 5.294508 6.158325 38 H 4.436750 8.158591 9.399834 7.228362 8.158722 39 H 6.782928 9.924763 11.107560 9.500475 10.454161 40 H 7.123286 8.925364 8.891458 9.047897 9.983071 41 H 4.915620 6.880277 6.616034 6.597014 7.520511 42 H 5.281417 6.500103 2.262420 3.352329 3.520837 43 H 4.705994 6.982957 3.837468 2.603222 2.706318 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193100 6.625934 6.152853 0.000000 10 N 15.693234 14.242253 13.681130 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821927 15.424067 12 C 1.321297 2.200134 1.341604 7.202008 14.610197 13 C 3.610174 2.432207 1.452574 4.906299 12.358938 14 C 4.482945 2.876428 2.439956 3.780530 11.382289 15 C 4.941088 3.756640 3.294869 3.593193 10.951858 16 C 5.568353 4.251289 4.219059 4.002790 11.078241 17 C 6.191370 5.232374 5.174099 4.760146 11.242318 18 C 6.484436 5.913617 5.553486 4.992496 11.045467 19 C 5.723391 5.400807 4.775225 4.964878 11.291849 20 C 4.792388 4.295014 3.551288 4.490832 11.405494 21 C 5.790020 4.342188 3.767398 2.407425 9.951371 22 C 7.091815 5.398526 5.049789 1.301108 8.877114 23 C 9.195609 7.255019 7.183386 2.306094 7.771034 24 C 9.308318 7.569652 7.258449 1.376635 6.866956 25 C 10.636900 8.983217 8.586843 2.458322 5.391331 26 C 11.812972 10.040191 9.744038 3.736337 4.832209 27 C 13.047810 11.342781 10.980693 4.875520 3.509434 28 C 13.225624 11.695231 11.193599 5.074033 2.595330 29 C 12.193917 10.809534 10.208900 4.227093 3.511473 30 C 10.866855 9.436266 8.869488 2.843551 4.834429 31 C 14.585134 13.101857 12.564237 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575385 16.179213 33 H 2.148496 3.228266 2.129973 7.348363 14.530856 34 H 5.852485 4.212295 4.460739 4.126796 11.210382 35 H 7.532138 6.996733 6.633715 5.386113 10.714059 36 H 6.045073 4.890406 4.045900 2.564174 9.715904 37 H 10.054733 8.032464 8.076553 3.348605 7.733899 38 H 11.852892 9.950630 9.785854 4.090257 5.633898 39 H 13.957021 12.179298 11.879612 5.838732 3.489487 40 H 12.512877 11.286687 10.589096 4.860449 3.493012 41 H 10.091022 8.812219 8.149546 2.474326 5.652045 42 H 3.932234 3.306802 2.067198 4.960434 12.152057 43 H 4.154950 2.790071 2.084566 5.113609 12.451409 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060814 3.615599 1.517732 0.000000 15 C 4.681845 4.131577 2.686966 1.564596 0.000000 16 C 5.077785 5.052504 3.896766 2.591144 1.482953 17 C 5.836100 5.771475 4.998261 3.828768 2.454961 18 C 6.425249 5.926040 5.313556 4.369467 2.813820 19 C 5.884769 5.003766 4.510202 3.881148 2.424732 20 C 4.918000 3.924880 3.181535 2.682993 1.472789 21 C 5.489364 4.801842 2.599158 1.471907 1.581489 22 C 6.617938 6.182808 3.884372 2.622852 2.681231 23 C 8.507581 8.410319 6.087608 4.796177 4.887156 24 C 8.803447 8.386697 6.042102 4.837583 4.724329 25 C 10.204018 9.658343 7.322131 6.191090 5.954637 26 C 11.289092 10.874195 8.488287 7.335765 7.193654 27 C 12.581451 12.067344 9.695441 8.585974 8.361965 28 C 12.893211 12.179298 9.887168 8.853071 8.485718 29 C 11.962896 11.113514 8.911883 7.937471 7.471520 30 C 10.598369 9.810195 7.585626 6.568567 6.140784 31 C 14.290364 13.516412 11.247601 10.248094 9.841684 32 H 1.080138 3.134247 4.462508 4.878382 5.454749 33 H 3.148375 1.079562 2.878859 4.062266 4.430160 34 H 5.124381 5.452071 4.160402 2.760528 2.221777 35 H 7.493485 6.979348 6.341506 5.358498 3.797325 36 H 5.965616 4.905601 2.759032 2.181997 2.211434 37 H 9.279678 9.333735 7.032242 5.738104 5.863475 38 H 11.218056 10.984452 8.576481 7.390478 7.388054 39 H 13.433162 13.002943 10.602675 9.479149 9.311336 40 H 12.390449 11.395970 9.304444 8.417432 7.853860 41 H 9.922472 9.004650 6.886821 5.943946 5.411291 42 H 4.143976 2.666197 1.086726 2.175073 2.895063 43 H 3.901603 3.177459 1.093325 2.121514 3.554845 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452147 0.000000 19 C 2.761750 2.373265 1.346595 0.000000 20 C 2.442128 2.733844 2.354756 1.332495 0.000000 21 C 2.640450 3.725288 4.037638 3.619209 2.644905 22 C 3.104464 4.126691 4.620553 4.559303 3.864348 23 C 4.749753 5.577271 6.283849 6.593605 6.128676 24 C 4.828620 5.531311 5.926212 6.116909 5.737510 25 C 6.068911 6.585921 6.784557 7.001887 6.783418 26 C 7.182659 7.699664 8.008512 8.321962 8.109916 27 C 8.373306 8.778770 8.951102 9.268180 9.157094 28 C 8.609061 8.897391 8.840958 9.080523 9.074397 29 C 7.713275 7.962107 7.756844 7.894316 7.917210 30 C 6.403880 6.757193 6.652834 6.765776 6.685289 31 C 9.967023 10.179497 10.037265 10.281489 10.348277 32 H 5.613241 6.302809 7.021048 6.631271 5.766125 33 H 5.521170 6.145563 6.051192 4.955968 3.929531 34 H 1.082010 2.111355 3.399435 3.843462 3.429402 35 H 3.304121 2.190795 1.088143 2.158567 3.326617 36 H 3.480136 4.377475 4.349930 3.676564 2.713125 37 H 5.576312 6.348217 7.142805 7.558701 7.137741 38 H 7.278289 7.885862 8.377521 8.742649 8.450985 39 H 9.257474 9.672612 9.916373 10.283692 10.164981 40 H 8.175801 8.322923 7.931082 7.993955 8.109386 41 H 5.812478 6.128334 5.869802 5.857805 5.795266 42 H 4.299122 5.240870 5.257942 4.248737 2.947540 43 H 4.684612 5.885935 6.293352 5.539528 4.213467 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032155 2.508934 1.400089 27 C 7.277183 5.973752 4.413338 3.780067 2.421860 28 C 7.448059 6.309129 5.212714 4.271647 2.796002 29 C 6.485981 5.518661 4.950502 3.764364 2.421356 30 C 5.126644 4.133744 3.767913 2.485200 1.399609 31 C 8.826252 7.727456 6.624512 5.707399 4.231768 32 H 6.316477 7.332817 9.050960 9.468565 10.898724 33 H 5.016046 6.466416 8.799973 8.614026 9.790195 34 H 2.971211 3.096393 4.332387 4.714754 6.047628 35 H 4.850404 5.234676 6.645139 6.196299 6.860769 36 H 1.085227 2.126333 4.476437 3.904943 4.939079 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288680 4.841544 2.741226 2.737984 2.161548 39 H 8.219743 6.866713 5.076362 4.654756 3.404989 40 H 6.946439 6.154465 5.889949 4.632262 3.404487 41 H 4.473649 3.736781 4.030950 2.675085 2.145756 42 H 2.759266 4.155369 6.491051 6.216740 7.364354 43 H 3.070927 4.102893 6.084195 6.130029 7.410169 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925187 13.244526 13.626102 12.746476 11.371688 33 H 11.060849 12.184971 12.180621 11.044742 9.796979 34 H 7.017624 8.281353 8.690372 7.937575 6.609354 35 H 8.038244 8.858736 8.655814 7.581752 6.610535 36 H 6.244450 7.311355 7.309760 6.235525 4.948751 37 H 2.926240 4.256596 5.285913 5.303285 4.303235 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871143 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609021 9.726995 9.768402 8.695792 7.430425 43 H 8.481484 9.702595 9.978563 9.090950 7.778193 31 32 33 34 35 31 C 0.000000 32 H 15.036654 0.000000 33 H 13.469522 4.163366 0.000000 34 H 10.079692 5.524243 6.068531 0.000000 35 H 9.762671 8.060090 7.049496 4.189892 0.000000 36 H 8.627188 6.889805 4.887915 3.980460 5.092436 37 H 6.626447 9.743840 9.777979 5.032205 7.444356 38 H 4.584407 11.783614 11.266192 6.953024 8.479470 39 H 2.673774 14.058535 13.157749 9.085254 9.811646 40 H 2.675435 13.216634 11.232012 8.522282 7.679912 41 H 4.599264 10.741100 8.923787 6.170465 5.859708 42 H 11.075178 5.193274 2.573656 4.776636 6.230788 43 H 11.339733 4.807813 3.535401 4.762997 7.301816 36 37 38 39 40 36 H 0.000000 37 H 5.549446 0.000000 38 H 6.585212 2.284110 0.000000 39 H 8.302914 4.712429 2.456400 0.000000 40 H 6.564847 6.320953 4.954605 4.299223 0.000000 41 H 4.165118 4.771864 4.293353 4.954500 2.479074 42 H 2.498141 7.499390 8.825807 10.684651 8.971262 43 H 3.209688 6.966428 8.491391 10.557115 9.544191 41 42 43 41 H 0.000000 42 H 6.631348 0.000000 43 H 7.174267 1.778603 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): 0.3240877 0.0641934 0.0618321 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 2862.2135370613 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 = 2862.1794448353 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000004 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2470. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3332 361. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2145 1827. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001189 -0.000000324 0.000000130 2 9 -0.000000239 -0.000001754 0.000000078 3 9 -0.000001153 0.000000750 -0.000000146 4 8 0.000000990 0.000000367 0.000000051 5 1 0.000001056 0.000000504 0.000000084 6 7 0.000000147 0.000001351 -0.000000030 7 7 0.000000694 0.000000947 0.000000002 8 7 0.000000206 0.000001297 -0.000000026 9 7 -0.000000036 0.000000065 0.000000058 10 7 -0.000000858 -0.000001037 0.000000019 11 6 0.000000596 0.000001043 0.000000104 12 6 -0.000000286 0.000001568 -0.000000113 13 6 0.000000168 0.000001332 -0.000000017 14 6 0.000000281 0.000000665 -0.000000007 15 6 -0.000000172 0.000000039 0.000000023 16 6 -0.000000028 -0.000000618 -0.000000035 17 6 -0.000000525 -0.000001284 -0.000000082 18 6 -0.000001152 -0.000000825 -0.000000009 19 6 -0.000001325 -0.000000512 -0.000000038 20 6 -0.000001010 0.000000266 -0.000000187 21 6 0.000000021 0.000000497 -0.000000044 22 6 0.000000312 0.000000090 0.000000022 23 6 0.000001177 -0.000000506 0.000000129 24 6 0.000000444 -0.000000364 0.000000001 25 6 0.000000191 -0.000000496 0.000000007 26 6 0.000000644 -0.000000737 0.000000066 27 6 0.000000375 -0.000000797 0.000000081 28 6 -0.000000361 -0.000000758 0.000000054 29 6 -0.000000809 -0.000000546 0.000000008 30 6 -0.000000513 -0.000000378 -0.000000012 31 6 -0.000000513 -0.000000977 -0.000000229 32 1 0.000000974 0.000000822 0.000000065 33 1 -0.000000683 0.000001768 -0.000000084 34 1 0.000000526 -0.000000770 0.000000032 35 1 -0.000001518 -0.000001430 -0.000000016 36 1 -0.000000380 0.000000794 -0.000000026 37 1 0.000001557 -0.000000773 0.000000130 38 1 0.000001186 -0.000000787 0.000000109 39 1 0.000000723 -0.000001051 0.000000056 40 1 -0.000001313 -0.000000477 -0.000000103 41 1 -0.000000835 -0.000000205 -0.000000055 42 1 -0.000000328 0.000001543 -0.000000051 43 1 0.000000577 0.000001694 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001768 RMS 0.000000703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000060 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= -2.23D-11 DEPred=-5.41D-12 R= 4.12D+00 Trust test= 4.12D+00 RLast= 3.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21264 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-6.93456638D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487772D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29373 R2 3.24114 -0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 -0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 -0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 0.00000 0.00000 -0.00000 -0.00000 2.95665 R22 2.78150 -0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80237 0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 -0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 0.00000 0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54470 -0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 -0.00000 0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 0.00000 0.00000 0.00000 0.00000 2.79109 R33 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 -0.00000 0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 -0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 -0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 -0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 -0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86620 -0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 -0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 -0.00000 0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A11 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A12 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 -0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90441 -0.00000 0.00000 -0.00000 -0.00000 1.90440 A18 1.95828 -0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A20 1.90840 0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 -0.00000 0.00000 0.00000 0.00000 1.97400 A22 2.01215 0.00000 0.00000 0.00000 0.00000 2.01216 A23 2.00480 0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11732 0.00000 0.00000 0.00000 0.00000 2.11733 A25 2.10779 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D96 3.13519 0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D100 -0.01126 -0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 -0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13371 -0.00000 0.00000 0.00000 0.00000 3.13371 D104 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 -0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.648087D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675960 5.266859 7.282235 2 9 0 -1.112119 8.030621 3.892233 3 9 0 3.895915 9.709999 3.958744 4 8 0 3.114750 5.646234 4.846704 5 1 0 3.306546 5.419899 3.914987 6 7 0 5.274110 7.430732 0.934991 7 7 0 4.410512 6.014514 2.459430 8 7 0 4.980444 7.078951 3.073786 9 7 0 2.050514 7.512680 8.466839 10 7 0 -0.484157 9.387375 15.401914 11 6 0 4.610255 6.276170 1.179767 12 6 0 5.484043 7.909613 2.148427 13 6 0 4.949454 7.185153 4.522141 14 6 0 3.544678 6.939810 5.041681 15 6 0 2.434310 8.036712 4.932844 16 6 0 1.071786 7.565206 4.585915 17 6 0 0.122041 8.444064 4.215691 18 6 0 0.362440 9.864355 4.399317 19 6 0 1.650026 10.255207 4.347618 20 6 0 2.671525 9.404776 4.441682 21 6 0 3.085495 7.562562 6.293817 22 6 0 2.306306 6.890295 7.353246 23 6 0 1.026400 5.483211 8.854801 24 6 0 1.324880 6.728195 9.334688 25 6 0 0.937752 7.281967 10.646720 26 6 0 0.400392 6.469925 11.652741 27 6 0 0.030966 7.006647 12.875473 28 6 0 0.201118 8.375249 13.112430 29 6 0 0.743923 9.195426 12.117798 30 6 0 1.108009 8.648376 10.897407 31 6 0 -0.177909 8.935548 14.378855 32 1 0 4.264362 5.609155 0.403786 33 1 0 5.980235 8.834821 2.399899 34 1 0 0.846359 6.508846 4.649415 35 1 0 -0.458758 10.489145 4.744751 36 1 0 3.720702 8.340018 6.705877 37 1 0 0.459384 4.694676 9.327256 38 1 0 0.277580 5.404645 11.490595 39 1 0 -0.383043 6.371211 13.650046 40 1 0 0.876393 10.255199 12.304024 41 1 0 1.529303 9.276666 10.121826 42 1 0 5.323216 8.167808 4.797215 43 1 0 5.598902 6.417478 4.951385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186894 0.000000 3 F 5.976227 5.282532 0.000000 4 O 2.854094 4.945982 4.232361 0.000000 5 H 3.744408 5.132347 4.330616 0.977809 0.000000 6 N 7.610291 7.063219 4.029585 4.811316 4.098187 7 N 5.594302 6.051203 4.021114 2.741114 1.921186 8 N 5.649278 6.220519 2.980229 2.945629 2.502401 9 N 2.566571 5.585474 5.343841 4.209702 5.164949 10 N 9.358095 11.606372 12.257050 11.762684 12.730271 11 C 6.846087 6.571235 4.474838 4.009960 3.148696 12 C 6.916764 6.823845 3.006790 4.244660 3.749787 13 C 4.691880 6.152583 2.793243 2.416558 2.486747 14 C 3.363177 4.919030 2.995007 1.377024 1.906902 15 C 3.710366 3.695953 2.425912 2.486926 2.940159 16 C 3.594102 2.338214 3.601276 2.814990 3.169644 17 C 4.681130 1.341161 3.988827 4.145158 4.401939 18 C 5.583325 2.407081 3.564180 5.056472 5.353086 19 C 5.787596 3.575696 2.343607 4.861804 5.129468 20 C 5.116858 4.062777 1.351119 3.806196 4.069386 21 C 2.869497 4.858668 3.274268 2.401521 3.209159 22 C 1.742964 4.996457 4.690440 2.912734 3.870939 23 C 1.715139 5.974081 7.076103 4.522458 5.441033 24 C 2.543880 6.103736 6.663494 4.951391 5.917077 25 C 3.990660 7.098277 7.705523 6.407427 7.375277 26 C 4.709115 8.059091 9.050655 7.373489 8.331934 27 C 6.084174 9.113384 10.087319 8.707559 9.671479 28 C 6.769669 9.319624 9.961077 9.179271 10.147450 29 C 6.299603 8.512437 8.761849 8.431274 9.386572 30 C 4.982639 7.374486 7.552781 7.046337 8.000676 31 C 8.201105 10.566971 11.214925 10.607690 11.575566 32 H 7.357313 6.851227 5.439706 4.589390 3.644415 33 H 7.422556 7.292139 2.745965 4.936086 4.594105 34 H 3.026963 2.593214 4.474841 2.434876 2.788855 35 H 6.186123 2.682910 4.493112 6.019481 6.368931 36 H 3.735969 5.600756 3.074782 3.328689 4.060503 37 H 2.447357 6.567923 8.110741 5.294504 6.158321 38 H 4.436749 8.158561 9.399851 7.228360 8.158719 39 H 6.782927 9.924722 11.107580 9.500472 10.454158 40 H 7.123286 8.925310 8.891483 9.047896 9.983071 41 H 4.915621 6.880230 6.616057 6.597014 7.520511 42 H 5.281412 6.500104 2.262426 3.352329 3.520837 43 H 4.705981 6.982968 3.837473 2.603226 2.706323 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193107 6.625937 6.152855 0.000000 10 N 15.693245 14.242256 13.681134 7.618026 0.000000 11 C 1.354116 1.321324 2.090168 7.821933 15.424075 12 C 1.321297 2.200134 1.341604 7.202014 14.610206 13 C 3.610174 2.432207 1.452574 4.906299 12.358939 14 C 4.482949 2.876431 2.439958 3.780531 11.382290 15 C 4.941103 3.756651 3.294875 3.593192 10.951857 16 C 5.568380 4.251314 4.219074 4.002779 11.078227 17 C 6.191417 5.232413 5.174124 4.760119 11.242281 18 C 6.484487 5.913655 5.553510 4.992465 11.045424 19 C 5.723431 5.400834 4.775242 4.964859 11.291826 20 C 4.792409 4.295029 3.551297 4.490831 11.405495 21 C 5.790028 4.342193 3.767401 2.407426 9.951372 22 C 7.091820 5.398528 5.049790 1.301108 8.877114 23 C 9.195611 7.255017 7.183383 2.306094 7.771034 24 C 9.308323 7.569653 7.258449 1.376635 6.866956 25 C 10.636907 8.983218 8.586845 2.458322 5.391330 26 C 11.812978 10.040191 9.744037 3.736337 4.832209 27 C 13.047816 11.342782 10.980693 4.875521 3.509433 28 C 13.225633 11.695233 11.193602 5.074033 2.595330 29 C 12.193929 10.809539 10.208904 4.227093 3.511474 30 C 10.866866 9.436271 8.869492 2.843551 4.834429 31 C 14.585145 13.101860 12.564241 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575392 16.179222 33 H 2.148496 3.228266 2.129973 7.348368 14.530866 34 H 5.852503 4.212313 4.460750 4.126790 11.210372 35 H 7.532194 6.996771 6.633738 5.386068 10.713994 36 H 6.045080 4.890410 4.045902 2.564176 9.715908 37 H 10.054734 8.032460 8.076548 3.348605 7.733897 38 H 11.852894 9.950628 9.785852 4.090258 5.633897 39 H 13.957026 12.179297 11.879611 5.838732 3.489486 40 H 12.512891 11.286693 10.589102 4.860449 3.493012 41 H 10.091035 8.812225 8.149552 2.474326 5.652045 42 H 3.932234 3.306802 2.067198 4.960435 12.152061 43 H 4.154948 2.790070 2.084566 5.113603 12.451404 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060818 3.615601 1.517732 0.000000 15 C 4.681861 4.131586 2.686964 1.564594 0.000000 16 C 5.077816 5.052522 3.896771 2.591146 1.482954 17 C 5.836151 5.771507 4.998268 3.828770 2.454961 18 C 6.425301 5.926073 5.313559 4.369466 2.813819 19 C 5.884808 5.003793 4.510202 3.881145 2.424730 20 C 4.918022 3.924894 3.181535 2.682993 1.472790 21 C 5.489371 4.801847 2.599156 1.471908 1.581489 22 C 6.617942 6.182811 3.884369 2.622851 2.681231 23 C 8.507581 8.410319 6.087602 4.796175 4.887159 24 C 8.803451 8.386700 6.042099 4.837582 4.724329 25 C 10.204023 9.658348 7.322130 6.191090 5.954637 26 C 11.289095 10.874199 8.488285 7.335765 7.193655 27 C 12.581455 12.067349 9.695439 8.585974 8.361965 28 C 12.893218 12.179306 9.887168 8.853072 8.485717 29 C 11.962904 11.113524 8.911885 7.937472 7.471519 30 C 10.598377 9.810203 7.585627 6.568568 6.140783 31 C 14.290371 13.516420 11.247601 10.248095 9.841683 32 H 1.080138 3.134247 4.462507 4.878386 5.454767 33 H 3.148375 1.079562 2.878858 4.062267 4.430166 34 H 5.124403 5.452083 4.160407 2.760530 2.221777 35 H 7.493541 6.979382 6.341505 5.358493 3.797322 36 H 5.965623 4.905606 2.759030 2.181998 2.211435 37 H 9.279677 9.333734 7.032235 5.738102 5.863479 38 H 11.218056 10.984454 8.576477 7.390477 7.388055 39 H 13.433164 13.002947 10.602673 9.479148 9.311337 40 H 12.390460 11.395981 9.304446 8.417433 7.853859 41 H 9.922482 9.004660 6.886823 5.943947 5.411290 42 H 4.143976 2.666197 1.086726 2.175073 2.895057 43 H 3.901601 3.177457 1.093325 2.121514 3.554842 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452149 0.000000 19 C 2.761748 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640448 3.725280 4.037625 3.619199 2.644906 22 C 3.104459 4.126676 4.620535 4.559291 3.864349 23 C 4.749753 5.577262 6.283837 6.593600 6.128680 24 C 4.828612 5.531289 5.926186 6.116895 5.737512 25 C 6.068900 6.585892 6.784523 7.001869 6.783419 26 C 7.182649 7.699637 8.008481 8.321946 8.109918 27 C 8.373295 8.778740 8.951067 9.268161 9.157095 28 C 8.609048 8.897357 8.840917 9.080502 9.074398 29 C 7.713260 7.962071 7.756800 7.894293 7.917211 30 C 6.403866 6.757159 6.652793 6.765754 6.685290 31 C 9.967008 10.179460 10.037223 10.281467 10.348277 32 H 5.613277 6.302869 7.021110 6.631317 5.766149 33 H 5.521183 6.145586 6.051218 4.955988 3.929541 34 H 1.082010 2.111355 3.399436 3.843460 3.429401 35 H 3.304121 2.190797 1.088143 2.158567 3.326617 36 H 3.480133 4.377466 4.349913 3.676552 2.713127 37 H 5.576315 6.348212 7.142798 7.558699 7.137747 38 H 7.278283 7.885840 8.377496 8.742636 8.450987 39 H 9.257464 9.672584 9.916340 10.283675 10.164982 40 H 8.175785 8.322883 7.931035 7.993930 8.109386 41 H 5.812463 6.128298 5.869758 5.857781 5.795266 42 H 4.299121 5.240869 5.257936 4.248729 2.947535 43 H 4.684617 5.885941 6.293352 5.539524 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032154 2.508934 1.400089 27 C 7.277183 5.973752 4.413337 3.780067 2.421860 28 C 7.448059 6.309130 5.212714 4.271647 2.796002 29 C 6.485982 5.518661 4.950503 3.764364 2.421356 30 C 5.126645 4.133744 3.767913 2.485200 1.399609 31 C 8.826253 7.727455 6.624512 5.707398 4.231768 32 H 6.316485 7.332823 9.050962 9.468570 10.898730 33 H 5.016050 6.466419 8.799973 8.614030 9.790201 34 H 2.971213 3.096393 4.332391 4.714751 6.047622 35 H 4.850385 5.234649 6.645118 6.196260 6.860719 36 H 1.085227 2.126334 4.476436 3.904944 4.939081 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288680 4.841544 2.741225 2.737984 2.161548 39 H 8.219744 6.866713 5.076361 4.654756 3.404988 40 H 6.946440 6.154465 5.889950 4.632262 3.404487 41 H 4.473650 3.736781 4.030950 2.675085 2.145756 42 H 2.759263 4.155367 6.491048 6.216739 7.364355 43 H 3.070921 4.102886 6.084183 6.130021 7.410162 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786153 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925191 13.244531 13.626110 12.746486 11.371697 33 H 11.060853 12.184977 12.180629 11.044752 9.796988 34 H 7.017619 8.281346 8.690364 7.937565 6.609345 35 H 8.038197 8.858683 8.655753 7.581687 6.610474 36 H 6.244451 7.311357 7.309763 6.235529 4.948754 37 H 2.926238 4.256595 5.285912 5.303285 4.303235 38 H 1.084525 2.131928 3.385363 3.870513 3.400482 39 H 2.147729 1.084041 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609022 9.726997 9.768405 8.695795 7.430428 43 H 8.481476 9.702587 9.978557 9.090945 7.778188 31 32 33 34 35 31 C 0.000000 32 H 15.036662 0.000000 33 H 13.469531 4.163366 0.000000 34 H 10.079682 5.524270 6.068539 0.000000 35 H 9.762607 8.060158 7.049522 4.189893 0.000000 36 H 8.627190 6.889813 4.887920 3.980461 5.092411 37 H 6.626446 9.743841 9.777978 5.032211 7.444341 38 H 4.584407 11.783615 11.266194 6.953021 8.479431 39 H 2.673774 14.058538 13.157754 9.085248 9.811596 40 H 2.675435 13.216646 11.232025 8.522271 7.679842 41 H 4.599264 10.741112 8.923798 6.170455 5.859644 42 H 11.075181 5.193274 2.573655 4.776636 6.230777 43 H 11.339727 4.807810 3.535399 4.763003 7.301810 36 37 38 39 40 36 H 0.000000 37 H 5.549444 0.000000 38 H 6.585213 2.284107 0.000000 39 H 8.302916 4.712427 2.456400 0.000000 40 H 6.564851 6.320954 4.954605 4.299223 0.000000 41 H 4.165123 4.771865 4.293353 4.954500 2.479074 42 H 2.498139 7.499385 8.825806 10.684652 8.971267 43 H 3.209679 6.966414 8.491382 10.557107 9.544187 41 42 43 41 H 0.000000 42 H 6.631352 0.000000 43 H 7.174263 1.778603 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): 0.3240874 0.0641934 0.0618321 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 2862.2131710881 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 = 2862.1790788775 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1307. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1219 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1910 71. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001222 -0.000000087 0.000000059 2 9 -0.000000287 -0.000001836 -0.000000080 3 9 -0.000001105 0.000000783 0.000000026 4 8 0.000000955 0.000000460 0.000000085 5 1 0.000001107 0.000000458 0.000000035 6 7 -0.000000117 0.000001330 -0.000000021 7 7 0.000000778 0.000001068 0.000000106 8 7 0.000000220 0.000001208 -0.000000025 9 7 0.000000173 -0.000000068 -0.000000052 10 7 -0.000000757 -0.000001055 -0.000000128 11 6 0.000000601 0.000001092 -0.000000116 12 6 -0.000000130 0.000001507 0.000000039 13 6 0.000000207 0.000001343 -0.000000016 14 6 0.000000406 0.000000576 0.000000024 15 6 -0.000000428 0.000000142 0.000000006 16 6 0.000000078 -0.000000715 0.000000096 17 6 -0.000000415 -0.000000922 0.000000082 18 6 -0.000001269 -0.000001278 -0.000000157 19 6 -0.000001410 -0.000000280 -0.000000145 20 6 -0.000000867 0.000000111 -0.000000016 21 6 0.000000001 0.000000434 -0.000000029 22 6 0.000000372 0.000000061 0.000000001 23 6 0.000000966 -0.000000523 0.000000103 24 6 0.000000493 -0.000000333 0.000000087 25 6 0.000000198 -0.000000501 0.000000051 26 6 0.000000612 -0.000000712 0.000000061 27 6 0.000000357 -0.000001089 -0.000000048 28 6 -0.000000275 -0.000000794 -0.000000108 29 6 -0.000000664 -0.000000468 -0.000000203 30 6 -0.000000486 -0.000000384 -0.000000056 31 6 -0.000000771 -0.000000770 0.000000356 32 1 0.000000883 0.000000852 0.000000042 33 1 -0.000000690 0.000001799 -0.000000110 34 1 0.000000516 -0.000000741 0.000000101 35 1 -0.000001511 -0.000001396 -0.000000174 36 1 -0.000000382 0.000000752 -0.000000070 37 1 0.000001459 -0.000000783 0.000000122 38 1 0.000001160 -0.000000791 0.000000102 39 1 0.000000675 -0.000001053 0.000000117 40 1 -0.000001295 -0.000000415 -0.000000055 41 1 -0.000000829 -0.000000203 -0.000000040 42 1 -0.000000311 0.000001533 -0.000000078 43 1 0.000000559 0.000001688 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001836 RMS 0.000000701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000492 RMS 0.000000084 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= 1.41D-11 DEPred=-1.65D-11 R=-8.55D-01 Trust test=-8.55D-01 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.40018428D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487830D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 -0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 -0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95665 -0.00000 0.00000 0.00001 0.00001 2.95666 R22 2.78150 0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 -0.00000 0.00000 -0.00000 -0.00000 2.80237 R24 2.78317 -0.00000 0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 0.00000 0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 -0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 -0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54470 R30 2.05629 -0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 -0.00000 0.00000 0.00000 0.00000 2.79109 R33 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 0.00000 0.00000 0.00000 0.00000 2.64334 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 0.00000 0.00000 0.00000 0.00000 1.55291 A2 1.86620 -0.00000 0.00000 -0.00000 -0.00000 1.86619 A3 1.79354 0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 -0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 -0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 0.00000 0.00000 -0.00000 -0.00000 2.12358 A12 1.92772 -0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 -0.00000 0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90440 0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 -0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 -0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01216 -0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11733 -0.00000 0.00000 -0.00000 -0.00000 2.11732 A25 2.10779 0.00000 0.00000 0.00001 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.354561D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675930 5.266866 7.282235 2 9 0 -1.112091 8.030582 3.892147 3 9 0 3.895937 9.710000 3.958797 4 8 0 3.114755 5.646228 4.846715 5 1 0 3.306544 5.419899 3.914995 6 7 0 5.274093 7.430765 0.935005 7 7 0 4.410488 6.014540 2.459432 8 7 0 4.980440 7.078960 3.073797 9 7 0 2.050514 7.512676 8.466848 10 7 0 -0.484125 9.387375 15.401935 11 6 0 4.610225 6.276209 1.179770 12 6 0 5.484042 7.909628 2.148445 13 6 0 4.949458 7.185147 4.522154 14 6 0 3.544682 6.939805 5.041693 15 6 0 2.434310 8.036707 4.932850 16 6 0 1.071796 7.565191 4.585899 17 6 0 0.122058 8.444039 4.215634 18 6 0 0.362443 9.864332 4.399242 19 6 0 1.650028 10.255194 4.347578 20 6 0 2.671529 9.404769 4.441687 21 6 0 3.085490 7.562558 6.293825 22 6 0 2.306297 6.890294 7.353252 23 6 0 1.026372 5.483219 8.854802 24 6 0 1.324870 6.728197 9.334695 25 6 0 0.937751 7.281968 10.646729 26 6 0 0.400395 6.469925 11.652753 27 6 0 0.030977 7.006647 12.875487 28 6 0 0.201134 8.375249 13.112445 29 6 0 0.743936 9.195425 12.117811 30 6 0 1.108013 8.648377 10.897417 31 6 0 -0.177885 8.935547 14.378873 32 1 0 4.264316 5.609208 0.403783 33 1 0 5.980246 8.834827 2.399925 34 1 0 0.846371 6.508832 4.649411 35 1 0 -0.458771 10.489124 4.744637 36 1 0 3.720694 8.340015 6.705886 37 1 0 0.459345 4.694691 9.327252 38 1 0 0.277580 5.404646 11.490605 39 1 0 -0.383029 6.371211 13.650062 40 1 0 0.876409 10.255198 12.304038 41 1 0 1.529304 9.276666 10.121835 42 1 0 5.323226 8.167798 4.797235 43 1 0 5.598902 6.417464 4.951387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186895 0.000000 3 F 5.976212 5.282540 0.000000 4 O 2.854101 4.945965 4.232362 0.000000 5 H 3.744413 5.132302 4.330620 0.977809 0.000000 6 N 7.610294 7.063131 4.029584 4.811319 4.098191 7 N 5.594306 6.051114 4.021105 2.741113 1.921186 8 N 5.649285 6.220467 2.980225 2.945631 2.502404 9 N 2.566571 5.585534 5.343814 4.209703 5.164949 10 N 9.358095 11.606483 12.257015 11.762686 12.730272 11 C 6.846089 6.571127 4.474832 4.009961 3.148699 12 C 6.916770 6.823789 3.006791 4.244663 3.749793 13 C 4.691890 6.152564 2.793234 2.416557 2.486747 14 C 3.363180 4.919023 2.995000 1.377023 1.906901 15 C 3.710359 3.695952 2.425910 2.486928 2.940153 16 C 3.594093 2.338214 3.601282 2.814982 3.169619 17 C 4.681131 1.341161 3.988833 4.145147 4.401903 18 C 5.583331 2.407080 3.564181 5.056466 5.353056 19 C 5.787599 3.575698 2.343607 4.861803 5.129449 20 C 5.116852 4.062778 1.351119 3.806196 4.069378 21 C 2.869497 4.858682 3.274246 2.401521 3.209156 22 C 1.742964 4.996488 4.690419 2.912736 3.870939 23 C 1.715139 5.974113 7.076083 4.522464 5.441038 24 C 2.543879 6.103795 6.663469 4.951395 5.917079 25 C 3.990660 7.098356 7.705494 6.407430 7.375278 26 C 4.709115 8.059173 9.050627 7.373492 8.331936 27 C 6.084174 9.113477 10.087289 8.707561 9.671480 28 C 6.769669 9.319724 9.961045 9.179272 10.147451 29 C 6.299602 8.512534 8.761815 8.431276 9.386573 30 C 4.982638 7.374574 7.552749 7.046340 8.000676 31 C 8.201105 10.567077 11.214891 10.607692 11.575568 32 H 7.357312 6.851094 5.439698 4.589390 3.644416 33 H 7.422563 7.292105 2.745971 4.936090 4.594111 34 H 3.026947 2.593212 4.474850 2.434867 2.788834 35 H 6.186140 2.682908 4.493112 6.019480 6.368904 36 H 3.735971 5.600776 3.074747 3.328688 4.060501 37 H 2.447358 6.567949 8.110722 5.294511 6.158328 38 H 4.436750 8.158634 9.399825 7.228361 8.158721 39 H 6.782928 9.924815 11.107551 9.500474 10.454161 40 H 7.123285 8.925411 8.891448 9.047898 9.983071 41 H 4.915620 6.880313 6.616023 6.597016 7.520511 42 H 5.281419 6.500101 2.262415 3.352328 3.520838 43 H 4.706000 6.982949 3.837463 2.603219 2.706317 6 7 8 9 10 6 N 0.000000 7 N 2.252861 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193097 6.625930 6.152851 0.000000 10 N 15.693230 14.242248 13.681126 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821923 15.424063 12 C 1.321297 2.200134 1.341604 7.202008 14.610193 13 C 3.610174 2.432207 1.452574 4.906299 12.358934 14 C 4.482945 2.876424 2.439955 3.780530 11.382288 15 C 4.941083 3.756626 3.294864 3.593196 10.951863 16 C 5.568339 4.251265 4.219048 4.002801 11.078261 17 C 6.191342 5.232337 5.174080 4.760169 11.242361 18 C 6.484404 5.913581 5.553467 4.992524 11.045516 19 C 5.723365 5.400777 4.775209 4.964896 11.291879 20 C 4.792375 4.294994 3.551279 4.490836 11.405503 21 C 5.790018 4.342183 3.767397 2.407425 9.951371 22 C 7.091814 5.398523 5.049789 1.301108 8.877114 23 C 9.195611 7.255020 7.183388 2.306094 7.771034 24 C 9.308317 7.569650 7.258448 1.376635 6.866956 25 C 10.636898 8.983213 8.586842 2.458322 5.391331 26 C 11.812971 10.040188 9.744035 3.736336 4.832210 27 C 13.047807 11.342778 10.980690 4.875520 3.509435 28 C 13.225620 11.695226 11.193596 5.074033 2.595330 29 C 12.193913 10.809530 10.208897 4.227093 3.511473 30 C 10.866852 9.436262 8.869486 2.843552 4.834429 31 C 14.585131 13.101852 12.564234 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575379 16.179208 33 H 2.148496 3.228266 2.129973 7.348363 14.530852 34 H 5.852478 4.212276 4.460733 4.126802 11.210396 35 H 7.532104 6.996696 6.633697 5.386150 10.714125 36 H 6.045069 4.890401 4.045898 2.564172 9.715901 37 H 10.054737 8.032465 8.076555 3.348605 7.733898 38 H 11.852890 9.950628 9.785851 4.090256 5.633899 39 H 13.957019 12.179295 11.879608 5.838731 3.489488 40 H 12.512872 11.286682 10.589094 4.860450 3.493011 41 H 10.091018 8.812214 8.149545 2.474328 5.652044 42 H 3.932233 3.306802 2.067198 4.960432 12.152050 43 H 4.154950 2.790075 2.084567 5.113611 12.451407 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060811 3.615600 1.517732 0.000000 15 C 4.681833 4.131577 2.686967 1.564597 0.000000 16 C 5.077762 5.052498 3.896762 2.591142 1.482952 17 C 5.836060 5.771460 4.998255 3.828766 2.454961 18 C 6.425206 5.926022 5.313553 4.369468 2.813821 19 C 5.884734 5.003752 4.510200 3.881149 2.424733 20 C 4.917980 3.924874 3.181534 2.682993 1.472789 21 C 5.489359 4.801842 2.599160 1.471907 1.581488 22 C 6.617935 6.182809 3.884373 2.622852 2.681231 23 C 8.507582 8.410322 6.087611 4.796178 4.887156 24 C 8.803445 8.386697 6.042102 4.837583 4.724330 25 C 10.204015 9.658342 7.322130 6.191090 5.954640 26 C 11.289090 10.874194 8.488284 7.335764 7.193658 27 C 12.581448 12.067342 9.695437 8.585972 8.361969 28 C 12.893207 12.179295 9.887165 8.853070 8.485722 29 C 11.962890 11.113512 8.911882 7.937471 7.471523 30 C 10.598364 9.810193 7.585626 6.568567 6.140787 31 C 14.290360 13.516409 11.247598 10.248093 9.841688 32 H 1.080138 3.134247 4.462508 4.878378 5.454733 33 H 3.148375 1.079562 2.878858 4.062269 4.430166 34 H 5.124365 5.452069 4.160399 2.760526 2.221777 35 H 7.493440 6.979330 6.341506 5.358502 3.797327 36 H 5.965611 4.905599 2.759033 2.181996 2.211433 37 H 9.279680 9.333739 7.032245 5.738106 5.863475 38 H 11.218055 10.984450 8.576476 7.390476 7.388057 39 H 13.433160 13.002940 10.602670 9.479147 9.311341 40 H 12.390443 11.395967 9.304443 8.417432 7.853864 41 H 9.922466 9.004649 6.886823 5.943947 5.411294 42 H 4.143975 2.666197 1.086726 2.175074 2.895066 43 H 3.901606 3.177457 1.093324 2.121513 3.554847 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413311 1.452147 0.000000 19 C 2.761751 2.373265 1.346595 0.000000 20 C 2.442128 2.733845 2.354756 1.332495 0.000000 21 C 2.640451 3.725295 4.037647 3.619216 2.644905 22 C 3.104469 4.126703 4.620569 4.559312 3.864349 23 C 4.749758 5.577286 6.283866 6.593615 6.128677 24 C 4.828630 5.531334 5.926239 6.116926 5.737513 25 C 6.068925 6.585952 6.784592 7.001909 6.783423 26 C 7.182674 7.699697 8.008549 8.321985 8.109922 27 C 8.373324 8.778807 8.951144 9.268205 9.157101 28 C 8.609079 8.897429 8.841002 9.080551 9.074405 29 C 7.713291 7.962143 7.756886 7.894342 7.917217 30 C 6.403894 6.757225 6.652872 6.765799 6.685295 31 C 9.967042 10.179537 10.037312 10.281518 10.348285 32 H 5.613211 6.302759 7.020996 6.631229 5.766100 33 H 5.521172 6.145559 6.051187 4.955965 3.929534 34 H 1.082010 2.111355 3.399434 3.843462 3.429403 35 H 3.304121 2.190795 1.088143 2.158567 3.326617 36 H 3.480138 4.377484 4.349943 3.676573 2.713125 37 H 5.576317 6.348230 7.142820 7.558710 7.137741 38 H 7.278304 7.885893 8.377556 8.742670 8.450990 39 H 9.257492 9.672651 9.916416 10.283719 10.164988 40 H 8.175817 8.322958 7.931125 7.993982 8.109393 41 H 5.812491 6.128362 5.869837 5.857827 5.795271 42 H 4.299122 5.240870 5.257946 4.248741 2.947543 43 H 4.684608 5.885930 6.293352 5.539528 4.213467 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092758 4.721745 3.032155 2.508934 1.400089 27 C 7.277182 5.973751 4.413338 3.780067 2.421859 28 C 7.448058 6.309129 5.212713 4.271646 2.796001 29 C 6.485981 5.518661 4.950502 3.764364 2.421356 30 C 5.126644 4.133745 3.767912 2.485200 1.399609 31 C 8.826252 7.727456 6.624512 5.707399 4.231768 32 H 6.316470 7.332812 9.050960 9.468562 10.898720 33 H 5.016048 6.466419 8.799977 8.614027 9.790195 34 H 2.971210 3.096394 4.332389 4.714760 6.047637 35 H 4.850418 5.234697 6.645163 6.196336 6.860817 36 H 1.085227 2.126333 4.476437 3.904941 4.939077 37 H 4.931834 3.482612 1.080050 2.210053 2.943450 38 H 6.288678 4.841542 2.741226 2.737983 2.161548 39 H 8.219742 6.866712 5.076363 4.654756 3.404989 40 H 6.946439 6.154465 5.889949 4.632262 3.404487 41 H 4.473650 3.736782 4.030949 2.675085 2.145756 42 H 2.759267 4.155369 6.491052 6.216739 7.364351 43 H 3.070931 4.102898 6.084200 6.130032 7.410170 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720945 2.454475 1.435767 2.455543 3.722437 32 H 11.925185 13.244523 13.626097 12.746469 11.371681 33 H 11.060847 12.184969 12.180618 11.044741 9.796979 34 H 7.017635 8.281365 8.690385 7.937586 6.609363 35 H 8.038295 8.858794 8.655874 7.581810 6.610587 36 H 6.244447 7.311352 7.309757 6.235523 4.948749 37 H 2.926241 4.256596 5.285912 5.303284 4.303234 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147730 1.084042 2.155562 3.405001 3.871143 40 H 3.870277 3.405054 2.154931 1.084135 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609016 9.726989 9.768397 8.695789 7.430423 43 H 8.481482 9.702592 9.978562 9.090951 7.778196 31 32 33 34 35 31 C 0.000000 32 H 15.036649 0.000000 33 H 13.469519 4.163366 0.000000 34 H 10.079706 5.524222 6.068536 0.000000 35 H 9.762735 8.060033 7.049490 4.189891 0.000000 36 H 8.627184 6.889799 4.887916 3.980459 5.092455 37 H 6.626447 9.743842 9.777983 5.032206 7.444378 38 H 4.584408 11.783613 11.266189 6.953034 8.479518 39 H 2.673774 14.058533 13.157746 9.085267 9.811704 40 H 2.675435 13.216626 11.232011 8.522293 7.679972 41 H 4.599264 10.741092 8.923789 6.170472 5.859757 42 H 11.075172 5.193273 2.573656 4.776636 6.230795 43 H 11.339731 4.807816 3.535397 4.762992 7.301819 36 37 38 39 40 36 H 0.000000 37 H 5.549446 0.000000 38 H 6.585208 2.284113 0.000000 39 H 8.302910 4.712430 2.456401 0.000000 40 H 6.564845 6.320952 4.954606 4.299223 0.000000 41 H 4.165118 4.771863 4.293353 4.954501 2.479074 42 H 2.498142 7.499391 8.825800 10.684644 8.971260 43 H 3.209694 6.966433 8.491386 10.557111 9.544193 41 42 43 41 H 0.000000 42 H 6.631349 0.000000 43 H 7.174273 1.778603 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): 0.3240876 0.0641933 0.0618321 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 2862.2134959664 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 = 2862.1794037346 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000002 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1800 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1800 1307. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001098 -0.000000416 0.000000121 2 9 -0.000000237 -0.000001758 0.000000117 3 9 -0.000001161 0.000000796 -0.000000187 4 8 0.000000993 0.000000380 -0.000000002 5 1 0.000001018 0.000000459 0.000000136 6 7 0.000000062 0.000001505 -0.000000111 7 7 0.000000796 0.000000869 -0.000000104 8 7 0.000000287 0.000001433 0.000000048 9 7 -0.000000046 0.000000052 0.000000054 10 7 -0.000000890 -0.000001021 0.000000010 11 6 0.000000548 0.000000923 0.000000234 12 6 -0.000000276 0.000001468 -0.000000105 13 6 0.000000127 0.000001342 0.000000009 14 6 0.000000161 0.000000723 0.000000034 15 6 0.000000014 0.000000061 -0.000000139 16 6 -0.000000180 -0.000000531 -0.000000028 17 6 -0.000000507 -0.000001390 -0.000000121 18 6 -0.000001032 -0.000000768 -0.000000023 19 6 -0.000001370 -0.000000361 -0.000000082 20 6 -0.000001117 0.000000121 -0.000000048 21 6 0.000000047 0.000000424 0.000000061 22 6 0.000000454 0.000000146 0.000000055 23 6 0.000001275 -0.000000469 0.000000007 24 6 0.000000427 -0.000000336 0.000000033 25 6 0.000000215 -0.000000442 0.000000007 26 6 0.000000658 -0.000000716 -0.000000010 27 6 0.000000366 -0.000000652 0.000000169 28 6 -0.000000369 -0.000000810 -0.000000022 29 6 -0.000000849 -0.000000550 0.000000105 30 6 -0.000000495 -0.000000489 -0.000000015 31 6 -0.000000474 -0.000001011 -0.000000202 32 1 0.000000989 0.000000817 0.000000040 33 1 -0.000000669 0.000001778 -0.000000052 34 1 0.000000539 -0.000000807 0.000000006 35 1 -0.000001527 -0.000001435 0.000000002 36 1 -0.000000438 0.000000836 -0.000000030 37 1 0.000001542 -0.000000785 0.000000132 38 1 0.000001166 -0.000000804 0.000000109 39 1 0.000000707 -0.000001047 0.000000050 40 1 -0.000001311 -0.000000491 -0.000000097 41 1 -0.000000819 -0.000000200 -0.000000085 42 1 -0.000000338 0.000001504 -0.000000029 43 1 0.000000620 0.000001654 -0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001778 RMS 0.000000705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000066 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= 1.91D-11 DEPred=-4.35D-11 R=-4.39D-01 Trust test=-4.39D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21264 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-7.30033983D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487744D-03 Quartic linear search produced a step of -0.69043. Iteration 1 RMS(Cart)= 0.00002216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 -0.00000 0.00000 3.29372 R2 3.24114 -0.00000 -0.00000 0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 -0.00000 0.00000 -0.00000 2.53443 R4 2.55325 0.00000 -0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 -0.00000 -0.00000 0.00000 -0.00000 1.84779 R6 2.60220 0.00000 0.00000 -0.00000 0.00000 2.60220 R7 2.55891 0.00000 0.00000 -0.00000 0.00000 2.55891 R8 2.49689 -0.00000 -0.00000 0.00000 -0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 0.00000 -0.00000 2.74497 R13 2.45874 0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 -0.00000 0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 -0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 0.00000 -0.00000 -0.00000 -0.00001 2.95666 R22 2.78150 -0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80237 0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 0.00000 0.00000 -0.00000 0.00000 2.78317 R25 2.98858 0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 -0.00000 -0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 0.00000 0.00000 -0.00000 0.00000 2.74416 R29 2.54470 -0.00000 -0.00000 0.00000 -0.00000 2.54469 R30 2.05629 0.00000 -0.00000 0.00000 -0.00000 2.05629 R31 2.51805 -0.00000 -0.00000 0.00000 -0.00000 2.51805 R32 2.79109 -0.00000 -0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 0.00000 -0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 -0.00000 -0.00000 0.00000 0.00000 2.58372 R35 2.04100 -0.00000 -0.00000 0.00000 0.00000 2.04100 R36 2.78884 -0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 -0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 -0.00000 -0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 -0.00000 -0.00000 0.00000 -0.00000 2.64438 R42 2.04854 -0.00000 -0.00000 0.00000 -0.00000 2.04854 R43 2.64334 -0.00000 -0.00000 0.00000 -0.00000 2.64333 R44 2.71321 -0.00000 -0.00000 0.00000 -0.00000 2.71321 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 -0.00000 -0.00000 0.00000 -0.00000 1.55291 A2 1.86619 0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 -0.00000 -0.00000 0.00000 -0.00000 1.79354 A4 1.79261 -0.00000 -0.00000 0.00000 -0.00000 1.79261 A5 1.90881 -0.00000 -0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 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-3.13890 D112 0.00191 -0.00000 -0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.947249D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675952 5.266861 7.282235 2 9 0 -1.112110 8.030607 3.892209 3 9 0 3.895920 9.710000 3.958758 4 8 0 3.114754 5.646232 4.846707 5 1 0 3.306552 5.419897 3.914990 6 7 0 5.274098 7.430744 0.934995 7 7 0 4.410507 6.014521 2.459432 8 7 0 4.980444 7.078954 3.073790 9 7 0 2.050514 7.512678 8.466841 10 7 0 -0.484147 9.387378 15.401919 11 6 0 4.610243 6.276182 1.179769 12 6 0 5.484039 7.909619 2.148432 13 6 0 4.949457 7.185152 4.522145 14 6 0 3.544681 6.939809 5.041684 15 6 0 2.434312 8.036709 4.932845 16 6 0 1.071791 7.565200 4.585909 17 6 0 0.122047 8.444054 4.215677 18 6 0 0.362440 9.864346 4.399298 19 6 0 1.650025 10.255203 4.347611 20 6 0 2.671525 9.404774 4.441685 21 6 0 3.085495 7.562560 6.293819 22 6 0 2.306305 6.890294 7.353247 23 6 0 1.026392 5.483213 8.854801 24 6 0 1.324876 6.728195 9.334690 25 6 0 0.937751 7.281967 10.646722 26 6 0 0.400387 6.469926 11.652742 27 6 0 0.030964 7.006649 12.875475 28 6 0 0.201123 8.375250 13.112434 29 6 0 0.743932 9.195425 12.117802 30 6 0 1.108015 8.648376 10.897410 31 6 0 -0.177902 8.935549 14.378859 32 1 0 4.264344 5.609171 0.403787 33 1 0 5.980233 8.834826 2.399905 34 1 0 0.846366 6.508839 4.649410 35 1 0 -0.458764 10.489136 4.744721 36 1 0 3.720700 8.340016 6.705880 37 1 0 0.459373 4.694680 9.327254 38 1 0 0.277570 5.404648 11.490595 39 1 0 -0.383048 6.371214 13.650047 40 1 0 0.876406 10.255197 12.304030 41 1 0 1.529311 9.276664 10.121830 42 1 0 5.323219 8.167807 4.797220 43 1 0 5.598905 6.417476 4.951387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186893 0.000000 3 F 5.976223 5.282533 0.000000 4 O 2.854097 4.945977 4.232362 0.000000 5 H 3.744411 5.132338 4.330618 0.977809 0.000000 6 N 7.610289 7.063186 4.029582 4.811314 4.098185 7 N 5.594302 6.051177 4.021113 2.741112 1.921183 8 N 5.649280 6.220504 2.980230 2.945629 2.502400 9 N 2.566571 5.585490 5.343833 4.209703 5.164950 10 N 9.358096 11.606404 12.257039 11.762685 12.730272 11 C 6.846085 6.571199 4.474835 4.009958 3.148694 12 C 6.916765 6.823824 3.006789 4.244659 3.749786 13 C 4.691884 6.152577 2.793242 2.416558 2.486745 14 C 3.363178 4.919028 2.995006 1.377024 1.906902 15 C 3.710364 3.695953 2.425911 2.486926 2.940159 16 C 3.594098 2.338214 3.601277 2.814987 3.169639 17 C 4.681128 1.341161 3.988827 4.145155 4.401933 18 C 5.583324 2.407081 3.564180 5.056470 5.353081 19 C 5.787594 3.575697 2.343607 4.861804 5.129466 20 C 5.116856 4.062777 1.351119 3.806196 4.069386 21 C 2.869497 4.858672 3.274263 2.401521 3.209158 22 C 1.742964 4.996465 4.690434 2.912735 3.870939 23 C 1.715139 5.974088 7.076097 4.522460 5.441035 24 C 2.543880 6.103751 6.663487 4.951393 5.917079 25 C 3.990660 7.098298 7.705515 6.407429 7.375278 26 C 4.709115 8.059110 9.050647 7.373491 8.331936 27 C 6.084175 9.113407 10.087310 8.707560 9.671481 28 C 6.769670 9.319652 9.961067 9.179272 10.147451 29 C 6.299602 8.512466 8.761838 8.431275 9.386573 30 C 4.982639 7.374513 7.552771 7.046338 8.000677 31 C 8.201105 10.567001 11.214914 10.607691 11.575568 32 H 7.357309 6.851182 5.439702 4.589387 3.644413 33 H 7.422557 7.292123 2.745963 4.936086 4.594104 34 H 3.026960 2.593214 4.474842 2.434872 2.788849 35 H 6.186125 2.682910 4.493112 6.019481 6.368927 36 H 3.735969 5.600762 3.074774 3.328689 4.060502 37 H 2.447357 6.567928 8.110736 5.294506 6.158325 38 H 4.436750 8.158575 9.399844 7.228362 8.158722 39 H 6.782928 9.924743 11.107571 9.500474 10.454161 40 H 7.123286 8.925343 8.891471 9.047896 9.983072 41 H 4.915621 6.880258 6.616046 6.597013 7.520511 42 H 5.281415 6.500102 2.262424 3.352329 3.520836 43 H 4.705989 6.982963 3.837472 2.603225 2.706319 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193102 6.625935 6.152854 0.000000 10 N 15.693237 14.242253 13.681131 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821928 15.424069 12 C 1.321297 2.200134 1.341604 7.202010 14.610200 13 C 3.610174 2.432207 1.452574 4.906299 12.358937 14 C 4.482946 2.876429 2.439957 3.780531 11.382289 15 C 4.941092 3.756643 3.294871 3.593193 10.951859 16 C 5.568361 4.251299 4.219066 4.002785 11.078237 17 C 6.191390 5.232392 5.174112 4.760131 11.242302 18 C 6.484459 5.913635 5.553499 4.992478 11.045446 19 C 5.723410 5.400820 4.775235 4.964866 11.291835 20 C 4.792396 4.295020 3.551293 4.490830 11.405494 21 C 5.790022 4.342189 3.767399 2.407425 9.951371 22 C 7.091816 5.398526 5.049790 1.301108 8.877114 23 C 9.195608 7.255017 7.183384 2.306094 7.771035 24 C 9.308319 7.569651 7.258449 1.376635 6.866956 25 C 10.636902 8.983216 8.586844 2.458322 5.391331 26 C 11.812973 10.040190 9.744038 3.736337 4.832210 27 C 13.047811 11.342781 10.980693 4.875521 3.509434 28 C 13.225626 11.695230 11.193600 5.074033 2.595330 29 C 12.193920 10.809535 10.208901 4.227093 3.511474 30 C 10.866858 9.436267 8.869489 2.843551 4.834429 31 C 14.585137 13.101857 12.564238 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575385 16.179215 33 H 2.148496 3.228266 2.129973 7.348366 14.530860 34 H 5.852487 4.212298 4.460741 4.126796 11.210384 35 H 7.532163 6.996751 6.633727 5.386089 10.714028 36 H 6.045075 4.890407 4.045901 2.564175 9.715904 37 H 10.054732 8.032461 8.076550 3.348605 7.733899 38 H 11.852892 9.950629 9.785854 4.090258 5.633898 39 H 13.957022 12.179297 11.879612 5.838732 3.489487 40 H 12.512881 11.286688 10.589098 4.860449 3.493012 41 H 10.091025 8.812220 8.149547 2.474325 5.652045 42 H 3.932233 3.306802 2.067198 4.960435 12.152057 43 H 4.154951 2.790072 2.084567 5.113606 12.451404 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060814 3.615599 1.517732 0.000000 15 C 4.681849 4.131579 2.686965 1.564595 0.000000 16 C 5.077795 5.052510 3.896768 2.591145 1.482953 17 C 5.836121 5.771489 4.998265 3.828769 2.454961 18 C 6.425272 5.926056 5.313558 4.369466 2.813820 19 C 5.884787 5.003780 4.510202 3.881146 2.424731 20 C 4.918009 3.924887 3.181535 2.682993 1.472789 21 C 5.489366 4.801844 2.599157 1.471908 1.581489 22 C 6.617938 6.182809 3.884371 2.622852 2.681231 23 C 8.507579 8.410318 6.087606 4.796176 4.887158 24 C 8.803447 8.386698 6.042101 4.837583 4.724330 25 C 10.204019 9.658344 7.322130 6.191090 5.954638 26 C 11.289092 10.874197 8.488286 7.335766 7.193655 27 C 12.581451 12.067346 9.695440 8.585974 8.361966 28 C 12.893212 12.179301 9.887167 8.853071 8.485718 29 C 11.962897 11.113517 8.911882 7.937471 7.471520 30 C 10.598370 9.810198 7.585625 6.568567 6.140785 31 C 14.290366 13.516415 11.247600 10.248094 9.841685 32 H 1.080138 3.134247 4.462508 4.878382 5.454753 33 H 3.148375 1.079562 2.878858 4.062266 4.430162 34 H 5.124384 5.452072 4.160403 2.760528 2.221777 35 H 7.493510 6.979365 6.341506 5.358496 3.797324 36 H 5.965618 4.905603 2.759031 2.181997 2.211435 37 H 9.279676 9.333734 7.032239 5.738104 5.863478 38 H 11.218055 10.984453 8.576480 7.390479 7.388055 39 H 13.433161 13.002944 10.602674 9.479149 9.311337 40 H 12.390451 11.395973 9.304442 8.417432 7.853861 41 H 9.922474 9.004653 6.886820 5.943945 5.411292 42 H 4.143975 2.666196 1.086726 2.175073 2.895059 43 H 3.901605 3.177459 1.093325 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640449 3.725283 4.037630 3.619203 2.644905 22 C 3.104462 4.126682 4.620542 4.559294 3.864348 23 C 4.749754 5.577266 6.283841 6.593601 6.128678 24 C 4.828617 5.531299 5.926197 6.116900 5.737510 25 C 6.068907 6.585906 6.784538 7.001876 6.783418 26 C 7.182655 7.699649 8.008494 8.321951 8.109916 27 C 8.373302 8.778755 8.951082 9.268168 9.157094 28 C 8.609057 8.897375 8.840937 9.080510 9.074397 29 C 7.713270 7.962091 7.756822 7.894302 7.917210 30 C 6.403876 6.757177 6.652813 6.765763 6.685289 31 C 9.967018 10.179480 10.037244 10.281476 10.348277 32 H 5.613252 6.302832 7.021074 6.631291 5.766133 33 H 5.521175 6.145574 6.051205 4.955979 3.929536 34 H 1.082010 2.111355 3.399436 3.843461 3.429401 35 H 3.304122 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377470 4.349921 3.676557 2.713126 37 H 5.576315 6.348214 7.142800 7.558698 7.137744 38 H 7.278286 7.885849 8.377505 8.742639 8.450985 39 H 9.257470 9.672597 9.916354 10.283681 10.164981 40 H 8.175797 8.322906 7.931060 7.993941 8.109386 41 H 5.812474 6.128318 5.869781 5.857792 5.795266 42 H 4.299120 5.240868 5.257938 4.248732 2.947536 43 H 4.684614 5.885938 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032155 2.508934 1.400089 27 C 7.277183 5.973752 4.413338 3.780067 2.421860 28 C 7.448058 6.309129 5.212714 4.271647 2.796002 29 C 6.485981 5.518661 4.950503 3.764364 2.421356 30 C 5.126644 4.133744 3.767913 2.485200 1.399609 31 C 8.826252 7.727456 6.624513 5.707399 4.231769 32 H 6.316478 7.332817 9.050958 9.468564 10.898724 33 H 5.016048 6.466417 8.799973 8.614028 9.790198 34 H 2.971213 3.096395 4.332393 4.714757 6.047630 35 H 4.850394 5.234661 6.645126 6.196278 6.860743 36 H 1.085227 2.126333 4.476436 3.904943 4.939079 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288680 4.841544 2.741225 2.737984 2.161548 39 H 8.219744 6.866713 5.076362 4.654756 3.404989 40 H 6.946438 6.154464 5.889950 4.632262 3.404487 41 H 4.473648 3.736781 4.030950 2.675084 2.145756 42 H 2.759265 4.155369 6.491050 6.216740 7.364354 43 H 3.070923 4.102890 6.084190 6.130025 7.410165 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925186 13.244526 13.626103 12.746477 11.371689 33 H 11.060851 12.184974 12.180624 11.044746 9.796983 34 H 7.017626 8.281355 8.690374 7.937576 6.609356 35 H 8.038217 8.858708 8.655783 7.581721 6.610505 36 H 6.244450 7.311356 7.309761 6.235525 4.948751 37 H 2.926239 4.256596 5.285913 5.303286 4.303236 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871143 40 H 3.870277 3.405054 2.154931 1.084135 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609022 9.726996 9.768403 8.695792 7.430425 43 H 8.481480 9.702590 9.978558 9.090945 7.778188 31 32 33 34 35 31 C 0.000000 32 H 15.036655 0.000000 33 H 13.469525 4.163366 0.000000 34 H 10.079694 5.524246 6.068532 0.000000 35 H 9.762640 8.060119 7.049509 4.189894 0.000000 36 H 8.627188 6.889807 4.887918 3.980462 5.092424 37 H 6.626448 9.743838 9.777979 5.032212 7.444347 38 H 4.584407 11.783612 11.266194 6.953026 8.479447 39 H 2.673774 14.058534 13.157752 9.085256 9.811618 40 H 2.675435 13.216636 11.232016 8.522283 7.679880 41 H 4.599264 10.741102 8.923791 6.170466 5.859679 42 H 11.075178 5.193273 2.573655 4.776634 6.230782 43 H 11.339728 4.807814 3.535400 4.762999 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585213 2.284108 0.000000 39 H 8.302915 4.712428 2.456400 0.000000 40 H 6.564847 6.320955 4.954605 4.299223 0.000000 41 H 4.165118 4.771865 4.293353 4.954500 2.479074 42 H 2.498141 7.499388 8.825808 10.684652 8.971262 43 H 3.209682 6.966422 8.491388 10.557111 9.544185 41 42 43 41 H 0.000000 42 H 6.631348 0.000000 43 H 7.174262 1.778603 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): 0.3240876 0.0641934 0.0618321 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 2862.2134771486 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 = 2862.1793849255 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000004 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000001 -0.000004 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1448. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2698 2495. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1448. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 2245 2154. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001115 -0.000000237 0.000000051 2 9 -0.000000220 -0.000001765 0.000000054 3 9 -0.000001189 0.000000786 0.000000062 4 8 0.000001050 0.000000263 0.000000135 5 1 0.000000985 0.000000518 0.000000023 6 7 0.000000104 0.000001329 0.000000025 7 7 0.000000653 0.000001012 -0.000000006 8 7 0.000000212 0.000001231 -0.000000039 9 7 0.000000163 -0.000000029 0.000000129 10 7 -0.000000821 -0.000001055 -0.000000028 11 6 0.000000632 0.000001048 0.000000072 12 6 -0.000000249 0.000001599 -0.000000129 13 6 0.000000200 0.000001364 -0.000000043 14 6 0.000000387 0.000000625 0.000000016 15 6 -0.000000350 0.000000241 0.000000166 16 6 -0.000000024 -0.000000627 0.000000014 17 6 -0.000000492 -0.000001312 -0.000000185 18 6 -0.000001221 -0.000000895 -0.000000026 19 6 -0.000001257 -0.000000563 -0.000000168 20 6 -0.000000913 0.000000243 -0.000000258 21 6 -0.000000001 0.000000487 -0.000000132 22 6 0.000000365 0.000000064 0.000000031 23 6 0.000001068 -0.000000426 0.000000126 24 6 0.000000442 -0.000000407 0.000000038 25 6 0.000000202 -0.000000508 -0.000000008 26 6 0.000000645 -0.000000700 0.000000023 27 6 0.000000318 -0.000000943 0.000000011 28 6 -0.000000327 -0.000000796 -0.000000029 29 6 -0.000000678 -0.000000497 -0.000000105 30 6 -0.000000504 -0.000000412 -0.000000023 31 6 -0.000000620 -0.000000864 0.000000031 32 1 0.000000966 0.000000815 0.000000067 33 1 -0.000000674 0.000001773 -0.000000082 34 1 0.000000502 -0.000000758 0.000000127 35 1 -0.000001544 -0.000001390 -0.000000039 36 1 -0.000000404 0.000000815 -0.000000046 37 1 0.000001507 -0.000000751 0.000000105 38 1 0.000001138 -0.000000777 0.000000102 39 1 0.000000668 -0.000001045 0.000000076 40 1 -0.000001275 -0.000000452 -0.000000061 41 1 -0.000000806 -0.000000208 -0.000000022 42 1 -0.000000327 0.000001532 -0.000000012 43 1 0.000000574 0.000001675 -0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001773 RMS 0.000000698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000059 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= -7.73D-12 DEPred=-1.95D-11 R= 3.97D-01 Trust test= 3.97D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-7.10446601D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487805D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 -0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 -0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 -0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 -0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 -0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 0.00000 0.00000 -0.00000 -0.00000 2.80238 R24 2.78317 -0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 0.00000 0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 -0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54469 R30 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 -0.00000 0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 0.00000 0.00000 0.00000 0.00000 2.79109 R33 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 -0.00000 0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 -0.00000 0.00000 0.00000 0.00000 1.55291 A2 1.86620 -0.00000 0.00000 -0.00000 -0.00000 1.86619 A3 1.79354 0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 -0.00000 0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 -0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12358 A12 1.92772 -0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 -0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90441 -0.00000 0.00000 -0.00000 -0.00000 1.90441 A18 1.95828 -0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 -0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 -0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11732 0.00000 0.00000 0.00000 0.00000 2.11733 A25 2.10779 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.21402 D60 -2.55878 -0.00000 0.00000 -0.00000 -0.00000 -2.55878 D61 2.28536 -0.00000 0.00000 0.00000 0.00000 2.28536 D62 -0.05941 -0.00000 0.00000 0.00000 0.00000 -0.05940 D63 3.13514 0.00000 0.00000 -0.00000 -0.00000 3.13514 D64 -0.20060 -0.00000 0.00000 -0.00000 -0.00000 -0.20060 D65 -0.02372 0.00000 0.00000 0.00000 0.00000 -0.02372 D66 2.92372 -0.00000 0.00000 -0.00000 -0.00000 2.92372 D67 -2.82753 -0.00000 0.00000 -0.00000 -0.00000 -2.82753 D68 0.50822 -0.00000 0.00000 -0.00000 -0.00000 0.50822 D69 0.50432 0.00000 0.00000 0.00000 0.00000 0.50432 D70 -2.44312 0.00000 0.00000 0.00000 0.00000 -2.44311 D71 -0.26953 -0.00000 0.00000 -0.00000 -0.00000 -0.26954 D72 2.66466 -0.00000 0.00000 -0.00000 -0.00000 2.66466 D73 2.75024 0.00000 0.00000 0.00001 0.00001 2.75024 D74 -0.25929 0.00000 0.00000 0.00000 0.00000 -0.25929 D75 -0.08367 -0.00000 0.00000 -0.00002 -0.00002 -0.08369 D76 3.04324 -0.00000 0.00000 -0.00002 -0.00002 3.04322 D77 1.24514 -0.00000 0.00000 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-0.00717 D96 3.13519 -0.00000 0.00000 0.00000 0.00000 3.13519 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 0.00000 0.00000 3.12396 D100 -0.01126 0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.695502D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675923 5.266874 7.282228 2 9 0 -1.112107 8.030582 3.892161 3 9 0 3.895918 9.710001 3.958765 4 8 0 3.114753 5.646233 4.846715 5 1 0 3.306546 5.419900 3.914996 6 7 0 5.274121 7.430747 0.935008 7 7 0 4.410503 6.014533 2.459438 8 7 0 4.980445 7.078960 3.073800 9 7 0 2.050509 7.512682 8.466845 10 7 0 -0.484112 9.387365 15.401942 11 6 0 4.610252 6.276192 1.179777 12 6 0 5.484056 7.909621 2.148446 13 6 0 4.949453 7.185157 4.522155 14 6 0 3.544675 6.939812 5.041689 15 6 0 2.434302 8.036709 4.932840 16 6 0 1.071787 7.565192 4.585894 17 6 0 0.122044 8.444039 4.215639 18 6 0 0.362429 9.864333 4.399250 19 6 0 1.650014 10.255194 4.347575 20 6 0 2.671516 9.404771 4.441672 21 6 0 3.085481 7.562567 6.293819 22 6 0 2.306290 6.890302 7.353247 23 6 0 1.026369 5.483224 8.854797 24 6 0 1.324867 6.728201 9.334692 25 6 0 0.937752 7.281969 10.646728 26 6 0 0.400384 6.469927 11.652746 27 6 0 0.030969 7.006646 12.875483 28 6 0 0.201141 8.375244 13.112449 29 6 0 0.743955 9.195420 12.117820 30 6 0 1.108028 8.648374 10.897424 31 6 0 -0.177874 8.935539 14.378879 32 1 0 4.264354 5.609184 0.403792 33 1 0 5.980256 8.834823 2.399923 34 1 0 0.846364 6.508831 4.649404 35 1 0 -0.458781 10.489123 4.744657 36 1 0 3.720681 8.340027 6.705879 37 1 0 0.459345 4.694694 9.327248 38 1 0 0.277556 5.404651 11.490592 39 1 0 -0.383046 6.371210 13.650053 40 1 0 0.876439 10.255190 12.304054 41 1 0 1.529328 9.276664 10.121846 42 1 0 5.323214 8.167812 4.797233 43 1 0 5.598900 6.417480 4.951398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186883 0.000000 3 F 5.976216 5.282536 0.000000 4 O 2.854097 4.945972 4.232361 0.000000 5 H 3.744409 5.132316 4.330616 0.977809 0.000000 6 N 7.610295 7.063176 4.029584 4.811321 4.098193 7 N 5.594303 6.051146 4.021102 2.741114 1.921187 8 N 5.649283 6.220490 2.980224 2.945631 2.502405 9 N 2.566571 5.585525 5.343830 4.209702 5.164948 10 N 9.358096 11.606477 12.257041 11.762684 12.730271 11 C 6.846089 6.571172 4.474829 4.009963 3.148700 12 C 6.916770 6.823821 3.006794 4.244664 3.749795 13 C 4.691888 6.152572 2.793238 2.416558 2.486749 14 C 3.363179 4.919026 2.995003 1.377024 1.906901 15 C 3.710357 3.695953 2.425911 2.486927 2.940153 16 C 3.594087 2.338214 3.601279 2.814986 3.169626 17 C 4.681120 1.341161 3.988830 4.145152 4.401914 18 C 5.583319 2.407081 3.564181 5.056469 5.353065 19 C 5.787590 3.575697 2.343607 4.861803 5.129453 20 C 5.116850 4.062777 1.351119 3.806196 4.069378 21 C 2.869497 4.858677 3.274256 2.401521 3.209157 22 C 1.742964 4.996478 4.690429 2.912735 3.870938 23 C 1.715139 5.974100 7.076092 4.522460 5.441034 24 C 2.543879 6.103784 6.663484 4.951392 5.917077 25 C 3.990660 7.098346 7.705513 6.407427 7.375276 26 C 4.709115 8.059153 9.050645 7.373488 8.331933 27 C 6.084174 9.113459 10.087309 8.707558 9.671477 28 C 6.769669 9.319717 9.961068 9.179270 10.147450 29 C 6.299602 8.512537 8.761840 8.431275 9.386572 30 C 4.982639 7.374577 7.552772 7.046338 8.000676 31 C 8.201105 10.567071 11.214916 10.607690 11.575566 32 H 7.357312 6.851147 5.439695 4.589392 3.644418 33 H 7.422563 7.292132 2.745977 4.936092 4.594113 34 H 3.026944 2.593212 4.474846 2.434871 2.788838 35 H 6.186122 2.682910 4.493112 6.019481 6.368912 36 H 3.735972 5.600768 3.074763 3.328689 4.060502 37 H 2.447357 6.567936 8.110730 5.294506 6.158323 38 H 4.436749 8.158605 9.399840 7.228358 8.158717 39 H 6.782927 9.924792 11.107570 9.500471 10.454157 40 H 7.123286 8.925421 8.891475 9.047897 9.983072 41 H 4.915621 6.880325 6.616048 6.597015 7.520513 42 H 5.281418 6.500103 2.262421 3.352329 3.520839 43 H 4.705997 6.982957 3.837468 2.603222 2.706322 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193104 6.625931 6.152851 0.000000 10 N 15.693240 14.242250 13.681126 7.618026 0.000000 11 C 1.354116 1.321324 2.090168 7.821928 15.424070 12 C 1.321297 2.200134 1.341604 7.202012 14.610199 13 C 3.610174 2.432208 1.452574 4.906294 12.358928 14 C 4.482949 2.876425 2.439956 3.780530 11.382288 15 C 4.941095 3.756632 3.294868 3.593201 10.951873 16 C 5.568362 4.251280 4.219060 4.002803 11.078269 17 C 6.191381 5.232363 5.174099 4.760163 11.242361 18 C 6.484445 5.913605 5.553484 4.992514 11.045513 19 C 5.723397 5.400794 4.775222 4.964892 11.291884 20 C 4.792391 4.295002 3.551285 4.490842 11.405517 21 C 5.790024 4.342185 3.767398 2.407426 9.951372 22 C 7.091819 5.398523 5.049789 1.301108 8.877115 23 C 9.195613 7.255017 7.183385 2.306094 7.771034 24 C 9.308322 7.569649 7.258447 1.376635 6.866956 25 C 10.636905 8.983213 8.586840 2.458322 5.391331 26 C 11.812976 10.040187 9.744034 3.736337 4.832210 27 C 13.047814 11.342777 10.980689 4.875520 3.509434 28 C 13.225629 11.695227 11.193596 5.074033 2.595330 29 C 12.193924 10.809532 10.208896 4.227093 3.511474 30 C 10.866862 9.436264 8.869485 2.843551 4.834429 31 C 14.585141 13.101854 12.564233 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575386 16.179218 33 H 2.148496 3.228267 2.129973 7.348368 14.530859 34 H 5.852495 4.212288 4.460740 4.126807 11.210406 35 H 7.532148 6.996721 6.633714 5.386131 10.714114 36 H 6.045075 4.890403 4.045899 2.564171 9.715900 37 H 10.054738 8.032462 8.076552 3.348605 7.733898 38 H 11.852894 9.950626 9.785851 4.090257 5.633898 39 H 13.957024 12.179294 11.879608 5.838732 3.489487 40 H 12.512885 11.286685 10.589093 4.860449 3.493012 41 H 10.091030 8.812217 8.149544 2.474326 5.652045 42 H 3.932233 3.306802 2.067198 4.960428 12.152046 43 H 4.154947 2.790076 2.084567 5.113600 12.451390 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060815 3.615603 1.517732 0.000000 15 C 4.681844 4.131585 2.686966 1.564595 0.000000 16 C 5.077784 5.052515 3.896766 2.591144 1.482953 17 C 5.836097 5.771487 4.998261 3.828768 2.454961 18 C 6.425244 5.926051 5.313556 4.369467 2.813820 19 C 5.884762 5.003775 4.510200 3.881146 2.424731 20 C 4.917994 3.924887 3.181534 2.682992 1.472789 21 C 5.489364 4.801846 2.599158 1.471908 1.581489 22 C 6.617938 6.182812 3.884370 2.622851 2.681232 23 C 8.507582 8.410322 6.087606 4.796176 4.887158 24 C 8.803449 8.386700 6.042097 4.837582 4.724335 25 C 10.204020 9.658345 7.322125 6.191089 5.954646 26 C 11.289093 10.874197 8.488280 7.335764 7.193661 27 C 12.581452 12.067346 9.695433 8.585972 8.361974 28 C 12.893214 12.179300 9.887159 8.853070 8.485730 29 C 11.962899 11.113517 8.911874 7.937470 7.471535 30 C 10.598372 9.810198 7.585618 6.568566 6.140798 31 C 14.290367 13.516414 11.247592 10.248093 9.841698 32 H 1.080138 3.134247 4.462508 4.878381 5.454745 33 H 3.148375 1.079563 2.878858 4.062272 4.430174 34 H 5.124382 5.452081 4.160403 2.760528 2.221777 35 H 7.493481 6.979359 6.341505 5.358498 3.797325 36 H 5.965615 4.905603 2.759032 2.181997 2.211434 37 H 9.279680 9.333739 7.032240 5.738104 5.863476 38 H 11.218055 10.984453 8.576476 7.390476 7.388058 39 H 13.433162 13.002944 10.602668 9.479147 9.311345 40 H 12.390453 11.395973 9.304434 8.417432 7.853878 41 H 9.922476 9.004654 6.886813 5.943946 5.411308 42 H 4.143975 2.666197 1.086726 2.175073 2.895063 43 H 3.901604 3.177454 1.093324 2.121514 3.554845 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332495 0.000000 21 C 2.640450 3.725289 4.037638 3.619208 2.644906 22 C 3.104467 4.126695 4.620557 4.559305 3.864351 23 C 4.749757 5.577277 6.283855 6.593609 6.128679 24 C 4.828632 5.531327 5.926229 6.116922 5.737519 25 C 6.068928 6.585947 6.784584 7.001908 6.783431 26 C 7.182672 7.699685 8.008535 8.321979 8.109928 27 C 8.373324 8.778798 8.951132 9.268202 9.157109 28 C 8.609085 8.897428 8.840997 9.080554 9.074417 29 C 7.713302 7.962149 7.756889 7.894351 7.917232 30 C 6.403906 6.757231 6.652874 6.765806 6.685309 31 C 9.967049 10.179537 10.037309 10.281523 10.348298 32 H 5.613237 6.302802 7.021040 6.631261 5.766116 33 H 5.521187 6.145583 6.051213 4.955987 3.929547 34 H 1.082010 2.111355 3.399435 3.843460 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480137 4.377477 4.349931 3.676564 2.713127 37 H 5.576314 6.348221 7.142809 7.558704 7.137743 38 H 7.278296 7.885874 8.377535 8.742660 8.450993 39 H 9.257489 9.672637 9.916400 10.283713 10.164994 40 H 8.175833 8.322970 7.931135 7.993996 8.109412 41 H 5.812508 6.128376 5.869848 5.857840 5.795289 42 H 4.299122 5.240870 5.257942 4.248736 2.947540 43 H 4.684612 5.885935 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032154 2.508934 1.400089 27 C 7.277183 5.973751 4.413337 3.780067 2.421860 28 C 7.448059 6.309130 5.212713 4.271646 2.796002 29 C 6.485981 5.518661 4.950503 3.764364 2.421356 30 C 5.126644 4.133744 3.767913 2.485200 1.399609 31 C 8.826253 7.727456 6.624512 5.707399 4.231769 32 H 6.316476 7.332817 9.050962 9.468567 10.898727 33 H 5.016053 6.466422 8.799978 8.614030 9.790199 34 H 2.971212 3.096396 4.332391 4.714765 6.047644 35 H 4.850404 5.234679 6.645144 6.196317 6.860800 36 H 1.085227 2.126333 4.476437 3.904941 4.939076 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288680 4.841544 2.741224 2.737983 2.161548 39 H 8.219744 6.866713 5.076361 4.654756 3.404989 40 H 6.946439 6.154465 5.889950 4.632262 3.404487 41 H 4.473649 3.736781 4.030951 2.675085 2.145756 42 H 2.759265 4.155367 6.491049 6.216735 7.364346 43 H 3.070927 4.102891 6.084192 6.130021 7.410157 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925188 13.244528 13.626106 12.746481 11.371693 33 H 11.060851 12.184974 12.180624 11.044746 9.796983 34 H 7.017636 8.281368 8.690394 7.937600 6.609377 35 H 8.038270 8.858771 8.655860 7.581805 6.610581 36 H 6.244448 7.311353 7.309756 6.235519 4.948745 37 H 2.926238 4.256595 5.285913 5.303285 4.303235 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147730 1.084042 2.155562 3.405001 3.871143 40 H 3.870277 3.405054 2.154931 1.084135 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609014 9.726987 9.768392 8.695780 7.430415 43 H 8.481472 9.702581 9.978546 9.090932 7.778177 31 32 33 34 35 31 C 0.000000 32 H 15.036659 0.000000 33 H 13.469525 4.163366 0.000000 34 H 10.079716 5.524241 6.068546 0.000000 35 H 9.762723 8.060082 7.049517 4.189892 0.000000 36 H 8.627183 6.889804 4.887920 3.980461 5.092436 37 H 6.626447 9.743842 9.777984 5.032207 7.444360 38 H 4.584408 11.783613 11.266194 6.953029 8.479486 39 H 2.673774 14.058536 13.157751 9.085267 9.811677 40 H 2.675435 13.216641 11.232017 8.522311 7.679975 41 H 4.599264 10.741106 8.923793 6.170491 5.859760 42 H 11.075167 5.193273 2.573655 4.776636 6.230788 43 H 11.339715 4.807815 3.535393 4.762997 7.301815 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585212 2.284107 0.000000 39 H 8.302913 4.712427 2.456400 0.000000 40 H 6.564840 6.320954 4.954605 4.299223 0.000000 41 H 4.165110 4.771865 4.293353 4.954501 2.479074 42 H 2.498140 7.499387 8.825802 10.684643 8.971250 43 H 3.209688 6.966425 8.491382 10.557102 9.544171 41 42 43 41 H 0.000000 42 H 6.631337 0.000000 43 H 7.174251 1.778603 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): 0.3240870 0.0641932 0.0618321 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 2862.2129150595 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 = 2862.1788228481 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000004 0.000000 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 775. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2239 2156. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2161. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2502 856. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001191 -0.000000303 0.000000149 2 9 -0.000000259 -0.000001791 0.000000026 3 9 -0.000000947 0.000000775 -0.000000233 4 8 0.000000950 0.000000495 0.000000021 5 1 0.000001107 0.000000476 0.000000117 6 7 -0.000000039 0.000001440 -0.000000140 7 7 0.000000868 0.000000977 0.000000053 8 7 0.000000262 0.000001398 0.000000026 9 7 -0.000000015 0.000000025 -0.000000079 10 7 -0.000000840 -0.000001015 -0.000000009 11 6 0.000000598 0.000000974 0.000000006 12 6 -0.000000242 0.000001414 0.000000022 13 6 0.000000091 0.000001306 -0.000000051 14 6 0.000000359 0.000000637 -0.000000027 15 6 -0.000000193 -0.000000143 -0.000000031 16 6 -0.000000017 -0.000000681 -0.000000046 17 6 -0.000000458 -0.000000944 0.000000040 18 6 -0.000001111 -0.000001069 0.000000004 19 6 -0.000001749 -0.000000146 -0.000000146 20 6 -0.000000985 0.000000097 0.000000138 21 6 -0.000000034 0.000000379 0.000000003 22 6 0.000000404 0.000000167 0.000000068 23 6 0.000001104 -0.000000607 0.000000014 24 6 0.000000536 -0.000000254 0.000000024 25 6 0.000000182 -0.000000458 0.000000052 26 6 0.000000592 -0.000000767 0.000000133 27 6 0.000000383 -0.000000723 0.000000116 28 6 -0.000000342 -0.000000738 0.000000040 29 6 -0.000000862 -0.000000580 0.000000092 30 6 -0.000000499 -0.000000348 -0.000000015 31 6 -0.000000534 -0.000001032 -0.000000251 32 1 0.000000928 0.000000849 0.000000036 33 1 -0.000000710 0.000001779 -0.000000089 34 1 0.000000534 -0.000000747 0.000000033 35 1 -0.000001414 -0.000001498 -0.000000113 36 1 -0.000000390 0.000000801 -0.000000055 37 1 0.000001514 -0.000000810 0.000000145 38 1 0.000001187 -0.000000799 0.000000105 39 1 0.000000725 -0.000001042 0.000000038 40 1 -0.000001306 -0.000000494 -0.000000112 41 1 -0.000000823 -0.000000207 -0.000000079 42 1 -0.000000314 0.000001528 -0.000000054 43 1 0.000000569 0.000001680 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001791 RMS 0.000000705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000053 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 DE= -3.14D-11 DEPred=-1.70D-11 R= 1.85D+00 Trust test= 1.85D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21264 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-3.94280563D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487791D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29372 R2 3.24114 -0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 -0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 0.00000 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2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 -0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86619 -0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 -0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 -0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 -0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A11 2.12358 0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 -0.00000 0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90441 0.00000 0.00000 -0.00000 -0.00000 1.90441 A18 1.95828 -0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A20 1.90840 -0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 -0.00000 0.00000 0.00000 0.00000 1.97400 A22 2.01215 0.00000 0.00000 0.00000 0.00000 2.01215 A23 2.00480 0.00000 0.00000 -0.00000 -0.00000 2.00480 A24 2.11733 -0.00000 0.00000 0.00000 0.00000 2.11733 A25 2.10779 0.00000 0.00000 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-0.00717 D96 3.13519 0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D100 -0.01126 -0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13371 -0.00000 0.00000 0.00000 0.00000 3.13371 D104 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.024739D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675950 5.266861 7.282235 2 9 0 -1.112110 8.030601 3.892203 3 9 0 3.895919 9.710002 3.958764 4 8 0 3.114754 5.646232 4.846708 5 1 0 3.306551 5.419898 3.914991 6 7 0 5.274100 7.430747 0.934995 7 7 0 4.410509 6.014522 2.459431 8 7 0 4.980444 7.078956 3.073790 9 7 0 2.050515 7.512677 8.466842 10 7 0 -0.484145 9.387378 15.401920 11 6 0 4.610247 6.276184 1.179769 12 6 0 5.484038 7.909622 2.148432 13 6 0 4.949456 7.185153 4.522145 14 6 0 3.544680 6.939809 5.041685 15 6 0 2.434310 8.036709 4.932846 16 6 0 1.071790 7.565198 4.585909 17 6 0 0.122046 8.444051 4.215672 18 6 0 0.362437 9.864342 4.399292 19 6 0 1.650022 10.255201 4.347606 20 6 0 2.671523 9.404773 4.441685 21 6 0 3.085494 7.562560 6.293819 22 6 0 2.306305 6.890294 7.353248 23 6 0 1.026391 5.483213 8.854801 24 6 0 1.324877 6.728195 9.334691 25 6 0 0.937753 7.281967 10.646723 26 6 0 0.400382 6.469928 11.652741 27 6 0 0.030959 7.006651 12.875474 28 6 0 0.201125 8.375251 13.112435 29 6 0 0.743940 9.195424 12.117806 30 6 0 1.108023 8.648374 10.897414 31 6 0 -0.177900 8.935550 14.378860 32 1 0 4.264350 5.609172 0.403786 33 1 0 5.980230 8.834830 2.399907 34 1 0 0.846365 6.508837 4.649412 35 1 0 -0.458768 10.489132 4.744713 36 1 0 3.720698 8.340018 6.705880 37 1 0 0.459372 4.694680 9.327254 38 1 0 0.277559 5.404650 11.490592 39 1 0 -0.383059 6.371217 13.650044 40 1 0 0.876420 10.255195 12.304036 41 1 0 1.529325 9.276661 10.121836 42 1 0 5.323219 8.167807 4.797222 43 1 0 5.598904 6.417476 4.951386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186892 0.000000 3 F 5.976221 5.282535 0.000000 4 O 2.854098 4.945976 4.232362 0.000000 5 H 3.744411 5.132334 4.330619 0.977809 0.000000 6 N 7.610291 7.063185 4.029586 4.811316 4.098187 7 N 5.594305 6.051176 4.021116 2.741114 1.921186 8 N 5.649281 6.220502 2.980231 2.945630 2.502401 9 N 2.566571 5.585496 5.343830 4.209703 5.164950 10 N 9.358096 11.606410 12.257033 11.762685 12.730272 11 C 6.846088 6.571198 4.474839 4.009960 3.148696 12 C 6.916766 6.823822 3.006791 4.244659 3.749788 13 C 4.691885 6.152576 2.793241 2.416558 2.486746 14 C 3.363179 4.919027 2.995005 1.377024 1.906902 15 C 3.710364 3.695953 2.425911 2.486927 2.940159 16 C 3.594098 2.338214 3.601278 2.814987 3.169637 17 C 4.681129 1.341161 3.988829 4.145154 4.401929 18 C 5.583325 2.407080 3.564180 5.056470 5.353078 19 C 5.787596 3.575697 2.343607 4.861805 5.129464 20 C 5.116855 4.062777 1.351119 3.806196 4.069386 21 C 2.869497 4.858673 3.274260 2.401521 3.209158 22 C 1.742964 4.996468 4.690432 2.912735 3.870939 23 C 1.715139 5.974090 7.076095 4.522461 5.441036 24 C 2.543880 6.103756 6.663484 4.951393 5.917079 25 C 3.990660 7.098304 7.705511 6.407429 7.375278 26 C 4.709116 8.059112 9.050643 7.373492 8.331937 27 C 6.084175 9.113409 10.087306 8.707561 9.671481 28 C 6.769670 9.319659 9.961062 9.179272 10.147451 29 C 6.299603 8.512477 8.761833 8.431275 9.386573 30 C 4.982639 7.374524 7.552766 7.046338 8.000676 31 C 8.201105 10.567008 11.214909 10.607691 11.575568 32 H 7.357313 6.851182 5.439707 4.589390 3.644415 33 H 7.422558 7.292120 2.745963 4.936086 4.594105 34 H 3.026958 2.593213 4.474844 2.434872 2.788849 35 H 6.186126 2.682909 4.493112 6.019480 6.368924 36 H 3.735970 5.600763 3.074769 3.328689 4.060502 37 H 2.447357 6.567930 8.110733 5.294507 6.158325 38 H 4.436750 8.158573 9.399841 7.228364 8.158723 39 H 6.782928 9.924743 11.107567 9.500475 10.454162 40 H 7.123286 8.925357 8.891466 9.047896 9.983071 41 H 4.915621 6.880273 6.616041 6.597013 7.520511 42 H 5.281416 6.500103 2.262423 3.352329 3.520836 43 H 4.705990 6.982961 3.837471 2.603224 2.706319 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193102 6.625936 6.152854 0.000000 10 N 15.693237 14.242255 13.681131 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821929 15.424070 12 C 1.321297 2.200134 1.341604 7.202010 14.610199 13 C 3.610174 2.432207 1.452574 4.906298 12.358937 14 C 4.482947 2.876430 2.439957 3.780531 11.382289 15 C 4.941093 3.756645 3.294871 3.593194 10.951859 16 C 5.568362 4.251300 4.219065 4.002788 11.078239 17 C 6.191388 5.232391 5.174110 4.760137 11.242308 18 C 6.484456 5.913634 5.553496 4.992485 11.045452 19 C 5.723407 5.400820 4.775233 4.964871 11.291840 20 C 4.792396 4.295021 3.551293 4.490831 11.405494 21 C 5.790023 4.342191 3.767399 2.407425 9.951371 22 C 7.091817 5.398527 5.049790 1.301108 8.877114 23 C 9.195610 7.255019 7.183385 2.306094 7.771035 24 C 9.308320 7.569653 7.258449 1.376635 6.866956 25 C 10.636903 8.983218 8.586844 2.458322 5.391331 26 C 11.812975 10.040193 9.744039 3.736338 4.832209 27 C 13.047812 11.342783 10.980694 4.875521 3.509434 28 C 13.225627 11.695232 11.193600 5.074033 2.595330 29 C 12.193920 10.809536 10.208899 4.227092 3.511473 30 C 10.866858 9.436267 8.869488 2.843550 4.834429 31 C 14.585137 13.101858 12.564238 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575388 16.179217 33 H 2.148496 3.228266 2.129973 7.348364 14.530857 34 H 5.852490 4.212302 4.460743 4.126796 11.210383 35 H 7.532160 6.996749 6.633725 5.386096 10.714036 36 H 6.045075 4.890408 4.045901 2.564174 9.715904 37 H 10.054734 8.032463 8.076552 3.348605 7.733899 38 H 11.852895 9.950633 9.785857 4.090259 5.633898 39 H 13.957024 12.179300 11.879613 5.838733 3.489487 40 H 12.512880 11.286688 10.589095 4.860448 3.493012 41 H 10.091024 8.812220 8.149545 2.474324 5.652045 42 H 3.932234 3.306802 2.067198 4.960433 12.152056 43 H 4.154950 2.790070 2.084566 5.113606 12.451404 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615599 1.517732 0.000000 15 C 4.681852 4.131580 2.686965 1.564595 0.000000 16 C 5.077797 5.052510 3.896768 2.591145 1.482953 17 C 5.836120 5.771487 4.998264 3.828769 2.454961 18 C 6.425270 5.926052 5.313557 4.369466 2.813820 19 C 5.884785 5.003777 4.510202 3.881147 2.424731 20 C 4.918010 3.924886 3.181535 2.682993 1.472790 21 C 5.489367 4.801844 2.599158 1.471908 1.581489 22 C 6.617940 6.182809 3.884371 2.622852 2.681231 23 C 8.507582 8.410319 6.087606 4.796177 4.887158 24 C 8.803449 8.386698 6.042101 4.837583 4.724330 25 C 10.204021 9.658344 7.322130 6.191090 5.954638 26 C 11.289094 10.874198 8.488288 7.335767 7.193655 27 C 12.581454 12.067347 9.695441 8.585974 8.361965 28 C 12.893214 12.179300 9.887167 8.853071 8.485718 29 C 11.962899 11.113515 8.911880 7.937470 7.471521 30 C 10.598372 9.810196 7.585623 6.568566 6.140786 31 C 14.290367 13.516414 11.247600 10.248094 9.841684 32 H 1.080138 3.134247 4.462508 4.878383 5.454756 33 H 3.148375 1.079562 2.878858 4.062265 4.430161 34 H 5.124388 5.452074 4.160403 2.760529 2.221777 35 H 7.493508 6.979361 6.341506 5.358496 3.797324 36 H 5.965619 4.905603 2.759031 2.181997 2.211434 37 H 9.279679 9.333735 7.032239 5.738104 5.863477 38 H 11.218058 10.984455 8.576483 7.390480 7.388054 39 H 13.433164 13.002946 10.602676 9.479150 9.311336 40 H 12.390452 11.395970 9.304439 8.417430 7.853862 41 H 9.922475 9.004650 6.886816 5.943944 5.411294 42 H 4.143976 2.666197 1.086726 2.175073 2.895061 43 H 3.901603 3.177459 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761750 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640449 3.725285 4.037632 3.619205 2.644905 22 C 3.104463 4.126686 4.620546 4.559298 3.864349 23 C 4.749754 5.577268 6.283844 6.593603 6.128677 24 C 4.828619 5.531304 5.926202 6.116904 5.737511 25 C 6.068909 6.585912 6.784544 7.001880 6.783418 26 C 7.182655 7.699652 8.008497 8.321953 8.109916 27 C 8.373302 8.778758 8.951086 9.268171 9.157093 28 C 8.609059 8.897381 8.840943 9.080515 9.074397 29 C 7.713274 7.962100 7.756833 7.894310 7.917211 30 C 6.403880 6.757187 6.652824 6.765770 6.685290 31 C 9.967020 10.179486 10.037251 10.281481 10.348276 32 H 5.613255 6.302832 7.021073 6.631290 5.766136 33 H 5.521174 6.145570 6.051201 4.955975 3.929534 34 H 1.082010 2.111355 3.399435 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377471 4.349922 3.676559 2.713125 37 H 5.576315 6.348216 7.142802 7.558700 7.137743 38 H 7.278284 7.885848 8.377505 8.742640 8.450984 39 H 9.257469 9.672598 9.916356 10.283682 10.164979 40 H 8.175802 8.322917 7.931073 7.993950 8.109387 41 H 5.812481 6.128332 5.869796 5.857802 5.795268 42 H 4.299121 5.240870 5.257940 4.248734 2.947538 43 H 4.684614 5.885937 6.293352 5.539527 4.213467 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721747 3.032154 2.508934 1.400089 27 C 7.277183 5.973752 4.413338 3.780067 2.421860 28 C 7.448058 6.309129 5.212714 4.271647 2.796002 29 C 6.485980 5.518661 4.950503 3.764364 2.421356 30 C 5.126643 4.133744 3.767913 2.485200 1.399609 31 C 8.826252 7.727456 6.624513 5.707399 4.231768 32 H 6.316480 7.332819 9.050962 9.468568 10.898727 33 H 5.016047 6.466417 8.799973 8.614027 9.790196 34 H 2.971213 3.096395 4.332391 4.714756 6.047629 35 H 4.850397 5.234665 6.645130 6.196284 6.860751 36 H 1.085227 2.126333 4.476437 3.904943 4.939079 37 H 4.931833 3.482611 1.080050 2.210054 2.943450 38 H 6.288682 4.841545 2.741225 2.737984 2.161548 39 H 8.219744 6.866714 5.076362 4.654756 3.404989 40 H 6.946437 6.154464 5.889950 4.632262 3.404487 41 H 4.473647 3.736780 4.030951 2.675084 2.145756 42 H 2.759265 4.155368 6.491050 6.216739 7.364353 43 H 3.070924 4.102890 6.084191 6.130026 7.410165 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786153 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925190 13.244529 13.626106 12.746480 11.371692 33 H 11.060851 12.184973 12.180622 11.044742 9.796979 34 H 7.017623 8.281352 8.690374 7.937578 6.609358 35 H 8.038221 8.858713 8.655792 7.581734 6.610519 36 H 6.244452 7.311356 7.309760 6.235523 4.948749 37 H 2.926239 4.256596 5.285914 5.303287 4.303237 38 H 1.084525 2.131928 3.385363 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609023 9.726996 9.768401 8.695789 7.430422 43 H 8.481483 9.702593 9.978558 9.090943 7.778185 31 32 33 34 35 31 C 0.000000 32 H 15.036658 0.000000 33 H 13.469523 4.163366 0.000000 34 H 10.079693 5.524252 6.068532 0.000000 35 H 9.762648 8.060117 7.049505 4.189893 0.000000 36 H 8.627187 6.889809 4.887917 3.980461 5.092426 37 H 6.626448 9.743841 9.777979 5.032210 7.444350 38 H 4.584407 11.783616 11.266195 6.953022 8.479447 39 H 2.673774 14.058538 13.157752 9.085252 9.811620 40 H 2.675435 13.216639 11.232011 8.522286 7.679897 41 H 4.599264 10.741105 8.923786 6.170470 5.859697 42 H 11.075177 5.193274 2.573655 4.776636 6.230784 43 H 11.339728 4.807812 3.535401 4.762999 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585215 2.284107 0.000000 39 H 8.302916 4.712428 2.456400 0.000000 40 H 6.564843 6.320956 4.954605 4.299223 0.000000 41 H 4.165114 4.771866 4.293353 4.954500 2.479074 42 H 2.498140 7.499388 8.825811 10.684653 8.971257 43 H 3.209684 6.966423 8.491393 10.557115 9.544181 41 42 43 41 H 0.000000 42 H 6.631342 0.000000 43 H 7.174257 1.778603 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): 0.3240874 0.0641934 0.0618321 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 2862.2132640860 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 = 2862.1791718695 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000009 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 546. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2107 371. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 546. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2010 737. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001207 -0.000000123 0.000000007 2 9 -0.000000353 -0.000001796 -0.000000033 3 9 -0.000001165 0.000000776 -0.000000022 4 8 0.000000989 0.000000365 0.000000104 5 1 0.000001051 0.000000493 0.000000040 6 7 0.000000122 0.000001219 0.000000223 7 7 0.000000498 0.000000888 0.000000032 8 7 0.000000252 0.000001312 -0.000000032 9 7 0.000000144 -0.000000026 0.000000045 10 7 -0.000000804 -0.000001040 0.000000037 11 6 0.000000655 0.000001209 -0.000000090 12 6 -0.000000183 0.000001638 -0.000000290 13 6 0.000000214 0.000001364 0.000000066 14 6 0.000000293 0.000000576 0.000000051 15 6 -0.000000449 0.000000204 0.000000088 16 6 0.000000092 -0.000000679 0.000000081 17 6 -0.000000341 -0.000001345 0.000000025 18 6 -0.000001296 -0.000000911 -0.000000170 19 6 -0.000001112 -0.000000512 -0.000000069 20 6 -0.000000955 0.000000158 -0.000000180 21 6 -0.000000043 0.000000525 -0.000000094 22 6 0.000000326 0.000000027 -0.000000020 23 6 0.000001044 -0.000000480 0.000000163 24 6 0.000000439 -0.000000371 0.000000053 25 6 0.000000184 -0.000000538 0.000000012 26 6 0.000000628 -0.000000728 0.000000066 27 6 0.000000386 -0.000000908 0.000000009 28 6 -0.000000344 -0.000000704 0.000000116 29 6 -0.000000737 -0.000000557 -0.000000067 30 6 -0.000000513 -0.000000330 -0.000000019 31 6 -0.000000578 -0.000000954 -0.000000197 32 1 0.000000944 0.000000827 0.000000105 33 1 -0.000000677 0.000001732 -0.000000085 34 1 0.000000527 -0.000000672 0.000000083 35 1 -0.000001588 -0.000001364 -0.000000074 36 1 -0.000000373 0.000000746 -0.000000047 37 1 0.000001509 -0.000000757 0.000000118 38 1 0.000001164 -0.000000777 0.000000096 39 1 0.000000710 -0.000001060 0.000000075 40 1 -0.000001295 -0.000000460 -0.000000093 41 1 -0.000000848 -0.000000208 -0.000000042 42 1 -0.000000311 0.000001557 -0.000000074 43 1 0.000000586 0.000001684 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001796 RMS 0.000000700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000069 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= -1.05D-11 DEPred=-1.02D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.03772142D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487792D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 -0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 -0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 -0.00000 0.00000 -0.00000 -0.00000 2.80237 R24 2.78317 -0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 0.00000 0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 -0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54469 0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 -0.00000 0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 -0.00000 0.00000 0.00000 0.00000 2.79109 R33 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 -0.00000 0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 0.00000 0.00000 0.00000 0.00000 1.55291 A2 1.86620 -0.00000 0.00000 -0.00000 -0.00000 1.86619 A3 1.79354 0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 -0.00000 0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12358 A12 1.92772 -0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 -0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90441 -0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 -0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 -0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11733 0.00000 0.00000 -0.00000 -0.00000 2.11732 A25 2.10779 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3.13519 -0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 0.00000 -0.00000 -0.00000 -0.01126 D101 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 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 0.000037 0.000004 NO Predicted change in Energy=-3.267171D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675894 5.266886 7.282221 2 9 0 -1.112104 8.030575 3.892117 3 9 0 3.895918 9.709998 3.958763 4 8 0 3.114748 5.646234 4.846719 5 1 0 3.306539 5.419904 3.915000 6 7 0 5.274147 7.430742 0.935021 7 7 0 4.410499 6.014540 2.459445 8 7 0 4.980449 7.078961 3.073811 9 7 0 2.050496 7.512687 8.466845 10 7 0 -0.484071 9.387348 15.401967 11 6 0 4.610262 6.276196 1.179785 12 6 0 5.484076 7.909615 2.148460 13 6 0 4.949449 7.185159 4.522167 14 6 0 3.544668 6.939814 5.041693 15 6 0 2.434295 8.036710 4.932834 16 6 0 1.071783 7.565190 4.585877 17 6 0 0.122043 8.444035 4.215607 18 6 0 0.362425 9.864330 4.399213 19 6 0 1.650010 10.255191 4.347549 20 6 0 2.671513 9.404770 4.441661 21 6 0 3.085464 7.562573 6.293817 22 6 0 2.306270 6.890309 7.353244 23 6 0 1.026345 5.483234 8.854793 24 6 0 1.324853 6.728207 9.334691 25 6 0 0.937747 7.281971 10.646732 26 6 0 0.400397 6.469924 11.652755 27 6 0 0.030993 7.006638 12.875497 28 6 0 0.201159 8.375237 13.112463 29 6 0 0.743954 9.195419 12.117829 30 6 0 1.108017 8.648377 10.897428 31 6 0 -0.177844 8.935528 14.378898 32 1 0 4.264362 5.609190 0.403798 33 1 0 5.980285 8.834812 2.399941 34 1 0 0.846360 6.508831 4.649390 35 1 0 -0.458789 10.489121 4.744608 36 1 0 3.720662 8.340034 6.705880 37 1 0 0.459318 4.694705 9.327243 38 1 0 0.277577 5.404646 11.490601 39 1 0 -0.383007 6.371198 13.650071 40 1 0 0.876434 10.255189 12.304063 41 1 0 1.529304 9.276671 10.121846 42 1 0 5.323208 8.167814 4.797245 43 1 0 5.598892 6.417483 4.951414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186879 0.000000 3 F 5.976213 5.282536 0.000000 4 O 2.854098 4.945970 4.232359 0.000000 5 H 3.744409 5.132303 4.330610 0.977809 0.000000 6 N 7.610299 7.063173 4.029582 4.811326 4.098198 7 N 5.594303 6.051122 4.021089 2.741112 1.921187 8 N 5.649285 6.220481 2.980218 2.945632 2.502407 9 N 2.566571 5.585551 5.343833 4.209702 5.164947 10 N 9.358094 11.606546 12.257052 11.762682 12.730269 11 C 6.846090 6.571154 4.474819 4.009965 3.148703 12 C 6.916775 6.823823 3.006796 4.244668 3.749799 13 C 4.691891 6.152569 2.793234 2.416557 2.486751 14 C 3.363179 4.919025 2.995001 1.377024 1.906900 15 C 3.710353 3.695953 2.425911 2.486927 2.940148 16 C 3.594082 2.338214 3.601279 2.814985 3.169616 17 C 4.681116 1.341161 3.988830 4.145150 4.401902 18 C 5.583317 2.407081 3.564181 5.056469 5.353054 19 C 5.787587 3.575696 2.343607 4.861801 5.129443 20 C 5.116847 4.062778 1.351119 3.806195 4.069372 21 C 2.869497 4.858679 3.274255 2.401521 3.209155 22 C 1.742964 4.996487 4.690429 2.912735 3.870937 23 C 1.715139 5.974116 7.076093 4.522461 5.441034 24 C 2.543879 6.103813 6.663487 4.951392 5.917076 25 C 3.990660 7.098388 7.705519 6.407427 7.375275 26 C 4.709114 8.059205 9.050649 7.373485 8.331930 27 C 6.084173 9.113519 10.087316 8.707555 9.671475 28 C 6.769669 9.319776 9.961077 9.179269 10.147449 29 C 6.299602 8.512588 8.761851 8.431276 9.386573 30 C 4.982639 7.374618 7.552781 7.046340 8.000677 31 C 8.201104 10.567136 11.214926 10.607688 11.575565 32 H 7.357312 6.851121 5.439683 4.589393 3.644419 33 H 7.422570 7.292144 2.745990 4.936097 4.594118 34 H 3.026938 2.593212 4.474845 2.434871 2.788830 35 H 6.186121 2.682911 4.493113 6.019481 6.368902 36 H 3.735972 5.600772 3.074762 3.328688 4.060501 37 H 2.447358 6.567951 8.110731 5.294508 6.158324 38 H 4.436748 8.158656 9.399842 7.228352 8.158712 39 H 6.782926 9.924857 11.107576 9.500467 10.454153 40 H 7.123286 8.925470 8.891487 9.047900 9.983074 41 H 4.915621 6.880357 6.616058 6.597019 7.520515 42 H 5.281420 6.500102 2.262419 3.352328 3.520841 43 H 4.706002 6.982954 3.837464 2.603221 2.706326 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193107 6.625927 6.152849 0.000000 10 N 15.693244 14.242245 13.681121 7.618025 0.000000 11 C 1.354116 1.321324 2.090168 7.821928 15.424071 12 C 1.321297 2.200134 1.341604 7.202014 14.610199 13 C 3.610174 2.432208 1.452575 4.906291 12.358917 14 C 4.482952 2.876421 2.439956 3.780529 11.382287 15 C 4.941099 3.756622 3.294867 3.593207 10.951887 16 C 5.568365 4.251265 4.219056 4.002817 11.078301 17 C 6.191379 5.232342 5.174092 4.760185 11.242414 18 C 6.484441 5.913584 5.553477 4.992538 11.045573 19 C 5.723393 5.400774 4.775214 4.964908 11.291927 20 C 4.792391 4.294987 3.551279 4.490851 11.405539 21 C 5.790026 4.342181 3.767398 2.407425 9.951371 22 C 7.091822 5.398520 5.049789 1.301108 8.877114 23 C 9.195618 7.255016 7.183386 2.306094 7.771033 24 C 9.308326 7.569646 7.258445 1.376635 6.866956 25 C 10.636909 8.983210 8.586838 2.458322 5.391330 26 C 11.812977 10.040181 9.744028 3.736336 4.832209 27 C 13.047815 11.342771 10.980682 4.875519 3.509434 28 C 13.225633 11.695223 11.193591 5.074033 2.595330 29 C 12.193930 10.809529 10.208895 4.227094 3.511473 30 C 10.866868 9.436262 8.869486 2.843553 4.834428 31 C 14.585144 13.101848 12.564228 6.476292 1.159563 32 H 2.149398 2.100321 3.130810 8.575385 16.179220 33 H 2.148496 3.228266 2.129973 7.348372 14.530860 34 H 5.852500 4.212276 4.460738 4.126819 11.210434 35 H 7.532144 6.996700 6.633706 5.386159 10.714189 36 H 6.045075 4.890399 4.045898 2.564168 9.715894 37 H 10.054743 8.032462 8.076553 3.348605 7.733897 38 H 11.852892 9.950618 9.785842 4.090255 5.633898 39 H 13.957024 12.179286 11.879599 5.838730 3.489486 40 H 12.512893 11.286683 10.589094 4.860451 3.493012 41 H 10.091038 8.812217 8.149548 2.474330 5.652044 42 H 3.932233 3.306801 2.067198 4.960423 12.152033 43 H 4.154945 2.790081 2.084567 5.113594 12.451370 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060814 3.615607 1.517732 0.000000 15 C 4.681839 4.131592 2.686966 1.564596 0.000000 16 C 5.077776 5.052520 3.896765 2.591144 1.482953 17 C 5.836082 5.771490 4.998258 3.828767 2.454961 18 C 6.425227 5.926053 5.313554 4.369467 2.813821 19 C 5.884745 5.003777 4.510198 3.881145 2.424731 20 C 4.917983 3.924891 3.181532 2.682992 1.472790 21 C 5.489362 4.801850 2.599158 1.471908 1.581488 22 C 6.617938 6.182815 3.884370 2.622851 2.681233 23 C 8.507584 8.410326 6.087605 4.796176 4.887159 24 C 8.803449 8.386702 6.042093 4.837581 4.724340 25 C 10.204021 9.658347 7.322119 6.191088 5.954655 26 C 11.289092 10.874195 8.488270 7.335760 7.193671 27 C 12.581451 12.067344 9.695421 8.585969 8.361985 28 C 12.893214 12.179301 9.887150 8.853069 8.485743 29 C 11.962901 11.113522 8.911869 7.937472 7.471547 30 C 10.598375 9.810204 7.585615 6.568568 6.140809 31 C 14.290367 13.516414 11.247581 10.248091 9.841711 32 H 1.080138 3.134247 4.462508 4.878379 5.454738 33 H 3.148374 1.079562 2.878857 4.062278 4.430187 34 H 5.124377 5.452088 4.160402 2.760528 2.221777 35 H 7.493463 6.979361 6.341504 5.358499 3.797325 36 H 5.965613 4.905605 2.759031 2.181996 2.211434 37 H 9.279683 9.333743 7.032240 5.738104 5.863477 38 H 11.218052 10.984448 8.576462 7.390470 7.388065 39 H 13.433160 13.002940 10.602653 9.479142 9.311356 40 H 12.390457 11.395980 9.304431 8.417434 7.853891 41 H 9.922480 9.004663 6.886815 5.943951 5.411318 42 H 4.143974 2.666196 1.086726 2.175073 2.895064 43 H 3.901607 3.177451 1.093324 2.121513 3.554845 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761748 2.373263 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332495 0.000000 21 C 2.640451 3.725291 4.037642 3.619210 2.644906 22 C 3.104472 4.126703 4.620566 4.559310 3.864354 23 C 4.749764 5.577289 6.283867 6.593617 6.128683 24 C 4.828646 5.531350 5.926254 6.116938 5.737528 25 C 6.068949 6.585980 6.784620 7.001933 6.783445 26 C 7.182697 7.699725 8.008577 8.322008 8.109942 27 C 8.373352 8.778843 8.951181 9.268236 9.157126 28 C 8.609114 8.897474 8.841049 9.080590 9.074436 29 C 7.713327 7.962190 7.756935 7.894385 7.917251 30 C 6.403927 6.757265 6.652913 6.765835 6.685325 31 C 9.967079 10.179587 10.037365 10.281563 10.348319 32 H 5.613224 6.302780 7.021016 6.631239 5.766102 33 H 5.521200 6.145596 6.051227 4.956000 3.929561 34 H 1.082010 2.111354 3.399435 3.843459 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480138 4.377481 4.349937 3.676568 2.713128 37 H 5.576320 6.348232 7.142821 7.558710 7.137747 38 H 7.278319 7.885912 8.377575 8.742686 8.451004 39 H 9.257519 9.672685 9.916452 10.283748 10.165012 40 H 8.175858 8.323011 7.931181 7.994031 8.109432 41 H 5.812525 6.128403 5.869879 5.857865 5.795304 42 H 4.299122 5.240870 5.257943 4.248736 2.947539 43 H 4.684610 5.885933 6.293351 5.539525 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092757 4.721745 3.032154 2.508934 1.400089 27 C 7.277181 5.973750 4.413337 3.780066 2.421859 28 C 7.448059 6.309129 5.212713 4.271646 2.796001 29 C 6.485983 5.518662 4.950501 3.764364 2.421356 30 C 5.126646 4.133746 3.767912 2.485200 1.399609 31 C 8.826252 7.727455 6.624511 5.707398 4.231768 32 H 6.316473 7.332816 9.050963 9.468567 10.898727 33 H 5.016059 6.466427 8.799983 8.614035 9.790202 34 H 2.971212 3.096400 4.332397 4.714778 6.047662 35 H 4.850408 5.234690 6.645160 6.196347 6.860844 36 H 1.085227 2.126332 4.476436 3.904938 4.939072 37 H 4.931834 3.482612 1.080049 2.210053 2.943449 38 H 6.288676 4.841541 2.741225 2.737983 2.161548 39 H 8.219741 6.866711 5.076362 4.654755 3.404988 40 H 6.946442 6.154467 5.889948 4.632262 3.404487 41 H 4.473653 3.736784 4.030949 2.675085 2.145756 42 H 2.759265 4.155366 6.491048 6.216730 7.364339 43 H 3.070928 4.102891 6.084190 6.130015 7.410146 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722436 32 H 11.925188 13.244529 13.626107 12.746483 11.371694 33 H 11.060850 12.184973 12.180625 11.044752 9.796991 34 H 7.017658 8.281393 8.690418 7.937621 6.609395 35 H 8.038323 8.858833 8.655924 7.581863 6.610628 36 H 6.244441 7.311346 7.309751 6.235517 4.948744 37 H 2.926240 4.256595 5.285911 5.303283 4.303233 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405001 3.871143 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609002 9.726974 9.768381 8.695775 7.430411 43 H 8.481455 9.702561 9.978529 9.090922 7.778170 31 32 33 34 35 31 C 0.000000 32 H 15.036660 0.000000 33 H 13.469525 4.163366 0.000000 34 H 10.079741 5.524232 6.068558 0.000000 35 H 9.762793 8.060057 7.049530 4.189892 0.000000 36 H 8.627177 6.889800 4.887925 3.980461 5.092443 37 H 6.626445 9.743845 9.777989 5.032212 7.444375 38 H 4.584407 11.783612 11.266189 6.953050 8.479536 39 H 2.673774 14.058536 13.157747 9.085293 9.811743 40 H 2.675435 13.216643 11.232025 8.522331 7.680032 41 H 4.599264 10.741108 8.923805 6.170505 5.859798 42 H 11.075155 5.193273 2.573655 4.776637 6.230789 43 H 11.339695 4.807818 3.535386 4.762996 7.301816 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585203 2.284112 0.000000 39 H 8.302904 4.712429 2.456400 0.000000 40 H 6.564839 6.320951 4.954605 4.299223 0.000000 41 H 4.165113 4.771863 4.293353 4.954501 2.479074 42 H 2.498139 7.499387 8.825787 10.684627 8.971246 43 H 3.209689 6.966424 8.491361 10.557078 9.544163 41 42 43 41 H 0.000000 42 H 6.631339 0.000000 43 H 7.174251 1.778603 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): 0.3240863 0.0641931 0.0618320 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 2862.2123674361 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 = 2862.1782752342 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000032 0.000016 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3047. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3026 904. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3047. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2245 2154. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001135 -0.000000402 0.000000199 2 9 -0.000000244 -0.000001804 0.000000068 3 9 -0.000001093 0.000000852 -0.000000177 4 8 0.000000928 0.000000510 -0.000000032 5 1 0.000001134 0.000000388 0.000000174 6 7 -0.000000242 0.000001616 -0.000000291 7 7 0.000001000 0.000000995 -0.000000090 8 7 0.000000204 0.000001494 0.000000174 9 7 -0.000000031 -0.000000022 -0.000000060 10 7 -0.000000851 -0.000001002 -0.000000091 11 6 0.000000626 0.000000804 0.000000204 12 6 -0.000000100 0.000001201 0.000000117 13 6 0.000000060 0.000001310 -0.000000092 14 6 0.000000245 0.000000721 -0.000000127 15 6 0.000000004 0.000000021 -0.000000251 16 6 -0.000000200 -0.000000523 -0.000000027 17 6 -0.000000470 -0.000001009 0.000000003 18 6 -0.000001091 -0.000001224 0.000000034 19 6 -0.000001493 0.000000038 -0.000000177 20 6 -0.000001108 -0.000000019 0.000000110 21 6 0.000000021 0.000000259 0.000000215 22 6 0.000000483 0.000000204 0.000000087 23 6 0.000001260 -0.000000485 -0.000000105 24 6 0.000000458 -0.000000278 0.000000082 25 6 0.000000245 -0.000000354 0.000000032 26 6 0.000000653 -0.000000702 -0.000000012 27 6 0.000000364 -0.000000599 0.000000186 28 6 -0.000000336 -0.000000838 -0.000000119 29 6 -0.000000866 -0.000000573 0.000000134 30 6 -0.000000483 -0.000000592 -0.000000078 31 6 -0.000000596 -0.000000982 0.000000087 32 1 0.000000916 0.000000828 -0.000000039 33 1 -0.000000680 0.000001862 -0.000000052 34 1 0.000000517 -0.000000877 0.000000021 35 1 -0.000001462 -0.000001445 -0.000000099 36 1 -0.000000417 0.000000881 -0.000000057 37 1 0.000001479 -0.000000833 0.000000152 38 1 0.000001160 -0.000000853 0.000000092 39 1 0.000000683 -0.000001045 0.000000068 40 1 -0.000001308 -0.000000458 -0.000000085 41 1 -0.000000792 -0.000000189 -0.000000131 42 1 -0.000000326 0.000001512 -0.000000023 43 1 0.000000616 0.000001609 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001862 RMS 0.000000710 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 0.000000073 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= 6.09D-11 DEPred=-3.27D-11 R=-1.87D+00 Trust test=-1.87D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21264 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.02018342D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487793D-03 Quartic linear search produced a step of -0.85357. Iteration 1 RMS(Cart)= 0.00003082 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 -0.00000 0.00000 3.29372 R2 3.24114 -0.00000 -0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 0.00000 0.00000 -0.00000 0.00000 2.55325 R5 1.84779 -0.00000 -0.00000 0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 -0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 -0.00000 0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 -0.00000 0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 -0.00000 0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 -0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 -0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 0.00000 -0.00000 0.00000 -0.00000 2.95666 R22 2.78150 0.00000 0.00000 -0.00000 0.00000 2.78150 R23 2.80237 0.00000 0.00000 -0.00000 0.00000 2.80238 R24 2.78317 0.00000 -0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 0.00000 0.00000 -0.00000 0.00000 2.98858 R26 2.54340 -0.00000 -0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 -0.00000 0.00000 2.04470 R28 2.74416 -0.00000 -0.00000 0.00000 0.00000 2.74416 R29 2.54469 -0.00000 0.00000 0.00000 0.00000 2.54469 R30 2.05629 -0.00000 -0.00000 0.00000 0.00000 2.05629 R31 2.51805 0.00000 0.00000 -0.00000 0.00000 2.51805 R32 2.79109 -0.00000 -0.00000 0.00000 -0.00000 2.79109 R33 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 0.00000 0.00000 -0.00000 0.00000 2.58372 R35 2.04100 0.00000 0.00000 -0.00000 0.00000 2.04100 R36 2.78884 0.00000 0.00000 -0.00000 0.00000 2.78884 R37 2.64578 0.00000 0.00000 -0.00000 0.00000 2.64578 R38 2.64488 -0.00000 -0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 -0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 -0.00000 -0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 -0.00000 -0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 0.00000 0.00000 -0.00000 0.00000 2.71321 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 0.00000 0.00000 -0.00000 0.00000 2.04733 A1 1.55291 -0.00000 -0.00000 -0.00000 -0.00000 1.55291 A2 1.86619 0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 -0.00000 -0.00000 0.00000 -0.00000 1.79354 A4 1.79261 0.00000 0.00000 -0.00000 0.00000 1.79261 A5 1.90881 -0.00000 -0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 0.00000 -0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 -0.00000 -0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 -0.00000 -0.00000 0.00000 -0.00000 2.15754 A11 2.12358 0.00000 0.00000 -0.00000 0.00000 2.12359 A12 1.92772 0.00000 0.00000 -0.00000 0.00000 1.92772 A13 2.21125 -0.00000 -0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 -0.00000 -0.00000 0.00000 0.00000 2.14420 A15 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 0.00000 0.00000 -0.00000 0.00000 1.88721 A17 1.90441 -0.00000 -0.00000 -0.00000 -0.00000 1.90440 A18 1.95828 -0.00000 -0.00000 0.00000 0.00000 1.95828 A19 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 0.00000 0.00000 0.00000 0.00000 1.97400 A22 2.01215 0.00000 0.00000 -0.00000 0.00000 2.01215 A23 2.00480 -0.00000 -0.00000 0.00000 -0.00000 2.00480 A24 2.11732 -0.00000 0.00000 0.00000 0.00000 2.11733 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D94 -0.00710 -0.00000 -0.00000 0.00000 0.00000 -0.00710 D95 -0.00717 -0.00000 -0.00000 0.00000 0.00000 -0.00717 D96 3.13519 0.00000 0.00000 0.00000 0.00000 3.13519 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 -0.00000 -0.00000 0.00000 -0.00000 -3.13999 D99 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D100 -0.01126 0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 -0.00000 -0.00000 0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 -0.00000 0.00000 -0.00000 -3.13956 D103 3.13370 0.00000 0.00000 0.00000 0.00000 3.13371 D104 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D108 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 -0.00000 -0.00000 0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 -0.00000 -0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.682924D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675949 5.266864 7.282235 2 9 0 -1.112111 8.030599 3.892188 3 9 0 3.895917 9.710002 3.958760 4 8 0 3.114749 5.646236 4.846708 5 1 0 3.306551 5.419900 3.914993 6 7 0 5.274110 7.430740 0.935000 7 7 0 4.410513 6.014520 2.459436 8 7 0 4.980446 7.078955 3.073795 9 7 0 2.050506 7.512683 8.466840 10 7 0 -0.484127 9.387368 15.401932 11 6 0 4.610255 6.276178 1.179774 12 6 0 5.484044 7.909619 2.148437 13 6 0 4.949453 7.185156 4.522150 14 6 0 3.544675 6.939813 5.041685 15 6 0 2.434305 8.036713 4.932843 16 6 0 1.071786 7.565200 4.585904 17 6 0 0.122043 8.444051 4.215659 18 6 0 0.362433 9.864344 4.399272 19 6 0 1.650018 10.255202 4.347590 20 6 0 2.671519 9.404776 4.441678 21 6 0 3.085487 7.562566 6.293818 22 6 0 2.306297 6.890299 7.353247 23 6 0 1.026390 5.483215 8.854802 24 6 0 1.324872 6.728198 9.334690 25 6 0 0.937750 7.281968 10.646724 26 6 0 0.400379 6.469927 11.652741 27 6 0 0.030961 7.006647 12.875476 28 6 0 0.201131 8.375246 13.112442 29 6 0 0.743946 9.195421 12.117813 30 6 0 1.108024 8.648374 10.897419 31 6 0 -0.177887 8.935542 14.378870 32 1 0 4.264361 5.609165 0.403792 33 1 0 5.980236 8.834827 2.399910 34 1 0 0.846362 6.508840 4.649412 35 1 0 -0.458774 10.489135 4.744685 36 1 0 3.720692 8.340022 6.705879 37 1 0 0.459375 4.694680 9.327256 38 1 0 0.277553 5.404650 11.490589 39 1 0 -0.383055 6.371212 13.650046 40 1 0 0.876430 10.255191 12.304046 41 1 0 1.529325 9.276662 10.121841 42 1 0 5.323215 8.167811 4.797225 43 1 0 5.598898 6.417479 4.951395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186900 0.000000 3 F 5.976221 5.282535 0.000000 4 O 2.854096 4.945972 4.232360 0.000000 5 H 3.744410 5.132333 4.330617 0.977809 0.000000 6 N 7.610290 7.063187 4.029587 4.811315 4.098185 7 N 5.594302 6.051175 4.021115 2.741113 1.921184 8 N 5.649279 6.220502 2.980231 2.945629 2.502399 9 N 2.566571 5.585502 5.343832 4.209703 5.164950 10 N 9.358096 11.606438 12.257042 11.762684 12.730272 11 C 6.846087 6.571199 4.474839 4.009959 3.148694 12 C 6.916764 6.823823 3.006791 4.244659 3.749786 13 C 4.691881 6.152575 2.793240 2.416558 2.486744 14 C 3.363177 4.919026 2.995003 1.377024 1.906902 15 C 3.710365 3.695953 2.425911 2.486927 2.940161 16 C 3.594101 2.338214 3.601278 2.814985 3.169639 17 C 4.681135 1.341161 3.988829 4.145151 4.401929 18 C 5.583334 2.407081 3.564180 5.056469 5.353078 19 C 5.787601 3.575697 2.343607 4.861802 5.129463 20 C 5.116858 4.062778 1.351119 3.806195 4.069385 21 C 2.869497 4.858674 3.274260 2.401521 3.209159 22 C 1.742964 4.996472 4.690432 2.912735 3.870940 23 C 1.715139 5.974102 7.076096 4.522459 5.441035 24 C 2.543880 6.103767 6.663487 4.951392 5.917079 25 C 3.990660 7.098320 7.705515 6.407428 7.375278 26 C 4.709115 8.059126 9.050647 7.373490 8.331936 27 C 6.084174 9.113428 10.087311 8.707559 9.671480 28 C 6.769670 9.319682 9.961069 9.179271 10.147451 29 C 6.299603 8.512501 8.761841 8.431274 9.386574 30 C 4.982640 7.374545 7.552773 7.046338 8.000677 31 C 8.201105 10.567034 11.214917 10.607690 11.575568 32 H 7.357312 6.851183 5.439707 4.589389 3.644414 33 H 7.422556 7.292123 2.745965 4.936086 4.594104 34 H 3.026958 2.593213 4.474844 2.434870 2.788852 35 H 6.186139 2.682910 4.493112 6.019480 6.368925 36 H 3.735969 5.600767 3.074770 3.328689 4.060502 37 H 2.447357 6.567945 8.110735 5.294505 6.158324 38 H 4.436749 8.158583 9.399844 7.228361 8.158721 39 H 6.782927 9.924762 11.107572 9.500473 10.454160 40 H 7.123287 8.925383 8.891475 9.047896 9.983073 41 H 4.915622 6.880294 6.616049 6.597014 7.520513 42 H 5.281413 6.500104 2.262423 3.352329 3.520835 43 H 4.705982 6.982959 3.837470 2.603223 2.706316 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193104 6.625936 6.152854 0.000000 10 N 15.693241 14.242254 13.681130 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821930 15.424072 12 C 1.321297 2.200134 1.341604 7.202011 14.610200 13 C 3.610174 2.432207 1.452574 4.906297 12.358932 14 C 4.482947 2.876430 2.439958 3.780530 11.382288 15 C 4.941098 3.756648 3.294875 3.593194 10.951864 16 C 5.568367 4.251302 4.219068 4.002789 11.078250 17 C 6.191391 5.232391 5.174111 4.760143 11.242331 18 C 6.484456 5.913633 5.553497 4.992495 11.045483 19 C 5.723407 5.400818 4.775233 4.964879 11.291864 20 C 4.792399 4.295022 3.551294 4.490835 11.405506 21 C 5.790024 4.342191 3.767400 2.407426 9.951371 22 C 7.091818 5.398527 5.049790 1.301108 8.877114 23 C 9.195610 7.255017 7.183383 2.306094 7.771035 24 C 9.308321 7.569652 7.258448 1.376635 6.866956 25 C 10.636904 8.983217 8.586843 2.458322 5.391330 26 C 11.812975 10.040190 9.744037 3.736338 4.832209 27 C 13.047813 11.342781 10.980692 4.875521 3.509434 28 C 13.225630 11.695231 11.193599 5.074033 2.595330 29 C 12.193924 10.809537 10.208900 4.227092 3.511473 30 C 10.866862 9.436268 8.869488 2.843550 4.834429 31 C 14.585141 13.101858 12.564237 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575389 16.179221 33 H 2.148496 3.228267 2.129973 7.348366 14.530859 34 H 5.852496 4.212305 4.460746 4.126793 11.210389 35 H 7.532160 6.996749 6.633725 5.386111 10.714077 36 H 6.045076 4.890408 4.045900 2.564176 9.715903 37 H 10.054733 8.032460 8.076548 3.348605 7.733900 38 H 11.852893 9.950629 9.785854 4.090259 5.633897 39 H 13.957024 12.179297 11.879611 5.838733 3.489486 40 H 12.512886 11.286690 10.589096 4.860447 3.493012 41 H 10.091030 8.812222 8.149547 2.474324 5.652045 42 H 3.932234 3.306802 2.067198 4.960433 12.152052 43 H 4.154950 2.790070 2.084566 5.113601 12.451392 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615600 1.517732 0.000000 15 C 4.681856 4.131583 2.686966 1.564595 0.000000 16 C 5.077801 5.052514 3.896768 2.591144 1.482953 17 C 5.836122 5.771488 4.998263 3.828767 2.454961 18 C 6.425270 5.926053 5.313557 4.369466 2.813820 19 C 5.884784 5.003777 4.510202 3.881146 2.424731 20 C 4.918011 3.924888 3.181535 2.682992 1.472789 21 C 5.489368 4.801844 2.599157 1.471908 1.581489 22 C 6.617940 6.182810 3.884369 2.622851 2.681232 23 C 8.507581 8.410318 6.087602 4.796175 4.887160 24 C 8.803449 8.386698 6.042098 4.837582 4.724332 25 C 10.204021 9.658345 7.322127 6.191090 5.954641 26 C 11.289094 10.874197 8.488284 7.335765 7.193657 27 C 12.581453 12.067346 9.695437 8.585973 8.361968 28 C 12.893216 12.179301 9.887163 8.853071 8.485723 29 C 11.962902 11.113518 8.911877 7.937470 7.471526 30 C 10.598375 9.810198 7.585620 6.568566 6.140790 31 C 14.290369 13.516415 11.247595 10.248093 9.841689 32 H 1.080138 3.134247 4.462508 4.878384 5.454760 33 H 3.148375 1.079562 2.878859 4.062266 4.430165 34 H 5.124394 5.452078 4.160403 2.760527 2.221777 35 H 7.493507 6.979361 6.341507 5.358497 3.797325 36 H 5.965619 4.905603 2.759029 2.181997 2.211434 37 H 9.279677 9.333733 7.032234 5.738102 5.863480 38 H 11.218056 10.984454 8.576479 7.390479 7.388055 39 H 13.433163 13.002945 10.602671 9.479148 9.311339 40 H 12.390457 11.395973 9.304436 8.417431 7.853868 41 H 9.922479 9.004653 6.886814 5.943945 5.411299 42 H 4.143976 2.666197 1.086726 2.175074 2.895062 43 H 3.901603 3.177459 1.093325 2.121513 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332495 0.000000 21 C 2.640449 3.725287 4.037637 3.619208 2.644906 22 C 3.104463 4.126689 4.620553 4.559303 3.864351 23 C 4.749759 5.577279 6.283858 6.593613 6.128682 24 C 4.828622 5.531313 5.926217 6.116915 5.737516 25 C 6.068914 6.585925 6.784564 7.001895 6.783426 26 C 7.182659 7.699664 8.008515 8.321967 8.109923 27 C 8.373309 8.778773 8.951108 9.268188 9.157102 28 C 8.609068 8.897400 8.840970 9.080536 9.074408 29 C 7.713284 7.962120 7.756861 7.894332 7.917223 30 C 6.403889 6.757205 6.652849 6.765790 6.685301 31 C 9.967030 10.179507 10.037280 10.281504 10.348288 32 H 5.613259 6.302834 7.021072 6.631289 5.766137 33 H 5.521178 6.145573 6.051203 4.955976 3.929537 34 H 1.082010 2.111355 3.399436 3.843460 3.429402 35 H 3.304122 2.190796 1.088143 2.158567 3.326617 36 H 3.480136 4.377475 4.349930 3.676565 2.713129 37 H 5.576321 6.348228 7.142818 7.558711 7.137749 38 H 7.278286 7.885857 8.377520 8.742651 8.450989 39 H 9.257475 9.672613 9.916378 10.283699 10.164988 40 H 8.175813 8.322940 7.931103 7.993975 8.109400 41 H 5.812490 6.128350 5.869821 5.857823 5.795280 42 H 4.299122 5.240870 5.257942 4.248735 2.947539 43 H 4.684612 5.885936 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032154 2.508934 1.400089 27 C 7.277183 5.973752 4.413337 3.780067 2.421860 28 C 7.448059 6.309129 5.212714 4.271647 2.796002 29 C 6.485981 5.518661 4.950504 3.764364 2.421356 30 C 5.126644 4.133744 3.767914 2.485200 1.399609 31 C 8.826252 7.727455 6.624513 5.707398 4.231768 32 H 6.316481 7.332820 9.050961 9.468568 10.898728 33 H 5.016048 6.466417 8.799972 8.614028 9.790198 34 H 2.971210 3.096392 4.332392 4.714756 6.047630 35 H 4.850402 5.234675 6.645149 6.196304 6.860777 36 H 1.085227 2.126333 4.476436 3.904943 4.939079 37 H 4.931833 3.482611 1.080050 2.210054 2.943450 38 H 6.288682 4.841545 2.741223 2.737984 2.161548 39 H 8.219744 6.866713 5.076361 4.654756 3.404988 40 H 6.946438 6.154464 5.889951 4.632262 3.404487 41 H 4.473648 3.736780 4.030952 2.675085 2.145756 42 H 2.759265 4.155368 6.491047 6.216738 7.364351 43 H 3.070922 4.102886 6.084182 6.130019 7.410157 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925189 13.244529 13.626108 12.746484 11.371696 33 H 11.060851 12.184974 12.180623 11.044745 9.796982 34 H 7.017623 8.281354 8.690378 7.937583 6.609362 35 H 8.038247 8.858743 8.655827 7.581771 6.610551 36 H 6.244452 7.311356 7.309760 6.235523 4.948749 37 H 2.926237 4.256595 5.285914 5.303288 4.303238 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609021 9.726994 9.768398 8.695787 7.430420 43 H 8.481474 9.702583 9.978548 9.090933 7.778177 31 32 33 34 35 31 C 0.000000 32 H 15.036661 0.000000 33 H 13.469524 4.163366 0.000000 34 H 10.079698 5.524258 6.068536 0.000000 35 H 9.762687 8.060116 7.049507 4.189893 0.000000 36 H 8.627186 6.889809 4.887917 3.980459 5.092435 37 H 6.626448 9.743840 9.777977 5.032213 7.444371 38 H 4.584407 11.783613 11.266195 6.953020 8.479468 39 H 2.673774 14.058537 13.157752 9.085253 9.811650 40 H 2.675435 13.216644 11.232015 8.522292 7.679936 41 H 4.599264 10.741110 8.923790 6.170475 5.859730 42 H 11.075173 5.193274 2.573655 4.776636 6.230787 43 H 11.339717 4.807812 3.535401 4.762997 7.301815 36 37 38 39 40 36 H 0.000000 37 H 5.549444 0.000000 38 H 6.585216 2.284103 0.000000 39 H 8.302916 4.712426 2.456400 0.000000 40 H 6.564843 6.320957 4.954605 4.299223 0.000000 41 H 4.165114 4.771868 4.293353 4.954500 2.479074 42 H 2.498139 7.499385 8.825808 10.684650 8.971255 43 H 3.209680 6.966412 8.491384 10.557104 9.544172 41 42 43 41 H 0.000000 42 H 6.631342 0.000000 43 H 7.174250 1.778603 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): 0.3240869 0.0641933 0.0618321 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 2862.2127966338 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 = 2862.1787044350 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000004 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000027 -0.000014 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3060. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 2239 2156. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3060. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2510 1445. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001112 -0.000000251 0.000000065 2 9 -0.000000156 -0.000001745 0.000000083 3 9 -0.000000989 0.000000826 -0.000000144 4 8 0.000001098 0.000000291 0.000000105 5 1 0.000000962 0.000000485 0.000000018 6 7 -0.000000062 0.000001453 -0.000000124 7 7 0.000000816 0.000001071 0.000000069 8 7 0.000000003 0.000001343 -0.000000052 9 7 0.000000206 -0.000000031 0.000000160 10 7 -0.000000870 -0.000001018 -0.000000060 11 6 0.000000615 0.000000958 0.000000052 12 6 -0.000000046 0.000001403 0.000000073 13 6 0.000000248 0.000001239 -0.000000044 14 6 0.000000417 0.000000718 0.000000009 15 6 -0.000000198 -0.000000125 0.000000045 16 6 -0.000000035 -0.000000638 -0.000000073 17 6 -0.000000565 -0.000001017 -0.000000118 18 6 -0.000001152 -0.000000994 0.000000070 19 6 -0.000001573 -0.000000334 -0.000000056 20 6 -0.000001055 0.000000180 -0.000000159 21 6 -0.000000061 0.000000489 -0.000000132 22 6 0.000000391 0.000000050 0.000000044 23 6 0.000001058 -0.000000523 0.000000083 24 6 0.000000483 -0.000000326 -0.000000011 25 6 0.000000204 -0.000000490 0.000000016 26 6 0.000000683 -0.000000758 0.000000105 27 6 0.000000348 -0.000000899 0.000000038 28 6 -0.000000364 -0.000000764 -0.000000006 29 6 -0.000000756 -0.000000512 -0.000000077 30 6 -0.000000528 -0.000000358 -0.000000039 31 6 -0.000000558 -0.000000925 0.000000021 32 1 0.000000938 0.000000816 0.000000047 33 1 -0.000000707 0.000001806 -0.000000086 34 1 0.000000512 -0.000000797 0.000000074 35 1 -0.000001422 -0.000001489 -0.000000037 36 1 -0.000000436 0.000000859 -0.000000045 37 1 0.000001484 -0.000000760 0.000000104 38 1 0.000001173 -0.000000779 0.000000109 39 1 0.000000694 -0.000001044 0.000000067 40 1 -0.000001316 -0.000000457 -0.000000092 41 1 -0.000000828 -0.000000212 -0.000000048 42 1 -0.000000381 0.000001529 -0.000000033 43 1 0.000000615 0.000001728 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001806 RMS 0.000000701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000062 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= -5.46D-11 DEPred=-2.68D-11 R= 2.03D+00 Trust test= 2.03D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-8.41010775D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487789D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 -0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 -0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 0.00000 0.00000 -0.00000 -0.00000 2.95665 R22 2.78150 0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80238 0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 -0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 0.00000 0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 -0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54469 -0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 -0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 0.00000 0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 -0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86620 0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 -0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 0.00000 0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 -0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12358 A12 1.92772 -0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90440 -0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 -0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A20 1.90840 -0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 -0.00000 0.00000 0.00000 0.00000 1.97400 A22 2.01215 -0.00000 0.00000 0.00000 0.00000 2.01216 A23 2.00480 0.00000 0.00000 -0.00000 -0.00000 2.00480 A24 2.11733 0.00000 0.00000 -0.00000 -0.00000 2.11733 A25 2.10779 0.00000 0.00000 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0.00000 0.00000 -0.21401 D60 -2.55878 0.00000 0.00000 0.00001 0.00001 -2.55878 D61 2.28536 -0.00000 0.00000 -0.00001 -0.00001 2.28535 D62 -0.05941 -0.00000 0.00000 -0.00000 -0.00000 -0.05941 D63 3.13514 0.00000 0.00000 0.00000 0.00000 3.13515 D64 -0.20060 -0.00000 0.00000 0.00000 0.00000 -0.20060 D65 -0.02372 -0.00000 0.00000 -0.00000 -0.00000 -0.02372 D66 2.92372 -0.00000 0.00000 -0.00000 -0.00000 2.92372 D67 -2.82753 0.00000 0.00000 0.00000 0.00000 -2.82753 D68 0.50822 -0.00000 0.00000 0.00000 0.00000 0.50822 D69 0.50432 0.00000 0.00000 0.00000 0.00000 0.50433 D70 -2.44311 0.00000 0.00000 0.00000 0.00000 -2.44311 D71 -0.26954 -0.00000 0.00000 -0.00000 -0.00000 -0.26954 D72 2.66466 -0.00000 0.00000 -0.00000 -0.00000 2.66466 D73 2.75024 0.00000 0.00000 -0.00000 -0.00000 2.75024 D74 -0.25929 -0.00000 0.00000 -0.00001 -0.00001 -0.25929 D75 -0.08367 -0.00000 0.00000 -0.00001 -0.00001 -0.08368 D76 3.04323 0.00000 0.00000 -0.00000 -0.00000 3.04323 D77 1.24515 0.00000 0.00000 -0.00001 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D96 3.13519 0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D100 -0.01126 0.00000 0.00000 -0.00000 -0.00000 -0.01126 D101 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13371 0.00000 0.00000 -0.00000 -0.00000 3.13371 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.645319D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675942 5.266864 7.282229 2 9 0 -1.112118 8.030608 3.892222 3 9 0 3.895911 9.710001 3.958749 4 8 0 3.114755 5.646231 4.846706 5 1 0 3.306550 5.419897 3.914988 6 7 0 5.274112 7.430740 0.934995 7 7 0 4.410513 6.014520 2.459430 8 7 0 4.980447 7.078955 3.073789 9 7 0 2.050518 7.512677 8.466841 10 7 0 -0.484147 9.387379 15.401917 11 6 0 4.610257 6.276178 1.179768 12 6 0 5.484047 7.909618 2.148432 13 6 0 4.949456 7.185155 4.522144 14 6 0 3.544679 6.939809 5.041682 15 6 0 2.434309 8.036707 4.932842 16 6 0 1.071787 7.565198 4.585909 17 6 0 0.122041 8.444054 4.215685 18 6 0 0.362434 9.864345 4.399314 19 6 0 1.650019 10.255202 4.347619 20 6 0 2.671520 9.404773 4.441683 21 6 0 3.085493 7.562560 6.293817 22 6 0 2.306304 6.890294 7.353245 23 6 0 1.026385 5.483216 8.854797 24 6 0 1.324877 6.728195 9.334688 25 6 0 0.937753 7.281968 10.646721 26 6 0 0.400388 6.469927 11.652741 27 6 0 0.030965 7.006650 12.875473 28 6 0 0.201125 8.375251 13.112433 29 6 0 0.743936 9.195425 12.117801 30 6 0 1.108019 8.648375 10.897410 31 6 0 -0.177901 8.935550 14.378857 32 1 0 4.264362 5.609165 0.403786 33 1 0 5.980239 8.834825 2.399906 34 1 0 0.846363 6.508837 4.649407 35 1 0 -0.458767 10.489132 4.744747 36 1 0 3.720696 8.340018 6.705877 37 1 0 0.459361 4.694685 9.327248 38 1 0 0.277569 5.404649 11.490593 39 1 0 -0.383048 6.371215 13.650045 40 1 0 0.876411 10.255197 12.304029 41 1 0 1.529316 9.276663 10.121830 42 1 0 5.323216 8.167810 4.797219 43 1 0 5.598904 6.417480 4.951388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186878 0.000000 3 F 5.976224 5.282532 0.000000 4 O 2.854098 4.945982 4.232363 0.000000 5 H 3.744411 5.132344 4.330618 0.977809 0.000000 6 N 7.610294 7.063212 4.029585 4.811318 4.098189 7 N 5.594306 6.051194 4.021113 2.741115 1.921187 8 N 5.649283 6.220516 2.980231 2.945630 2.502403 9 N 2.566571 5.585486 5.343837 4.209703 5.164950 10 N 9.358095 11.606388 12.257042 11.762685 12.730272 11 C 6.846090 6.571225 4.474837 4.009961 3.148698 12 C 6.916769 6.823843 3.006793 4.244661 3.749790 13 C 4.691887 6.152582 2.793245 2.416558 2.486748 14 C 3.363180 4.919030 2.995007 1.377024 1.906902 15 C 3.710360 3.695953 2.425912 2.486926 2.940158 16 C 3.594091 2.338214 3.601276 2.814990 3.169640 17 C 4.681115 1.341161 3.988827 4.145159 4.401937 18 C 5.583309 2.407081 3.564180 5.056472 5.353084 19 C 5.787584 3.575696 2.343608 4.861805 5.129468 20 C 5.116851 4.062776 1.351119 3.806197 4.069387 21 C 2.869497 4.858668 3.274266 2.401521 3.209158 22 C 1.742964 4.996459 4.690437 2.912735 3.870939 23 C 1.715139 5.974072 7.076098 4.522461 5.441036 24 C 2.543880 6.103741 6.663490 4.951394 5.917079 25 C 3.990660 7.098287 7.705518 6.407429 7.375278 26 C 4.709116 8.059097 9.050650 7.373492 8.331936 27 C 6.084175 9.113393 10.087313 8.707561 9.671481 28 C 6.769670 9.319638 9.961070 9.179272 10.147451 29 C 6.299602 8.512454 8.761842 8.431275 9.386573 30 C 4.982638 7.374503 7.552774 7.046338 8.000676 31 C 8.201105 10.566986 11.214917 10.607691 11.575568 32 H 7.357315 6.851212 5.439704 4.589391 3.644416 33 H 7.422560 7.292140 2.745969 4.936088 4.594108 34 H 3.026955 2.593214 4.474841 2.434875 2.788850 35 H 6.186104 2.682910 4.493113 6.019481 6.368929 36 H 3.735971 5.600757 3.074778 3.328689 4.060503 37 H 2.447357 6.567909 8.110736 5.294508 6.158325 38 H 4.436751 8.158562 9.399847 7.228362 8.158722 39 H 6.782928 9.924728 11.107574 9.500475 10.454161 40 H 7.123285 8.925331 8.891474 9.047897 9.983072 41 H 4.915620 6.880249 6.616050 6.597014 7.520511 42 H 5.281417 6.500104 2.262428 3.352329 3.520838 43 H 4.705993 6.982967 3.837475 2.603225 2.706323 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193106 6.625936 6.152854 0.000000 10 N 15.693241 14.242255 13.681131 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821932 15.424073 12 C 1.321297 2.200134 1.341604 7.202012 14.610201 13 C 3.610174 2.432207 1.452574 4.906296 12.358935 14 C 4.482948 2.876430 2.439957 3.780531 11.382289 15 C 4.941099 3.756646 3.294872 3.593195 10.951859 16 C 5.568374 4.251306 4.219071 4.002787 11.078235 17 C 6.191411 5.232405 5.174121 4.760128 11.242291 18 C 6.484483 5.913649 5.553508 4.992469 11.045427 19 C 5.723429 5.400830 4.775242 4.964860 11.291824 20 C 4.792406 4.295025 3.551296 4.490831 11.405492 21 C 5.790026 4.342191 3.767400 2.407425 9.951371 22 C 7.091820 5.398528 5.049790 1.301108 8.877114 23 C 9.195613 7.255020 7.183386 2.306094 7.771034 24 C 9.308323 7.569653 7.258449 1.376635 6.866956 25 C 10.636906 8.983218 8.586844 2.458322 5.391331 26 C 11.812977 10.040192 9.744038 3.736337 4.832209 27 C 13.047815 11.342783 10.980693 4.875520 3.509434 28 C 13.225630 11.695232 11.193600 5.074033 2.595330 29 C 12.193924 10.809536 10.208900 4.227093 3.511474 30 C 10.866862 9.436268 8.869488 2.843551 4.834429 31 C 14.585141 13.101858 12.564238 6.476292 1.159563 32 H 2.149399 2.100321 3.130811 8.575391 16.179220 33 H 2.148496 3.228266 2.129973 7.348366 14.530860 34 H 5.852497 4.212305 4.460746 4.126801 11.210385 35 H 7.532189 6.996764 6.633736 5.386073 10.713999 36 H 6.045078 4.890408 4.045901 2.564173 9.715904 37 H 10.054737 8.032464 8.076553 3.348605 7.733898 38 H 11.852896 9.950632 9.785855 4.090258 5.633898 39 H 13.957026 12.179299 11.879612 5.838732 3.489487 40 H 12.512884 11.286689 10.589096 4.860449 3.493012 41 H 10.091029 8.812221 8.149546 2.474326 5.652045 42 H 3.932233 3.306802 2.067198 4.960431 12.152054 43 H 4.154948 2.790072 2.084566 5.113601 12.451401 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060817 3.615601 1.517732 0.000000 15 C 4.681855 4.131585 2.686964 1.564594 0.000000 16 C 5.077808 5.052520 3.896770 2.591146 1.482953 17 C 5.836142 5.771505 4.998268 3.828770 2.454961 18 C 6.425294 5.926073 5.313559 4.369465 2.813819 19 C 5.884803 5.003795 4.510203 3.881145 2.424730 20 C 4.918017 3.924895 3.181536 2.682993 1.472790 21 C 5.489369 4.801846 2.599157 1.471908 1.581489 22 C 6.617942 6.182812 3.884370 2.622852 2.681231 23 C 8.507584 8.410322 6.087607 4.796177 4.887156 24 C 8.803451 8.386700 6.042099 4.837583 4.724330 25 C 10.204023 9.658346 7.322129 6.191090 5.954639 26 C 11.289096 10.874199 8.488285 7.335766 7.193656 27 C 12.581455 12.067348 9.695438 8.585974 8.361966 28 C 12.893216 12.179302 9.887165 8.853071 8.485719 29 C 11.962901 11.113518 8.911880 7.937471 7.471521 30 C 10.598375 9.810199 7.585622 6.568567 6.140786 31 C 14.290369 13.516416 11.247598 10.248094 9.841685 32 H 1.080138 3.134247 4.462507 4.878384 5.454760 33 H 3.148375 1.079562 2.878858 4.062268 4.430167 34 H 5.124394 5.452080 4.160405 2.760530 2.221777 35 H 7.493534 6.979383 6.341505 5.358493 3.797322 36 H 5.965620 4.905605 2.759030 2.181997 2.211434 37 H 9.279681 9.333738 7.032241 5.738105 5.863475 38 H 11.218059 10.984455 8.576480 7.390479 7.388055 39 H 13.433166 13.002946 10.602673 9.479149 9.311337 40 H 12.390455 11.395974 9.304439 8.417431 7.853862 41 H 9.922478 9.004654 6.886817 5.943945 5.411294 42 H 4.143975 2.666197 1.086726 2.175073 2.895058 43 H 3.901603 3.177457 1.093324 2.121514 3.554842 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640449 3.725280 4.037623 3.619198 2.644904 22 C 3.104461 4.126677 4.620532 4.559288 3.864347 23 C 4.749749 5.577253 6.283824 6.593589 6.128674 24 C 4.828616 5.531291 5.926183 6.116891 5.737509 25 C 6.068906 6.585898 6.784523 7.001866 6.783416 26 C 7.182654 7.699640 8.008478 8.321940 8.109915 27 C 8.373301 8.778745 8.951065 9.268157 9.157092 28 C 8.609056 8.897365 8.840920 9.080499 9.074396 29 C 7.713270 7.962082 7.756806 7.894292 7.917209 30 C 6.403876 6.757170 6.652798 6.765753 6.685288 31 C 9.967017 10.179470 10.037226 10.281465 10.348275 32 H 5.613266 6.302857 7.021100 6.631310 5.766143 33 H 5.521184 6.145588 6.051221 4.955993 3.929544 34 H 1.082010 2.111355 3.399436 3.843460 3.429401 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480134 4.377465 4.349911 3.676549 2.713125 37 H 5.576307 6.348199 7.142780 7.558685 7.137739 38 H 7.278284 7.885839 8.377490 8.742629 8.450983 39 H 9.257468 9.672587 9.916337 10.283669 10.164979 40 H 8.175797 8.322898 7.931044 7.993931 8.109385 41 H 5.812475 6.128312 5.869767 5.857783 5.795266 42 H 4.299121 5.240870 5.257938 4.248731 2.947537 43 H 4.684616 5.885941 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032155 2.508934 1.400089 27 C 7.277183 5.973752 4.413338 3.780067 2.421860 28 C 7.448058 6.309129 5.212714 4.271647 2.796002 29 C 6.485980 5.518661 4.950502 3.764364 2.421356 30 C 5.126643 4.133744 3.767913 2.485200 1.399609 31 C 8.826252 7.727455 6.624512 5.707399 4.231768 32 H 6.316482 7.332822 9.050964 9.468570 10.898730 33 H 5.016050 6.466419 8.799976 8.614029 9.790198 34 H 2.971215 3.096398 4.332391 4.714759 6.047633 35 H 4.850384 5.234646 6.645102 6.196256 6.860719 36 H 1.085227 2.126333 4.476437 3.904942 4.939078 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288681 4.841544 2.741226 2.737984 2.161548 39 H 8.219744 6.866713 5.076362 4.654756 3.404988 40 H 6.946438 6.154464 5.889949 4.632262 3.404487 41 H 4.473648 3.736780 4.030950 2.675084 2.145756 42 H 2.759264 4.155367 6.491051 6.216738 7.364351 43 H 3.070922 4.102888 6.084191 6.130023 7.410161 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925192 13.244531 13.626109 12.746483 11.371695 33 H 11.060852 12.184975 12.180624 11.044745 9.796983 34 H 7.017628 8.281356 8.690376 7.937579 6.609359 35 H 8.038193 8.858681 8.655756 7.581695 6.610481 36 H 6.244450 7.311355 7.309759 6.235524 4.948749 37 H 2.926240 4.256596 5.285913 5.303285 4.303235 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405000 3.871142 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609020 9.726994 9.768399 8.695788 7.430421 43 H 8.481478 9.702588 9.978555 9.090940 7.778183 31 32 33 34 35 31 C 0.000000 32 H 15.036661 0.000000 33 H 13.469525 4.163366 0.000000 34 H 10.079696 5.524258 6.068539 0.000000 35 H 9.762612 8.060147 7.049526 4.189893 0.000000 36 H 8.627186 6.889810 4.887919 3.980463 5.092410 37 H 6.626447 9.743844 9.777981 5.032208 7.444319 38 H 4.584407 11.783618 11.266195 6.953027 8.479422 39 H 2.673774 14.058540 13.157752 9.085257 9.811591 40 H 2.675435 13.216642 11.232016 8.522286 7.679855 41 H 4.599264 10.741108 8.923791 6.170470 5.859657 42 H 11.075175 5.193274 2.573655 4.776636 6.230779 43 H 11.339724 4.807812 3.535397 4.763002 7.301810 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585213 2.284110 0.000000 39 H 8.302914 4.712429 2.456400 0.000000 40 H 6.564844 6.320953 4.954605 4.299223 0.000000 41 H 4.165115 4.771864 4.293353 4.954500 2.479074 42 H 2.498139 7.499389 8.825807 10.684650 8.971257 43 H 3.209681 6.966425 8.491386 10.557109 9.544180 41 42 43 41 H 0.000000 42 H 6.631343 0.000000 43 H 7.174256 1.778603 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): 0.3240874 0.0641934 0.0618321 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 2862.2133276671 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 = 2862.1792354476 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 623. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 1800 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 623. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1800 1307. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001328 -0.000000195 0.000000125 2 9 -0.000000327 -0.000001827 -0.000000048 3 9 -0.000001310 0.000000659 0.000000008 4 8 0.000000925 0.000000535 0.000000045 5 1 0.000001116 0.000000514 0.000000082 6 7 0.000000098 0.000001251 -0.000000056 7 7 0.000000714 0.000001043 0.000000053 8 7 0.000000285 0.000001165 -0.000000010 9 7 -0.000000079 0.000000040 -0.000000161 10 7 -0.000000726 -0.000001095 -0.000000075 11 6 0.000000581 0.000001091 0.000000014 12 6 -0.000000353 0.000001614 -0.000000005 13 6 0.000000158 0.000001403 -0.000000044 14 6 0.000000373 0.000000367 0.000000059 15 6 -0.000000306 0.000000311 0.000000092 16 6 0.000000043 -0.000000703 0.000000091 17 6 -0.000000491 -0.000001177 0.000000067 18 6 -0.000001212 -0.000001091 -0.000000247 19 6 -0.000001222 -0.000000443 -0.000000184 20 6 -0.000000705 0.000000265 -0.000000044 21 6 0.000000011 0.000000492 -0.000000048 22 6 0.000000298 0.000000061 0.000000020 23 6 0.000001093 -0.000000485 0.000000131 24 6 0.000000463 -0.000000378 0.000000076 25 6 0.000000161 -0.000000482 0.000000041 26 6 0.000000618 -0.000000684 0.000000042 27 6 0.000000348 -0.000000894 -0.000000004 28 6 -0.000000259 -0.000000831 -0.000000093 29 6 -0.000000715 -0.000000538 -0.000000054 30 6 -0.000000518 -0.000000419 -0.000000055 31 6 -0.000000756 -0.000000797 0.000000150 32 1 0.000000933 0.000000841 0.000000025 33 1 -0.000000690 0.000001811 -0.000000112 34 1 0.000000503 -0.000000753 0.000000084 35 1 -0.000001589 -0.000001334 -0.000000114 36 1 -0.000000359 0.000000751 -0.000000042 37 1 0.000001537 -0.000000813 0.000000161 38 1 0.000001164 -0.000000821 0.000000087 39 1 0.000000682 -0.000001056 0.000000104 40 1 -0.000001275 -0.000000435 -0.000000056 41 1 -0.000000791 -0.000000197 -0.000000053 42 1 -0.000000321 0.000001559 -0.000000068 43 1 0.000000573 0.000001675 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001827 RMS 0.000000703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000079 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= 7.28D-12 DEPred=-1.65D-11 R=-4.42D-01 Trust test=-4.42D-01 RLast= 7.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.35305500D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487834D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002168 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 -0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 -0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95665 -0.00000 0.00000 0.00001 0.00001 2.95666 R22 2.78150 -0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 0.00000 0.00000 -0.00000 -0.00000 2.80237 R24 2.78317 -0.00000 0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 0.00000 0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 -0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54469 R30 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 -0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 0.00000 0.00000 0.00000 0.00000 2.79109 R33 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 -0.00000 0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 -0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86620 -0.00000 0.00000 -0.00000 -0.00000 1.86620 A3 1.79354 0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 -0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 -0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A11 2.12358 0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 -0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 -0.00000 0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90441 0.00000 0.00000 -0.00000 -0.00000 1.90441 A18 1.95828 0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 -0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01216 0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 -0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11733 -0.00000 0.00000 -0.00000 -0.00000 2.11733 A25 2.10779 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.180109D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675951 5.266864 7.282239 2 9 0 -1.112105 8.030589 3.892169 3 9 0 3.895924 9.710000 3.958770 4 8 0 3.114751 5.646235 4.846713 5 1 0 3.306547 5.419902 3.914996 6 7 0 5.274106 7.430746 0.935002 7 7 0 4.410501 6.014528 2.459436 8 7 0 4.980442 7.078958 3.073796 9 7 0 2.050505 7.512684 8.466843 10 7 0 -0.484122 9.387365 15.401939 11 6 0 4.610244 6.276188 1.179774 12 6 0 5.484044 7.909621 2.148440 13 6 0 4.949453 7.185156 4.522152 14 6 0 3.544676 6.939812 5.041689 15 6 0 2.434305 8.036713 4.932846 16 6 0 1.071788 7.565198 4.585904 17 6 0 0.122047 8.444045 4.215645 18 6 0 0.362435 9.864339 4.399248 19 6 0 1.650021 10.255199 4.347573 20 6 0 2.671521 9.404774 4.441676 21 6 0 3.085487 7.562567 6.293821 22 6 0 2.306297 6.890300 7.353250 23 6 0 1.026391 5.483215 8.854805 24 6 0 1.324871 6.728199 9.334693 25 6 0 0.937749 7.281969 10.646727 26 6 0 0.400376 6.469928 11.652743 27 6 0 0.030958 7.006647 12.875478 28 6 0 0.201132 8.375245 13.112445 29 6 0 0.743950 9.195420 12.117818 30 6 0 1.108026 8.648374 10.897423 31 6 0 -0.177885 8.935540 14.378875 32 1 0 4.264344 5.609178 0.403791 33 1 0 5.980241 8.834826 2.399914 34 1 0 0.846363 6.508838 4.649420 35 1 0 -0.458774 10.489133 4.744650 36 1 0 3.720691 8.340025 6.705881 37 1 0 0.459378 4.694679 9.327260 38 1 0 0.277547 5.404651 11.490589 39 1 0 -0.383061 6.371212 13.650047 40 1 0 0.876436 10.255189 12.304053 41 1 0 1.529330 9.276662 10.121847 42 1 0 5.323217 8.167809 4.797228 43 1 0 5.598899 6.417477 4.951393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186908 0.000000 3 F 5.976218 5.282538 0.000000 4 O 2.854094 4.945969 4.232358 0.000000 5 H 3.744407 5.132318 4.330615 0.977809 0.000000 6 N 7.610290 7.063167 4.029585 4.811317 4.098188 7 N 5.594299 6.051148 4.021107 2.741113 1.921184 8 N 5.649277 6.220487 2.980225 2.945629 2.502401 9 N 2.566571 5.585514 5.343827 4.209702 5.164948 10 N 9.358096 11.606464 12.257039 11.762683 12.730270 11 C 6.846085 6.571170 4.474834 4.009960 3.148696 12 C 6.916764 6.823811 3.006790 4.244661 3.749789 13 C 4.691880 6.152570 2.793234 2.416557 2.486745 14 C 3.363176 4.919024 2.995000 1.377023 1.906901 15 C 3.710365 3.695953 2.425911 2.486928 2.940158 16 C 3.594102 2.338214 3.601280 2.814984 3.169631 17 C 4.681143 1.341161 3.988831 4.145149 4.401917 18 C 5.583345 2.407080 3.564181 5.056468 5.353066 19 C 5.787609 3.575698 2.343607 4.861802 5.129454 20 C 5.116859 4.062778 1.351119 3.806195 4.069380 21 C 2.869497 4.858678 3.274254 2.401521 3.209157 22 C 1.742964 4.996480 4.690427 2.912734 3.870938 23 C 1.715139 5.974114 7.076092 4.522457 5.441032 24 C 2.543880 6.103781 6.663482 4.951391 5.917077 25 C 3.990660 7.098337 7.705511 6.407427 7.375276 26 C 4.709114 8.059142 9.050643 7.373489 8.331933 27 C 6.084174 9.113446 10.087307 8.707558 9.671478 28 C 6.769670 9.319704 9.961066 9.179270 10.147450 29 C 6.299604 8.512525 8.761838 8.431274 9.386572 30 C 4.982640 7.374566 7.552769 7.046337 8.000676 31 C 8.201105 10.567057 11.214913 10.607689 11.575566 32 H 7.357310 6.851147 5.439701 4.589390 3.644415 33 H 7.422557 7.292118 2.745968 4.936088 4.594107 34 H 3.026955 2.593212 4.474847 2.434870 2.788847 35 H 6.186154 2.682909 4.493112 6.019481 6.368915 36 H 3.735969 5.600771 3.074761 3.328689 4.060502 37 H 2.447357 6.567958 8.110732 5.294503 6.158321 38 H 4.436748 8.158595 9.399839 7.228359 8.158718 39 H 6.782927 9.924778 11.107568 9.500471 10.454158 40 H 7.123288 8.925409 8.891472 9.047896 9.983072 41 H 4.915623 6.880317 6.616046 6.597014 7.520512 42 H 5.281411 6.500102 2.262416 3.352328 3.520836 43 H 4.705983 6.982955 3.837464 2.603222 2.706318 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193103 6.625933 6.152853 0.000000 10 N 15.693240 14.242251 13.681129 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821928 15.424070 12 C 1.321297 2.200134 1.341604 7.202012 14.610201 13 C 3.610174 2.432207 1.452574 4.906298 12.358933 14 C 4.482948 2.876427 2.439957 3.780530 11.382288 15 C 4.941095 3.756639 3.294871 3.593194 10.951866 16 C 5.568360 4.251288 4.219061 4.002791 11.078256 17 C 6.191373 5.232366 5.174097 4.760155 11.242351 18 C 6.484433 5.913607 5.553481 4.992514 11.045514 19 C 5.723387 5.400796 4.775219 4.964893 11.291887 20 C 4.792389 4.295007 3.551285 4.490839 11.405513 21 C 5.790023 4.342187 3.767399 2.407426 9.951372 22 C 7.091817 5.398524 5.049789 1.301108 8.877114 23 C 9.195609 7.255014 7.183382 2.306094 7.771035 24 C 9.308320 7.569649 7.258447 1.376635 6.866956 25 C 10.636904 8.983214 8.586842 2.458322 5.391331 26 C 11.812975 10.040188 9.744037 3.736338 4.832209 27 C 13.047813 11.342778 10.980692 4.875521 3.509434 28 C 13.225629 11.695229 11.193598 5.074033 2.595330 29 C 12.193923 10.809533 10.208899 4.227092 3.511474 30 C 10.866861 9.436265 8.869487 2.843550 4.834429 31 C 14.585140 13.101855 12.564236 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575385 16.179217 33 H 2.148496 3.228266 2.129973 7.348368 14.530861 34 H 5.852497 4.212298 4.460744 4.126789 11.210386 35 H 7.532135 6.996723 6.633711 5.386135 10.714119 36 H 6.045075 4.890405 4.045900 2.564176 9.715904 37 H 10.054733 8.032457 8.076547 3.348605 7.733900 38 H 11.852893 9.950627 9.785853 4.090260 5.633898 39 H 13.957024 12.179295 11.879611 5.838733 3.489486 40 H 12.512885 11.286686 10.589096 4.860448 3.493012 41 H 10.091029 8.812218 8.149546 2.474324 5.652045 42 H 3.932234 3.306802 2.067198 4.960434 12.152053 43 H 4.154949 2.790073 2.084566 5.113606 12.451397 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060815 3.615601 1.517732 0.000000 15 C 4.681849 4.131583 2.686967 1.564597 0.000000 16 C 5.077788 5.052511 3.896766 2.591143 1.482953 17 C 5.836096 5.771478 4.998259 3.828767 2.454961 18 C 6.425240 5.926039 5.313554 4.369467 2.813821 19 C 5.884759 5.003764 4.510199 3.881147 2.424732 20 C 4.917997 3.924882 3.181533 2.682992 1.472790 21 C 5.489365 4.801844 2.599158 1.471907 1.581488 22 C 6.617938 6.182810 3.884370 2.622851 2.681231 23 C 8.507579 8.410318 6.087602 4.796174 4.887160 24 C 8.803447 8.386699 6.042099 4.837581 4.724331 25 C 10.204019 9.658345 7.322128 6.191089 5.954641 26 C 11.289092 10.874198 8.488285 7.335765 7.193656 27 C 12.581451 12.067347 9.695438 8.585973 8.361968 28 C 12.893213 12.179302 9.887164 8.853071 8.485724 29 C 11.962899 11.113518 8.911878 7.937470 7.471528 30 C 10.598372 9.810199 7.585621 6.568566 6.140791 31 C 14.290367 13.516416 11.247597 10.248093 9.841691 32 H 1.080138 3.134247 4.462508 4.878382 5.454752 33 H 3.148375 1.079563 2.878858 4.062269 4.430168 34 H 5.124389 5.452080 4.160403 2.760527 2.221777 35 H 7.493476 6.979347 6.341506 5.358500 3.797327 36 H 5.965617 4.905602 2.759031 2.181997 2.211433 37 H 9.279675 9.333733 7.032234 5.738101 5.863480 38 H 11.218054 10.984454 8.576481 7.390478 7.388054 39 H 13.433161 13.002945 10.602673 9.479148 9.311339 40 H 12.390454 11.395974 9.304437 8.417431 7.853870 41 H 9.922476 9.004654 6.886815 5.943945 5.411301 42 H 4.143975 2.666197 1.086726 2.175073 2.895063 43 H 3.901603 3.177457 1.093325 2.121513 3.554845 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761750 2.373265 1.346595 0.000000 20 C 2.442128 2.733845 2.354757 1.332495 0.000000 21 C 2.640449 3.725291 4.037645 3.619214 2.644907 22 C 3.104465 4.126698 4.620567 4.559313 3.864353 23 C 4.749761 5.577290 6.283874 6.593625 6.128685 24 C 4.828624 5.531326 5.926237 6.116929 5.737520 25 C 6.068917 6.585940 6.784587 7.001912 6.783430 26 C 7.182661 7.699678 8.008537 8.321983 8.109926 27 C 8.373311 8.778788 8.951132 9.268205 9.157107 28 C 8.609072 8.897418 8.840997 9.080556 9.074414 29 C 7.713290 7.962140 7.756890 7.894354 7.917229 30 C 6.403894 6.757223 6.652876 6.765810 6.685307 31 C 9.967035 10.179527 10.037309 10.281525 10.348295 32 H 5.613243 6.302803 7.021037 6.631260 5.766121 33 H 5.521179 6.145569 6.051196 4.955970 3.929537 34 H 1.082010 2.111355 3.399435 3.843461 3.429403 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480136 4.377480 4.349939 3.676573 2.713129 37 H 5.576323 6.348239 7.142835 7.558723 7.137751 38 H 7.278287 7.885868 8.377538 8.742664 8.450992 39 H 9.257477 9.672627 9.916400 10.283715 10.164992 40 H 8.175820 8.322962 7.931135 7.993998 8.109408 41 H 5.812497 6.128370 5.869851 5.857845 5.795287 42 H 4.299122 5.240869 5.257942 4.248736 2.947539 43 H 4.684611 5.885933 6.293352 5.539526 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862027 3.587941 2.540542 1.475791 0.000000 26 C 6.092760 4.721746 3.032153 2.508934 1.400089 27 C 7.277184 5.973752 4.413337 3.780067 2.421860 28 C 7.448059 6.309130 5.212714 4.271647 2.796002 29 C 6.485981 5.518661 4.950504 3.764364 2.421356 30 C 5.126644 4.133744 3.767915 2.485200 1.399609 31 C 8.826253 7.727456 6.624513 5.707399 4.231768 32 H 6.316477 7.332817 9.050958 9.468565 10.898725 33 H 5.016050 6.466419 8.799974 8.614029 9.790200 34 H 2.971208 3.096388 4.332387 4.714751 6.047625 35 H 4.850413 5.234693 6.645172 6.196331 6.860809 36 H 1.085227 2.126334 4.476436 3.904944 4.939080 37 H 4.931833 3.482611 1.080050 2.210054 2.943450 38 H 6.288682 4.841545 2.741222 2.737984 2.161548 39 H 8.219745 6.866713 5.076361 4.654756 3.404989 40 H 6.946438 6.154464 5.889952 4.632262 3.404487 41 H 4.473648 3.736781 4.030953 2.675085 2.145756 42 H 2.759265 4.155368 6.491047 6.216738 7.364352 43 H 3.070926 4.102890 6.084184 6.130023 7.410162 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925186 13.244526 13.626104 12.746480 11.371692 33 H 11.060853 12.184976 12.180625 11.044747 9.796984 34 H 7.017617 8.281349 8.690374 7.937581 6.609359 35 H 8.038277 8.858776 8.655865 7.581811 6.610588 36 H 6.244453 7.311358 7.309761 6.235523 4.948749 37 H 2.926237 4.256594 5.285914 5.303288 4.303238 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084135 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609021 9.726995 9.768399 8.695787 7.430421 43 H 8.481479 9.702588 9.978553 9.090938 7.778182 31 32 33 34 35 31 C 0.000000 32 H 15.036657 0.000000 33 H 13.469527 4.163366 0.000000 34 H 10.079695 5.524251 6.068542 0.000000 35 H 9.762727 8.060078 7.049499 4.189892 0.000000 36 H 8.627187 6.889806 4.887918 3.980457 5.092448 37 H 6.626449 9.743838 9.777978 5.032208 7.444395 38 H 4.584407 11.783611 11.266196 6.953012 8.479494 39 H 2.673774 14.058534 13.157754 9.085247 9.811682 40 H 2.675435 13.216640 11.232017 8.522292 7.679980 41 H 4.599264 10.741106 8.923792 6.170474 5.859769 42 H 11.075174 5.193274 2.573656 4.776636 6.230789 43 H 11.339722 4.807813 3.535398 4.762997 7.301817 36 37 38 39 40 36 H 0.000000 37 H 5.549444 0.000000 38 H 6.585217 2.284101 0.000000 39 H 8.302917 4.712426 2.456400 0.000000 40 H 6.564843 6.320958 4.954605 4.299222 0.000000 41 H 4.165114 4.771869 4.293353 4.954500 2.479074 42 H 2.498140 7.499384 8.825809 10.684651 8.971256 43 H 3.209686 6.966414 8.491389 10.557110 9.544176 41 42 43 41 H 0.000000 42 H 6.631342 0.000000 43 H 7.174254 1.778603 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): 0.3240871 0.0641933 0.0618320 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 2862.2128766772 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 = 2862.1787844757 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000011 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1307. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2629 645. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1307. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2247 185. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001063 -0.000000280 0.000000109 2 9 -0.000000192 -0.000001753 0.000000081 3 9 -0.000000913 0.000000894 -0.000000185 4 8 0.000001003 0.000000305 0.000000066 5 1 0.000001018 0.000000453 0.000000062 6 7 -0.000000062 0.000001479 0.000000009 7 7 0.000000854 0.000000890 0.000000009 8 7 0.000000136 0.000001478 -0.000000082 9 7 0.000000110 -0.000000007 0.000000110 10 7 -0.000000912 -0.000000999 -0.000000037 11 6 0.000000576 0.000000974 0.000000001 12 6 -0.000000083 0.000001451 -0.000000056 13 6 0.000000222 0.000001255 0.000000035 14 6 0.000000336 0.000000901 -0.000000037 15 6 -0.000000255 -0.000000213 -0.000000113 16 6 -0.000000061 -0.000000583 -0.000000071 17 6 -0.000000385 -0.000001072 -0.000000085 18 6 -0.000001152 -0.000000991 0.000000090 19 6 -0.000001614 -0.000000288 -0.000000041 20 6 -0.000001217 0.000000039 -0.000000038 21 6 -0.000000026 0.000000493 0.000000005 22 6 0.000000447 0.000000120 0.000000030 23 6 0.000001108 -0.000000569 0.000000065 24 6 0.000000487 -0.000000312 0.000000037 25 6 0.000000247 -0.000000490 0.000000004 26 6 0.000000594 -0.000000774 0.000000082 27 6 0.000000401 -0.000000991 0.000000073 28 6 -0.000000385 -0.000000731 0.000000008 29 6 -0.000000770 -0.000000458 -0.000000133 30 6 -0.000000444 -0.000000354 0.000000005 31 6 -0.000000489 -0.000000952 -0.000000021 32 1 0.000000948 0.000000826 0.000000084 33 1 -0.000000709 0.000001743 -0.000000081 34 1 0.000000551 -0.000000738 0.000000050 35 1 -0.000001426 -0.000001511 -0.000000082 36 1 -0.000000415 0.000000790 -0.000000047 37 1 0.000001498 -0.000000750 0.000000098 38 1 0.000001168 -0.000000749 0.000000132 39 1 0.000000708 -0.000001045 0.000000052 40 1 -0.000001331 -0.000000458 -0.000000104 41 1 -0.000000881 -0.000000212 -0.000000043 42 1 -0.000000325 0.000001487 -0.000000045 43 1 0.000000576 0.000001704 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001753 RMS 0.000000704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000063 Search for a local minimum. Step number 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= 1.55D-11 DEPred=-3.18D-11 R=-4.86D-01 Trust test=-4.86D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21264 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-7.41853536D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487757D-03 Quartic linear search produced a step of -0.70642. Iteration 1 RMS(Cart)= 0.00001565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 -0.00000 0.00000 3.29372 R2 3.24114 0.00000 -0.00000 0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 -0.00000 0.00000 -0.00000 2.53443 R4 2.55325 0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 -0.00000 -0.00000 0.00000 -0.00000 1.84779 R6 2.60220 0.00000 0.00000 -0.00000 0.00000 2.60220 R7 2.55891 0.00000 0.00000 -0.00000 0.00000 2.55891 R8 2.49689 -0.00000 -0.00000 0.00000 -0.00000 2.49689 R9 2.56006 0.00000 0.00000 -0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 0.00000 0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 0.00000 -0.00000 2.53526 R12 2.74497 0.00000 -0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 -0.00000 -0.00000 0.00000 -0.00000 2.60146 R15 2.19126 0.00000 0.00000 -0.00000 0.00000 2.19126 R16 2.04117 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2.09514 -0.00000 -0.00000 0.00000 0.00000 2.09514 A7 2.27901 0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 0.00000 -0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 -0.00000 0.00000 -0.00000 0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 -0.00000 -0.00000 -0.00000 2.12358 A12 1.92772 -0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 0.00000 0.00000 -0.00000 0.00000 2.21125 A14 2.14420 -0.00000 -0.00000 0.00000 -0.00000 2.14420 A15 1.92756 0.00000 0.00000 -0.00000 0.00000 1.92756 A16 1.88721 0.00000 -0.00000 -0.00000 -0.00000 1.88721 A17 1.90441 -0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 -0.00000 -0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A20 1.90840 -0.00000 -0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 -0.00000 0.00000 0.00000 0.00000 1.97400 A22 2.01215 -0.00000 0.00000 -0.00000 0.00000 2.01215 A23 2.00480 0.00000 -0.00000 -0.00000 -0.00000 2.00480 A24 2.11733 0.00000 0.00000 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3.13372 D94 -0.00710 -0.00000 -0.00000 0.00000 -0.00000 -0.00710 D95 -0.00717 -0.00000 -0.00000 0.00000 -0.00000 -0.00717 D96 3.13519 0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 -0.00000 0.00000 -0.00477 D98 -3.13999 -0.00000 -0.00000 0.00000 -0.00000 -3.13999 D99 3.12396 0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 0.00000 -0.00000 -0.00000 -0.00000 -0.01126 D101 -0.00155 -0.00000 -0.00000 0.00000 -0.00000 -0.00155 D102 -3.13955 -0.00000 -0.00000 0.00000 -0.00000 -3.13956 D103 3.13371 0.00000 -0.00000 -0.00000 -0.00000 3.13371 D104 -0.00430 -0.00000 -0.00000 0.00000 -0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 -0.00000 -0.00000 0.00000 0.00000 -3.13986 D107 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D108 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D109 0.00099 0.00000 0.00000 -0.00000 0.00000 0.00100 D110 -3.14138 -0.00000 -0.00000 0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 -0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.015705D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675928 5.266874 7.282226 2 9 0 -1.112115 8.030601 3.892190 3 9 0 3.895910 9.709999 3.958741 4 8 0 3.114753 5.646235 4.846711 5 1 0 3.306552 5.419899 3.914996 6 7 0 5.274124 7.430732 0.935004 7 7 0 4.410517 6.014519 2.459441 8 7 0 4.980450 7.078954 3.073798 9 7 0 2.050505 7.512685 8.466840 10 7 0 -0.484114 9.387361 15.401939 11 6 0 4.610265 6.276173 1.179779 12 6 0 5.484054 7.909614 2.148440 13 6 0 4.949453 7.185160 4.522153 14 6 0 3.544675 6.939814 5.041685 15 6 0 2.434304 8.036710 4.932835 16 6 0 1.071784 7.565198 4.585895 17 6 0 0.122040 8.444051 4.215660 18 6 0 0.362430 9.864343 4.399282 19 6 0 1.650015 10.255200 4.347595 20 6 0 2.671517 9.404774 4.441671 21 6 0 3.085481 7.562569 6.293815 22 6 0 2.306289 6.890304 7.353243 23 6 0 1.026373 5.483223 8.854794 24 6 0 1.324866 6.728202 9.334687 25 6 0 0.937749 7.281970 10.646723 26 6 0 0.400387 6.469926 11.652743 27 6 0 0.030972 7.006644 12.875480 28 6 0 0.201137 8.375243 13.112445 29 6 0 0.743944 9.195421 12.117814 30 6 0 1.108018 8.648376 10.897417 31 6 0 -0.177877 8.935537 14.378875 32 1 0 4.264372 5.609157 0.403797 33 1 0 5.980246 8.834822 2.399913 34 1 0 0.846362 6.508837 4.649395 35 1 0 -0.458774 10.489132 4.744704 36 1 0 3.720681 8.340029 6.705876 37 1 0 0.459351 4.694691 9.327246 38 1 0 0.277565 5.404648 11.490591 39 1 0 -0.383038 6.371206 13.650051 40 1 0 0.876424 10.255192 12.304047 41 1 0 1.529314 9.276667 10.121838 42 1 0 5.323210 8.167817 4.797225 43 1 0 5.598901 6.417488 4.951402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186880 0.000000 3 F 5.976223 5.282530 0.000000 4 O 2.854095 4.945981 4.232361 0.000000 5 H 3.744408 5.132340 4.330614 0.977809 0.000000 6 N 7.610290 7.063203 4.029580 4.811317 4.098187 7 N 5.594301 6.051184 4.021106 2.741113 1.921184 8 N 5.649280 6.220510 2.980226 2.945629 2.502401 9 N 2.566571 5.585501 5.343844 4.209701 5.164948 10 N 9.358095 11.606443 12.257059 11.762683 12.730271 11 C 6.846085 6.571212 4.474829 4.009960 3.148695 12 C 6.916766 6.823837 3.006789 4.244661 3.749788 13 C 4.691886 6.152580 2.793242 2.416558 2.486747 14 C 3.363178 4.919030 2.995006 1.377024 1.906902 15 C 3.710359 3.695953 2.425912 2.486926 2.940156 16 C 3.594090 2.338214 3.601275 2.814989 3.169638 17 C 4.681116 1.341161 3.988826 4.145157 4.401933 18 C 5.583311 2.407081 3.564179 5.056472 5.353081 19 C 5.787585 3.575696 2.343607 4.861804 5.129464 20 C 5.116851 4.062777 1.351119 3.806196 4.069384 21 C 2.869497 4.858670 3.274267 2.401521 3.209158 22 C 1.742964 4.996465 4.690439 2.912734 3.870938 23 C 1.715139 5.974086 7.076102 4.522458 5.441033 24 C 2.543879 6.103761 6.663496 4.951391 5.917077 25 C 3.990660 7.098318 7.705528 6.407426 7.375276 26 C 4.709115 8.059129 9.050659 7.373487 8.331932 27 C 6.084174 9.113432 10.087324 8.707556 9.671477 28 C 6.769669 9.319684 9.961085 9.179269 10.147450 29 C 6.299603 8.512500 8.761858 8.431274 9.386573 30 C 4.982639 7.374541 7.552789 7.046338 8.000677 31 C 8.201105 10.567037 11.214934 10.607689 11.575566 32 H 7.357308 6.851197 5.439696 4.589389 3.644414 33 H 7.422560 7.292137 2.745968 4.936088 4.594106 34 H 3.026954 2.593214 4.474839 2.434874 2.788847 35 H 6.186110 2.682911 4.493112 6.019481 6.368927 36 H 3.735971 5.600759 3.074781 3.328689 4.060502 37 H 2.447357 6.567925 8.110740 5.294505 6.158322 38 H 4.436748 8.158587 9.399853 7.228356 8.158715 39 H 6.782927 9.924767 11.107585 9.500469 10.454156 40 H 7.123286 8.925381 8.891494 9.047897 9.983074 41 H 4.915622 6.880287 6.616066 6.597016 7.520514 42 H 5.281417 6.500103 2.262425 3.352329 3.520837 43 H 4.705993 6.982966 3.837472 2.603226 2.706323 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193106 6.625934 6.152853 0.000000 10 N 15.693245 14.242252 13.681128 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821930 15.424074 12 C 1.321297 2.200134 1.341604 7.202013 14.610203 13 C 3.610174 2.432208 1.452574 4.906295 12.358928 14 C 4.482948 2.876428 2.439957 3.780530 11.382289 15 C 4.941097 3.756641 3.294871 3.593201 10.951875 16 C 5.568370 4.251300 4.219068 4.002797 11.078263 17 C 6.191405 5.232396 5.174117 4.760141 11.242335 18 C 6.484475 5.913640 5.553503 4.992486 11.045480 19 C 5.723422 5.400822 4.775237 4.964873 11.291864 20 C 4.792402 4.295019 3.551293 4.490839 11.405516 21 C 5.790026 4.342189 3.767400 2.407426 9.951372 22 C 7.091819 5.398525 5.049789 1.301108 8.877115 23 C 9.195611 7.255015 7.183383 2.306094 7.771034 24 C 9.308322 7.569650 7.258447 1.376635 6.866956 25 C 10.636906 8.983215 8.586842 2.458322 5.391331 26 C 11.812975 10.040186 9.744033 3.736337 4.832209 27 C 13.047814 11.342777 10.980689 4.875520 3.509434 28 C 13.225633 11.695229 11.193597 5.074033 2.595330 29 C 12.193929 10.809536 10.208900 4.227093 3.511474 30 C 10.866866 9.436268 8.869489 2.843551 4.834429 31 C 14.585144 13.101856 12.564235 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575388 16.179222 33 H 2.148496 3.228266 2.129973 7.348368 14.530862 34 H 5.852493 4.212298 4.460743 4.126809 11.210409 35 H 7.532181 6.996755 6.633732 5.386094 10.714066 36 H 6.045079 4.890408 4.045902 2.564172 9.715900 37 H 10.054734 8.032459 8.076549 3.348605 7.733898 38 H 11.852891 9.950623 9.785848 4.090257 5.633898 39 H 13.957024 12.179292 11.879606 5.838732 3.489486 40 H 12.512892 11.286690 10.589098 4.860449 3.493012 41 H 10.091036 8.812223 8.149549 2.474327 5.652045 42 H 3.932233 3.306802 2.067198 4.960431 12.152048 43 H 4.154949 2.790074 2.084567 5.113597 12.451384 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615601 1.517732 0.000000 15 C 4.681852 4.131584 2.686964 1.564594 0.000000 16 C 5.077801 5.052518 3.896769 2.591146 1.482954 17 C 5.836132 5.771501 4.998266 3.828770 2.454961 18 C 6.425283 5.926068 5.313558 4.369466 2.813820 19 C 5.884794 5.003790 4.510201 3.881145 2.424730 20 C 4.918011 3.924892 3.181534 2.682992 1.472790 21 C 5.489367 4.801847 2.599157 1.471908 1.581489 22 C 6.617939 6.182811 3.884369 2.622851 2.681233 23 C 8.507580 8.410320 6.087604 4.796176 4.887159 24 C 8.803449 8.386700 6.042097 4.837582 4.724336 25 C 10.204021 9.658346 7.322125 6.191089 5.954648 26 C 11.289092 10.874197 8.488279 7.335763 7.193663 27 C 12.581452 12.067346 9.695432 8.585972 8.361976 28 C 12.893216 12.179303 9.887159 8.853071 8.485732 29 C 11.962904 11.113522 8.911875 7.937472 7.471536 30 C 10.598377 9.810202 7.585619 6.568568 6.140799 31 C 14.290370 13.516417 11.247591 10.248094 9.841700 32 H 1.080138 3.134247 4.462508 4.878383 5.454755 33 H 3.148374 1.079562 2.878858 4.062269 4.430168 34 H 5.124387 5.452077 4.160404 2.760530 2.221778 35 H 7.493523 6.979377 6.341505 5.358494 3.797323 36 H 5.965620 4.905606 2.759031 2.181998 2.211435 37 H 9.279676 9.333736 7.032238 5.738103 5.863478 38 H 11.218052 10.984451 8.576473 7.390475 7.388060 39 H 13.433161 13.002943 10.602665 9.479146 9.311347 40 H 12.390460 11.395979 9.304436 8.417433 7.853878 41 H 9.922482 9.004659 6.886816 5.943948 5.411308 42 H 4.143975 2.666196 1.086726 2.175073 2.895058 43 H 3.901604 3.177456 1.093324 2.121514 3.554842 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761748 2.373263 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640449 3.725281 4.037626 3.619198 2.644905 22 C 3.104464 4.126682 4.620539 4.559292 3.864350 23 C 4.749755 5.577264 6.283838 6.593598 6.128679 24 C 4.828627 5.531308 5.926203 6.116905 5.737518 25 C 6.068923 6.585923 6.784553 7.001889 6.783430 26 C 7.182669 7.699665 8.008508 8.321963 8.109927 27 C 8.373320 8.778776 8.951103 9.268185 9.157108 28 C 8.609079 8.897402 8.840964 9.080533 9.074416 29 C 7.713294 7.962120 7.756852 7.894327 7.917230 30 C 6.403897 6.757202 6.652837 6.765783 6.685307 31 C 9.967043 10.179511 10.037275 10.281502 10.348297 32 H 5.613257 6.302844 7.021087 6.631299 5.766136 33 H 5.521183 6.145586 6.051219 4.955991 3.929544 34 H 1.082010 2.111355 3.399436 3.843459 3.429401 35 H 3.304122 2.190797 1.088143 2.158567 3.326617 36 H 3.480135 4.377467 4.349914 3.676551 2.713126 37 H 5.576315 6.348211 7.142795 7.558695 7.137744 38 H 7.278295 7.885859 8.377514 8.742646 8.450992 39 H 9.257486 9.672617 9.916373 10.283697 10.164994 40 H 8.175824 8.322939 7.931094 7.993971 8.109409 41 H 5.812497 6.128345 5.869807 5.857814 5.795286 42 H 4.299120 5.240868 5.257937 4.248729 2.947534 43 H 4.684615 5.885940 6.293352 5.539524 4.213464 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092758 4.721746 3.032154 2.508934 1.400089 27 C 7.277182 5.973751 4.413337 3.780067 2.421860 28 C 7.448059 6.309130 5.212713 4.271647 2.796002 29 C 6.485982 5.518662 4.950503 3.764364 2.421356 30 C 5.126645 4.133745 3.767913 2.485200 1.399609 31 C 8.826253 7.727456 6.624512 5.707399 4.231768 32 H 6.316480 7.332818 9.050959 9.468567 10.898728 33 H 5.016052 6.466420 8.799976 8.614030 9.790200 34 H 2.971216 3.096401 4.332397 4.714769 6.047647 35 H 4.850387 5.234655 6.645120 6.196282 6.860757 36 H 1.085227 2.126333 4.476436 3.904941 4.939076 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288679 4.841543 2.741224 2.737983 2.161548 39 H 8.219743 6.866713 5.076361 4.654756 3.404989 40 H 6.946440 6.154465 5.889950 4.632262 3.404487 41 H 4.473650 3.736782 4.030951 2.675085 2.145756 42 H 2.759265 4.155368 6.491050 6.216737 7.364349 43 H 3.070923 4.102887 6.084187 6.130017 7.410152 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925187 13.244528 13.626109 12.746486 11.371697 33 H 11.060851 12.184975 12.180626 11.044750 9.796987 34 H 7.017641 8.281373 8.690397 7.937601 6.609378 35 H 8.038232 8.858729 8.655812 7.581752 6.610529 36 H 6.244448 7.311352 7.309757 6.235521 4.948747 37 H 2.926239 4.256595 5.285913 5.303285 4.303235 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405001 3.871143 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609016 9.726989 9.768395 8.695785 7.430419 43 H 8.481466 9.702574 9.978541 9.090928 7.778174 31 32 33 34 35 31 C 0.000000 32 H 15.036662 0.000000 33 H 13.469528 4.163365 0.000000 34 H 10.079718 5.524249 6.068538 0.000000 35 H 9.762674 8.060133 7.049523 4.189894 0.000000 36 H 8.627183 6.889809 4.887922 3.980464 5.092414 37 H 6.626447 9.743838 9.777981 5.032215 7.444339 38 H 4.584407 11.783609 11.266192 6.953037 8.479455 39 H 2.673774 14.058535 13.157751 9.085273 9.811639 40 H 2.675435 13.216648 11.232022 8.522310 7.679918 41 H 4.599264 10.741113 8.923798 6.170489 5.859704 42 H 11.075170 5.193273 2.573655 4.776635 6.230779 43 H 11.339708 4.807814 3.535396 4.763002 7.301811 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585210 2.284108 0.000000 39 H 8.302911 4.712427 2.456400 0.000000 40 H 6.564842 6.320954 4.954605 4.299223 0.000000 41 H 4.165114 4.771865 4.293353 4.954501 2.479074 42 H 2.498141 7.499388 8.825802 10.684644 8.971255 43 H 3.209682 6.966420 8.491375 10.557094 9.544168 41 42 43 41 H 0.000000 42 H 6.631343 0.000000 43 H 7.174250 1.778603 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): 0.3240870 0.0641933 0.0618321 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 2862.2129354657 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 = 2862.1788432553 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000020 0.000011 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000024 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1800 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2290 1923. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001203 -0.000000315 0.000000140 2 9 -0.000000213 -0.000001783 0.000000082 3 9 -0.000001028 0.000000870 -0.000000028 4 8 0.000000986 0.000000404 0.000000086 5 1 0.000001055 0.000000431 0.000000033 6 7 -0.000000098 0.000001460 -0.000000076 7 7 0.000000811 0.000001017 -0.000000001 8 7 0.000000264 0.000001311 -0.000000011 9 7 0.000000011 -0.000000003 -0.000000011 10 7 -0.000000886 -0.000000974 -0.000000029 11 6 0.000000581 0.000000948 0.000000067 12 6 -0.000000165 0.000001456 0.000000043 13 6 0.000000170 0.000001343 -0.000000069 14 6 0.000000312 0.000000653 -0.000000059 15 6 -0.000000273 0.000000127 0.000000152 16 6 -0.000000078 -0.000000631 -0.000000022 17 6 -0.000000494 -0.000001121 -0.000000161 18 6 -0.000001143 -0.000001022 0.000000028 19 6 -0.000001447 -0.000000385 -0.000000161 20 6 -0.000001091 0.000000187 -0.000000170 21 6 0.000000090 0.000000361 -0.000000078 22 6 0.000000342 0.000000131 0.000000059 23 6 0.000001205 -0.000000500 0.000000071 24 6 0.000000421 -0.000000313 0.000000013 25 6 0.000000242 -0.000000461 0.000000033 26 6 0.000000583 -0.000000699 0.000000061 27 6 0.000000369 -0.000000689 0.000000088 28 6 -0.000000370 -0.000000738 0.000000030 29 6 -0.000000832 -0.000000610 0.000000092 30 6 -0.000000428 -0.000000439 0.000000017 31 6 -0.000000509 -0.000001068 -0.000000215 32 1 0.000000927 0.000000824 0.000000022 33 1 -0.000000673 0.000001802 -0.000000089 34 1 0.000000499 -0.000000796 0.000000136 35 1 -0.000001491 -0.000001437 -0.000000076 36 1 -0.000000354 0.000000799 -0.000000030 37 1 0.000001495 -0.000000794 0.000000134 38 1 0.000001153 -0.000000812 0.000000089 39 1 0.000000674 -0.000001039 0.000000041 40 1 -0.000001301 -0.000000479 -0.000000099 41 1 -0.000000804 -0.000000203 -0.000000078 42 1 -0.000000310 0.000001534 -0.000000021 43 1 0.000000592 0.000001651 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001802 RMS 0.000000701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000066 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= -2.36D-11 DEPred=-9.02D-12 R= 2.62D+00 Trust test= 2.62D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-9.64117107D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487830D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29373 R2 3.24114 -0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95665 0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 0.00000 0.00000 -0.00000 -0.00000 2.80237 R24 2.78317 0.00000 0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 -0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 -0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 -0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 -0.00000 0.00000 0.00000 0.00000 2.54470 R30 2.05629 -0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 -0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 0.00000 0.00000 0.00000 0.00000 2.79109 R33 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 -0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 -0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86619 0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 -0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 0.00000 0.00000 -0.00000 -0.00000 2.15754 A11 2.12358 0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 -0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 -0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90441 0.00000 0.00000 -0.00000 -0.00000 1.90440 A18 1.95828 0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 -0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 -0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 -0.00000 0.00000 0.00000 0.00000 2.01215 A23 2.00480 -0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11732 0.00000 0.00000 0.00000 0.00000 2.11733 A25 2.10779 0.00000 0.00000 0.00000 0.00000 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0.00000 3.13520 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 0.00000 0.00000 0.00000 0.00000 3.12397 D100 -0.01126 0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D104 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 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 0.000036 0.000004 NO Predicted change in Energy=-2.884768D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675993 5.266845 7.282248 2 9 0 -1.112111 8.030603 3.892247 3 9 0 3.895922 9.710002 3.958770 4 8 0 3.114760 5.646229 4.846705 5 1 0 3.306553 5.419895 3.914987 6 7 0 5.274072 7.430757 0.934982 7 7 0 4.410499 6.014524 2.459420 8 7 0 4.980437 7.078957 3.073777 9 7 0 2.050528 7.512673 8.466843 10 7 0 -0.484192 9.387397 15.401893 11 6 0 4.610224 6.276191 1.179757 12 6 0 5.484022 7.909627 2.148418 13 6 0 4.949461 7.185150 4.522133 14 6 0 3.544688 6.939805 5.041683 15 6 0 2.434318 8.036707 4.932855 16 6 0 1.071794 7.565197 4.585931 17 6 0 0.122048 8.444052 4.215703 18 6 0 0.362443 9.864343 4.399320 19 6 0 1.650027 10.255202 4.347624 20 6 0 2.671528 9.404772 4.441696 21 6 0 3.085513 7.562553 6.293823 22 6 0 2.306328 6.890285 7.353254 23 6 0 1.026426 5.483200 8.854811 24 6 0 1.324895 6.728188 9.334694 25 6 0 0.937758 7.281965 10.646720 26 6 0 0.400364 6.469932 11.652732 27 6 0 0.030928 7.006660 12.875458 28 6 0 0.201103 8.375259 13.112420 29 6 0 0.743942 9.195425 12.117798 30 6 0 1.108037 8.648370 10.897412 31 6 0 -0.177936 8.935563 14.378839 32 1 0 4.264322 5.609181 0.403775 33 1 0 5.980214 8.834836 2.399891 34 1 0 0.846369 6.508837 4.649438 35 1 0 -0.458759 10.489133 4.744746 36 1 0 3.720721 8.340010 6.705880 37 1 0 0.459415 4.694662 9.327267 38 1 0 0.277531 5.404656 11.490581 39 1 0 -0.383108 6.371232 13.650023 40 1 0 0.876429 10.255195 12.304028 41 1 0 1.529356 9.276653 10.121839 42 1 0 5.323227 8.167802 4.797211 43 1 0 5.598911 6.417469 4.951366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186906 0.000000 3 F 5.976223 5.282538 0.000000 4 O 2.854094 4.945975 4.232363 0.000000 5 H 3.744409 5.132339 4.330622 0.977809 0.000000 6 N 7.610288 7.063184 4.029585 4.811315 4.098186 7 N 5.594303 6.051181 4.021119 2.741115 1.921186 8 N 5.649277 6.220504 2.980232 2.945630 2.502401 9 N 2.566571 5.585470 5.343824 4.209703 5.164950 10 N 9.358097 11.606339 12.257020 11.762686 12.730272 11 C 6.846086 6.571201 4.474841 4.009959 3.148696 12 C 6.916762 6.823822 3.006790 4.244659 3.749787 13 C 4.691879 6.152577 2.793242 2.416558 2.486744 14 C 3.363177 4.919027 2.995005 1.377024 1.906903 15 C 3.710370 3.695953 2.425911 2.486927 2.940162 16 C 3.594107 2.338214 3.601280 2.814987 3.169642 17 C 4.681142 1.341161 3.988831 4.145154 4.401934 18 C 5.583339 2.407080 3.564180 5.056470 5.353081 19 C 5.787608 3.575698 2.343607 4.861806 5.129468 20 C 5.116862 4.062777 1.351120 3.806197 4.069389 21 C 2.869497 4.858672 3.274259 2.401521 3.209159 22 C 1.742964 4.996461 4.690430 2.912735 3.870940 23 C 1.715138 5.974082 7.076093 4.522458 5.441033 24 C 2.543880 6.103729 6.663479 4.951393 5.917078 25 C 3.990661 7.098263 7.705503 6.407429 7.375278 26 C 4.709116 8.059057 9.050637 7.373495 8.331939 27 C 6.084175 9.113346 10.087297 8.707564 9.671483 28 C 6.769671 9.319599 9.961051 9.179272 10.147451 29 C 6.299604 8.512428 8.761821 8.431273 9.386571 30 C 4.982640 7.374485 7.552756 7.046335 8.000674 31 C 8.201106 10.566941 11.214897 10.607692 11.575568 32 H 7.357312 6.851186 5.439710 4.589390 3.644416 33 H 7.422553 7.292119 2.745959 4.936085 4.594105 34 H 3.026964 2.593213 4.474846 2.434872 2.788856 35 H 6.186145 2.682908 4.493112 6.019481 6.368929 36 H 3.735968 5.600762 3.074767 3.328689 4.060503 37 H 2.447357 6.567925 8.110732 5.294504 6.158322 38 H 4.436751 8.158517 9.399838 7.228369 8.158728 39 H 6.782928 9.924674 11.107559 9.500479 10.454164 40 H 7.123287 8.925310 8.891451 9.047893 9.983067 41 H 4.915622 6.880247 6.616029 6.597008 7.520506 42 H 5.281410 6.500105 2.262424 3.352329 3.520836 43 H 4.705979 6.982962 3.837472 2.603223 2.706315 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193100 6.625937 6.152856 0.000000 10 N 15.693233 14.242256 13.681136 7.618025 0.000000 11 C 1.354117 1.321324 2.090169 7.821928 15.424066 12 C 1.321297 2.200134 1.341604 7.202010 14.610201 13 C 3.610174 2.432207 1.452574 4.906304 12.358950 14 C 4.482945 2.876431 2.439957 3.780531 11.382290 15 C 4.941090 3.756647 3.294871 3.593185 10.951841 16 C 5.568361 4.251304 4.219067 4.002769 11.078200 17 C 6.191385 5.232394 5.174111 4.760115 11.242254 18 C 6.484450 5.913635 5.553495 4.992467 11.045400 19 C 5.723401 5.400821 4.775233 4.964860 11.291803 20 C 4.792392 4.295023 3.551293 4.490823 11.405471 21 C 5.790021 4.342191 3.767399 2.407426 9.951371 22 C 7.091814 5.398528 5.049789 1.301108 8.877114 23 C 9.195606 7.255018 7.183383 2.306093 7.771036 24 C 9.308317 7.569653 7.258450 1.376635 6.866957 25 C 10.636899 8.983219 8.586847 2.458322 5.391331 26 C 11.812975 10.040197 9.744046 3.736340 4.832210 27 C 13.047812 11.342787 10.980702 4.875522 3.509434 28 C 13.225623 11.695234 11.193604 5.074033 2.595330 29 C 12.193913 10.809534 10.208900 4.227091 3.511473 30 C 10.866851 9.436265 8.869487 2.843548 4.834429 31 C 14.585134 13.101860 12.564243 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575385 16.179210 33 H 2.148496 3.228267 2.129973 7.348364 14.530861 34 H 5.852493 4.212309 4.460747 4.126774 11.210342 35 H 7.532153 6.996751 6.633724 5.386079 10.713974 36 H 6.045073 4.890409 4.045900 2.564180 9.715912 37 H 10.054730 8.032460 8.076549 3.348605 7.733902 38 H 11.852898 9.950640 9.785868 4.090263 5.633898 39 H 13.957025 12.179306 11.879624 5.838735 3.489487 40 H 12.512871 11.286685 10.589093 4.860445 3.493011 41 H 10.091015 8.812215 8.149540 2.474319 5.652045 42 H 3.932234 3.306802 2.067199 4.960439 12.152070 43 H 4.154950 2.790068 2.084566 5.113616 12.451431 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480340 2.538729 0.000000 14 C 4.060815 3.615598 1.517732 0.000000 15 C 4.681851 4.131577 2.686966 1.564595 0.000000 16 C 5.077799 5.052510 3.896769 2.591145 1.482953 17 C 5.836121 5.771485 4.998265 3.828768 2.454960 18 C 6.425268 5.926048 5.313558 4.369466 2.813819 19 C 5.884784 5.003773 4.510204 3.881148 2.424733 20 C 4.918009 3.924883 3.181536 2.682994 1.472789 21 C 5.489366 4.801842 2.599157 1.471907 1.581490 22 C 6.617939 6.182808 3.884371 2.622851 2.681230 23 C 8.507579 8.410316 6.087605 4.796175 4.887157 24 C 8.803447 8.386697 6.042105 4.837583 4.724323 25 C 10.204018 9.658344 7.322138 6.191091 5.954627 26 C 11.289095 10.874202 8.488301 7.335770 7.193643 27 C 12.581453 12.067351 9.695455 8.585978 8.361951 28 C 12.893211 12.179301 9.887178 8.853073 8.485703 29 C 11.962893 11.113513 8.911886 7.937469 7.471506 30 C 10.598366 9.810192 7.585626 6.568564 6.140773 31 C 14.290364 13.516416 11.247612 10.248095 9.841667 32 H 1.080138 3.134247 4.462507 4.878383 5.454756 33 H 3.148375 1.079563 2.878859 4.062264 4.430157 34 H 5.124394 5.452076 4.160405 2.760528 2.221777 35 H 7.493505 6.979357 6.341507 5.358497 3.797325 36 H 5.965618 4.905601 2.759031 2.181997 2.211434 37 H 9.279675 9.333732 7.032237 5.738102 5.863477 38 H 11.218062 10.984464 8.576501 7.390487 7.388044 39 H 13.433165 13.002953 10.602694 9.479155 9.311322 40 H 12.390444 11.395965 9.304443 8.417427 7.853846 41 H 9.922467 9.004642 6.886814 5.943939 5.411282 42 H 4.143976 2.666197 1.086726 2.175073 2.895061 43 H 3.901601 3.177459 1.093325 2.121514 3.554845 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761751 2.373266 1.346595 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640448 3.725285 4.037634 3.619208 2.644906 22 C 3.104457 4.126681 4.620545 4.559299 3.864348 23 C 4.749748 5.577264 6.283843 6.593605 6.128677 24 C 4.828601 5.531283 5.926187 6.116895 5.737504 25 C 6.068884 6.585880 6.784517 7.001862 6.783406 26 C 7.182624 7.699611 8.008460 8.321930 8.109902 27 C 8.373268 8.778710 8.951042 9.268142 9.157076 28 C 8.609025 8.897335 8.840900 9.080485 9.074379 29 C 7.713245 7.962062 7.756796 7.894284 7.917194 30 C 6.403856 6.757156 6.652796 6.765751 6.685276 31 C 9.966984 10.179436 10.037202 10.281447 10.348256 32 H 5.613258 6.302834 7.021071 6.631289 5.766135 33 H 5.521172 6.145567 6.051195 4.955968 3.929529 34 H 1.082010 2.111355 3.399435 3.843463 3.429402 35 H 3.304121 2.190795 1.088143 2.158567 3.326616 36 H 3.480133 4.377471 4.349924 3.676561 2.713127 37 H 5.576311 6.348214 7.142805 7.558704 7.137744 38 H 7.278255 7.885808 8.377470 8.742619 8.450973 39 H 9.257432 9.672547 9.916308 10.283651 10.164962 40 H 8.175774 8.322881 7.931037 7.993924 8.109369 41 H 5.812462 6.128310 5.869777 5.857787 5.795256 42 H 4.299122 5.240871 5.257941 4.248737 2.947541 43 H 4.684614 5.885938 6.293353 5.539529 4.213468 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423368 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540543 1.475791 0.000000 26 C 6.092762 4.721748 3.032154 2.508935 1.400089 27 C 7.277185 5.973753 4.413338 3.780067 2.421860 28 C 7.448059 6.309130 5.212715 4.271647 2.796002 29 C 6.485978 5.518660 4.950505 3.764364 2.421356 30 C 5.126641 4.133742 3.767915 2.485200 1.399609 31 C 8.826253 7.727456 6.624514 5.707399 4.231769 32 H 6.316480 7.332818 9.050959 9.468565 10.898723 33 H 5.016044 6.466414 8.799970 8.614026 9.790197 34 H 2.971209 3.096386 4.332380 4.714734 6.047600 35 H 4.850400 5.234667 6.645132 6.196269 6.860721 36 H 1.085227 2.126335 4.476437 3.904947 4.939085 37 H 4.931833 3.482611 1.080050 2.210054 2.943451 38 H 6.288687 4.841549 2.741222 2.737985 2.161548 39 H 8.219748 6.866716 5.076361 4.654756 3.404989 40 H 6.946434 6.154462 5.889953 4.632262 3.404487 41 H 4.473642 3.736776 4.030953 2.675084 2.145756 42 H 2.759264 4.155368 6.491049 6.216744 7.364361 43 H 3.070924 4.102892 6.084190 6.130035 7.410180 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411825 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925187 13.244525 13.626100 12.746473 11.371685 33 H 11.060857 12.184980 12.180624 11.044740 9.796976 34 H 7.017589 8.281315 8.690337 7.937547 6.609331 35 H 8.038180 8.858662 8.655741 7.581693 6.610489 36 H 6.244461 7.311367 7.309768 6.235528 4.948751 37 H 2.926236 4.256594 5.285916 5.303290 4.303240 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155561 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390565 3.870474 3.394163 2.146468 1.083403 42 H 8.609037 9.727012 9.768414 8.695796 7.430426 43 H 8.481506 9.702619 9.978581 9.090958 7.778196 31 32 33 34 35 31 C 0.000000 32 H 15.036651 0.000000 33 H 13.469526 4.163366 0.000000 34 H 10.079655 5.524259 6.068533 0.000000 35 H 9.762591 8.060115 7.049498 4.189893 0.000000 36 H 8.627195 6.889808 4.887914 3.980458 5.092429 37 H 6.626450 9.743838 9.777975 5.032201 7.444356 38 H 4.584407 11.783617 11.266205 6.952988 8.479406 39 H 2.673774 14.058535 13.157761 9.085212 9.811564 40 H 2.675435 13.216630 11.232007 8.522256 7.679857 41 H 4.599265 10.741097 8.923778 6.170449 5.859679 42 H 11.075191 5.193275 2.573656 4.776637 6.230786 43 H 11.339753 4.807810 3.535403 4.762999 7.301815 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585228 2.284098 0.000000 39 H 8.302928 4.712425 2.456400 0.000000 40 H 6.564845 6.320960 4.954605 4.299222 0.000000 41 H 4.165112 4.771871 4.293353 4.954500 2.479074 42 H 2.498140 7.499386 8.825828 10.684672 8.971262 43 H 3.209685 6.966419 8.491421 10.557146 9.544193 41 42 43 41 H 0.000000 42 H 6.631340 0.000000 43 H 7.174260 1.778604 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): 0.3240884 0.0641935 0.0618322 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 2862.2139958870 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 = 2862.1799036588 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000058 -0.000030 0.000022 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1115. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1973 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2259 2143. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001209 -0.000000081 0.000000034 2 9 -0.000000264 -0.000001762 -0.000000013 3 9 -0.000001132 0.000000622 -0.000000096 4 8 0.000000990 0.000000284 0.000000099 5 1 0.000001006 0.000000631 0.000000024 6 7 0.000000281 0.000001124 0.000000113 7 7 0.000000634 0.000000938 0.000000176 8 7 0.000000243 0.000001117 -0.000000181 9 7 0.000000080 0.000000096 0.000000042 10 7 -0.000000818 -0.000001081 0.000000032 11 6 0.000000572 0.000001284 -0.000000169 12 6 -0.000000447 0.000001826 -0.000000201 13 6 0.000000257 0.000001329 0.000000073 14 6 0.000000521 0.000000626 0.000000069 15 6 -0.000000487 -0.000000046 0.000000240 16 6 0.000000171 -0.000000754 -0.000000058 17 6 -0.000000449 -0.000001140 -0.000000007 18 6 -0.000001298 -0.000000844 -0.000000085 19 6 -0.000001525 -0.000000637 -0.000000053 20 6 -0.000000671 0.000000306 -0.000000095 21 6 -0.000000056 0.000000658 -0.000000233 22 6 0.000000336 -0.000000012 -0.000000049 23 6 0.000000875 -0.000000622 0.000000272 24 6 0.000000561 -0.000000407 0.000000015 25 6 0.000000139 -0.000000629 -0.000000003 26 6 0.000000570 -0.000000838 0.000000217 27 6 0.000000361 -0.000001197 -0.000000085 28 6 -0.000000355 -0.000000689 0.000000150 29 6 -0.000000674 -0.000000445 -0.000000261 30 6 -0.000000509 -0.000000074 0.000000028 31 6 -0.000000567 -0.000000840 -0.000000186 32 1 0.000000975 0.000000849 0.000000162 33 1 -0.000000714 0.000001696 -0.000000121 34 1 0.000000542 -0.000000640 0.000000068 35 1 -0.000001477 -0.000001468 -0.000000050 36 1 -0.000000386 0.000000686 -0.000000048 37 1 0.000001558 -0.000000719 0.000000096 38 1 0.000001205 -0.000000707 0.000000137 39 1 0.000000754 -0.000001065 0.000000059 40 1 -0.000001304 -0.000000463 -0.000000114 41 1 -0.000000881 -0.000000228 0.000000036 42 1 -0.000000327 0.000001521 -0.000000095 43 1 0.000000499 0.000001795 0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001826 RMS 0.000000710 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 0.000000074 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= 6.68D-11 DEPred=-2.88D-11 R=-2.32D+00 Trust test=-2.32D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-8.42663480D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487773D-03 Quartic linear search produced a step of -0.88261. Iteration 1 RMS(Cart)= 0.00002952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 -0.00000 -0.00000 0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 -0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 -0.00000 0.00000 -0.00000 2.55325 R5 1.84779 -0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 -0.00000 0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 -0.00000 0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 -0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 -0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 -0.00000 0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 -0.00000 0.00000 -0.00000 2.86810 R19 2.05362 -0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 -0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.95666 -0.00000 -0.00000 -0.00000 -0.00000 2.95665 R22 2.78150 -0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80237 -0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 -0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 -0.00000 -0.00000 0.00000 -0.00000 2.98858 R26 2.54340 0.00000 -0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 -0.00000 -0.00000 0.00000 -0.00000 2.04470 R28 2.74416 -0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54470 -0.00000 -0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 -0.00000 -0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 0.00000 -0.00000 0.00000 -0.00000 2.51805 R32 2.79109 0.00000 -0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 -0.00000 -0.00000 0.00000 -0.00000 2.05078 R34 2.58372 -0.00000 -0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 -0.00000 -0.00000 0.00000 -0.00000 2.04100 R36 2.78884 -0.00000 -0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 0.00000 0.00000 -0.00000 0.00000 2.64578 R38 2.64488 0.00000 0.00000 -0.00000 0.00000 2.64488 R39 2.61822 -0.00000 -0.00000 0.00000 -0.00000 2.61822 R40 2.04946 -0.00000 -0.00000 0.00000 -0.00000 2.04946 R41 2.64438 0.00000 0.00000 -0.00000 0.00000 2.64438 R42 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 0.00000 0.00000 -0.00000 0.00000 2.64333 R44 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 -0.00000 -0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 -0.00000 -0.00000 0.00000 -0.00000 2.04733 A1 1.55291 0.00000 0.00000 -0.00000 0.00000 1.55291 A2 1.86620 -0.00000 -0.00000 -0.00000 -0.00000 1.86619 A3 1.79354 0.00000 -0.00000 0.00000 0.00000 1.79354 A4 1.79261 -0.00000 -0.00000 0.00000 -0.00000 1.79261 A5 1.90881 0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 0.00000 -0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 -0.00000 -0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 -0.00000 0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 -0.00000 -0.00000 -0.00000 2.12359 A12 1.92772 -0.00000 -0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 -0.00000 0.00000 0.00000 2.21125 A14 2.14420 0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 -0.00000 -0.00000 -0.00000 -0.00000 1.88721 A17 1.90440 0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 -0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A20 1.90840 -0.00000 -0.00000 0.00000 -0.00000 1.90840 A21 1.97400 0.00000 0.00000 0.00000 0.00000 1.97400 A22 2.01215 -0.00000 -0.00000 0.00000 -0.00000 2.01215 A23 2.00480 0.00000 -0.00000 -0.00000 -0.00000 2.00480 A24 2.11733 -0.00000 -0.00000 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2.08623 -0.00000 -0.00000 -0.00000 -0.00000 2.08623 A44 2.19223 0.00000 -0.00000 0.00000 -0.00000 2.19223 A45 2.03031 -0.00000 -0.00000 0.00000 0.00000 2.03031 A46 2.13710 0.00000 0.00000 -0.00000 0.00000 2.13710 A47 1.93155 0.00000 0.00000 -0.00000 0.00000 1.93155 A48 1.94176 -0.00000 -0.00000 -0.00000 -0.00000 1.94176 A49 1.99250 -0.00000 -0.00000 -0.00000 -0.00000 1.99250 A50 2.19631 0.00000 0.00000 0.00000 0.00000 2.19632 A51 2.09429 -0.00000 -0.00000 -0.00000 -0.00000 2.09429 A52 1.93264 -0.00000 -0.00000 -0.00000 -0.00000 1.93264 A53 2.10343 0.00000 0.00000 0.00000 0.00000 2.10343 A54 2.24705 0.00000 -0.00000 -0.00000 -0.00000 2.24705 A55 1.99621 0.00000 0.00000 0.00000 0.00000 1.99621 A56 2.07704 -0.00000 0.00000 0.00000 0.00000 2.07704 A57 2.20988 -0.00000 -0.00000 -0.00000 -0.00000 2.20988 A58 2.11982 -0.00000 -0.00000 0.00000 -0.00000 2.11982 A59 2.08709 -0.00000 0.00000 -0.00000 0.00000 2.08709 A60 2.07627 0.00000 0.00000 -0.00000 0.00000 2.07627 A61 2.10805 -0.00000 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3.13651 D3 -0.00978 0.00000 -0.00000 -0.00000 -0.00000 -0.00978 D4 3.12067 0.00000 -0.00000 -0.00000 -0.00000 3.12066 D5 -0.84428 -0.00000 -0.00001 -0.00001 -0.00001 -0.84429 D6 1.69929 -0.00000 -0.00001 -0.00001 -0.00001 1.69928 D7 2.92279 -0.00000 -0.00001 -0.00001 -0.00001 2.92277 D8 -0.00841 -0.00000 -0.00000 0.00000 -0.00000 -0.00841 D9 3.13385 -0.00000 -0.00000 0.00000 -0.00000 3.13385 D10 0.00781 0.00000 0.00000 -0.00000 0.00000 0.00781 D11 -3.12800 -0.00000 -0.00000 0.00000 0.00000 -3.12800 D12 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D13 3.12076 0.00000 0.00000 0.00000 0.00000 3.12076 D14 0.00545 0.00000 0.00000 -0.00000 0.00000 0.00545 D15 -3.13680 -0.00000 -0.00000 0.00000 -0.00000 -3.13680 D16 -0.00509 -0.00000 -0.00000 0.00000 -0.00000 -0.00509 D17 3.13099 0.00000 0.00000 -0.00000 -0.00000 3.13099 D18 -3.12315 -0.00000 -0.00000 0.00000 -0.00000 -3.12316 D19 0.01293 0.00000 -0.00000 -0.00000 -0.00000 0.01292 D20 -0.84890 0.00000 0.00001 0.00000 0.00001 -0.84888 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-0.00000 -0.00000 3.13372 D94 -0.00710 0.00000 0.00000 -0.00000 -0.00000 -0.00711 D95 -0.00717 0.00000 -0.00000 -0.00000 -0.00000 -0.00717 D96 3.13520 0.00000 -0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 -0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 -0.00000 0.00000 -3.13999 D99 3.12397 -0.00000 -0.00000 0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 -0.00000 -0.00000 -0.00000 -0.01126 D101 -0.00155 -0.00000 0.00000 -0.00000 0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 -0.00000 0.00000 -3.13956 D103 3.13371 -0.00000 -0.00000 0.00000 -0.00000 3.13371 D104 -0.00430 -0.00000 -0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 -0.00000 -0.00000 0.00000 0.00000 0.00342 D106 -3.13986 0.00000 0.00000 -0.00000 0.00000 -3.13986 D107 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 -0.00000 0.00000 -0.00000 -0.00186 D109 0.00100 0.00000 -0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 0.00000 0.00000 -0.00000 0.00000 -3.14138 D111 -3.13890 0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 -0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.192352D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675930 5.266872 7.282225 2 9 0 -1.112115 8.030598 3.892206 3 9 0 3.895910 9.709999 3.958742 4 8 0 3.114759 5.646231 4.846712 5 1 0 3.306552 5.419897 3.914994 6 7 0 5.274115 7.430740 0.935000 7 7 0 4.410509 6.014525 2.459435 8 7 0 4.980448 7.078956 3.073794 9 7 0 2.050517 7.512679 8.466843 10 7 0 -0.484136 9.387372 15.401926 11 6 0 4.610253 6.276182 1.179773 12 6 0 5.484053 7.909617 2.148436 13 6 0 4.949457 7.185158 4.522149 14 6 0 3.544680 6.939810 5.041685 15 6 0 2.434308 8.036706 4.932837 16 6 0 1.071788 7.565193 4.585901 17 6 0 0.122041 8.444047 4.215672 18 6 0 0.362432 9.864339 4.399298 19 6 0 1.650016 10.255197 4.347607 20 6 0 2.671519 9.404770 4.441676 21 6 0 3.085488 7.562565 6.293816 22 6 0 2.306298 6.890299 7.353245 23 6 0 1.026375 5.483222 8.854794 24 6 0 1.324873 6.728199 9.334688 25 6 0 0.937753 7.281969 10.646723 26 6 0 0.400387 6.469927 11.652742 27 6 0 0.030966 7.006648 12.875476 28 6 0 0.201131 8.375248 13.112439 29 6 0 0.743944 9.195423 12.117809 30 6 0 1.108024 8.648375 10.897416 31 6 0 -0.177892 8.935545 14.378865 32 1 0 4.264355 5.609171 0.403790 33 1 0 5.980249 8.834822 2.399911 34 1 0 0.846366 6.508832 4.649398 35 1 0 -0.458771 10.489126 4.744727 36 1 0 3.720687 8.340026 6.705877 37 1 0 0.459349 4.694692 9.327244 38 1 0 0.277564 5.404650 11.490591 39 1 0 -0.383049 6.371213 13.650046 40 1 0 0.876423 10.255194 12.304040 41 1 0 1.529323 9.276664 10.121837 42 1 0 5.323214 8.167815 4.797222 43 1 0 5.598907 6.417485 4.951394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186869 0.000000 3 F 5.976222 5.282530 0.000000 4 O 2.854096 4.945983 4.232363 0.000000 5 H 3.744408 5.132338 4.330616 0.977809 0.000000 6 N 7.610292 7.063203 4.029577 4.811319 4.098191 7 N 5.594302 6.051178 4.021102 2.741113 1.921186 8 N 5.649282 6.220510 2.980225 2.945630 2.502404 9 N 2.566571 5.585497 5.343843 4.209701 5.164948 10 N 9.358095 11.606414 12.257053 11.762683 12.730270 11 C 6.846085 6.571208 4.474824 4.009961 3.148698 12 C 6.916769 6.823840 3.006789 4.244663 3.749792 13 C 4.691889 6.152581 2.793244 2.416559 2.486749 14 C 3.363179 4.919031 2.995008 1.377024 1.906902 15 C 3.710356 3.695953 2.425912 2.486926 2.940153 16 C 3.594084 2.338214 3.601275 2.814990 3.169635 17 C 4.681107 1.341161 3.988826 4.145159 4.401932 18 C 5.583301 2.407081 3.564179 5.056473 5.353079 19 C 5.787577 3.575696 2.343607 4.861805 5.129464 20 C 5.116847 4.062776 1.351119 3.806197 4.069383 21 C 2.869497 4.858668 3.274268 2.401521 3.209157 22 C 1.742964 4.996461 4.690439 2.912734 3.870937 23 C 1.715139 5.974072 7.076100 4.522459 5.441033 24 C 2.543879 6.103750 6.663495 4.951391 5.917076 25 C 3.990660 7.098303 7.705525 6.407427 7.375276 26 C 4.709115 8.059111 9.050656 7.373488 8.331932 27 C 6.084174 9.113410 10.087321 8.707558 9.671477 28 C 6.769669 9.319661 9.961080 9.179270 10.147449 29 C 6.299602 8.512480 8.761852 8.431274 9.386572 30 C 4.982638 7.374526 7.552784 7.046337 8.000676 31 C 8.201104 10.567011 11.214928 10.607689 11.575566 32 H 7.357308 6.851189 5.439690 4.589390 3.644416 33 H 7.422562 7.292143 2.745972 4.936090 4.594110 34 H 3.026949 2.593214 4.474840 2.434876 2.788843 35 H 6.186096 2.682910 4.493112 6.019481 6.368925 36 H 3.735972 5.600756 3.074781 3.328690 4.060503 37 H 2.447357 6.567907 8.110737 5.294506 6.158322 38 H 4.436750 8.158570 9.399851 7.228358 8.158717 39 H 6.782928 9.924744 11.107581 9.500471 10.454157 40 H 7.123285 8.925361 8.891487 9.047896 9.983072 41 H 4.915620 6.880275 6.616060 6.597014 7.520512 42 H 5.281420 6.500104 2.262428 3.352329 3.520839 43 H 4.706000 6.982967 3.837474 2.603226 2.706326 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193104 6.625932 6.152852 0.000000 10 N 15.693241 14.242251 13.681129 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821928 15.424070 12 C 1.321297 2.200134 1.341604 7.202013 14.610202 13 C 3.610174 2.432208 1.452574 4.906295 12.358933 14 C 4.482948 2.876426 2.439956 3.780530 11.382289 15 C 4.941093 3.756634 3.294868 3.593201 10.951869 16 C 5.568367 4.251292 4.219066 4.002796 11.078251 17 C 6.191403 5.232390 5.174116 4.760138 11.242312 18 C 6.484474 5.913634 5.553502 4.992479 11.045451 19 C 5.723421 5.400816 4.775236 4.964867 11.291842 20 C 4.792399 4.295012 3.551291 4.490837 11.405505 21 C 5.790025 4.342187 3.767399 2.407425 9.951371 22 C 7.091818 5.398523 5.049789 1.301108 8.877115 23 C 9.195611 7.255016 7.183385 2.306094 7.771034 24 C 9.308322 7.569649 7.258448 1.376635 6.866956 25 C 10.636905 8.983214 8.586842 2.458322 5.391330 26 C 11.812975 10.040187 9.744036 3.736337 4.832209 27 C 13.047814 11.342778 10.980691 4.875521 3.509434 28 C 13.225630 11.695228 11.193598 5.074033 2.595330 29 C 12.193924 10.809533 10.208899 4.227093 3.511473 30 C 10.866862 9.436265 8.869488 2.843551 4.834428 31 C 14.585141 13.101854 12.564236 6.476292 1.159563 32 H 2.149399 2.100321 3.130811 8.575385 16.179216 33 H 2.148496 3.228266 2.129973 7.348369 14.530863 34 H 5.852490 4.212291 4.460741 4.126811 11.210400 35 H 7.532180 6.996749 6.633731 5.386085 10.714028 36 H 6.045077 4.890406 4.045902 2.564171 9.715902 37 H 10.054735 8.032460 8.076552 3.348605 7.733897 38 H 11.852893 9.950626 9.785852 4.090257 5.633898 39 H 13.957024 12.179294 11.879610 5.838732 3.489487 40 H 12.512886 11.286686 10.589096 4.860449 3.493012 41 H 10.091030 8.812218 8.149546 2.474327 5.652044 42 H 3.932233 3.306802 2.067198 4.960430 12.152052 43 H 4.154949 2.790076 2.084567 5.113600 12.451396 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060814 3.615602 1.517732 0.000000 15 C 4.681845 4.131583 2.686963 1.564593 0.000000 16 C 5.077794 5.052518 3.896769 2.591147 1.482954 17 C 5.836127 5.771503 4.998267 3.828770 2.454961 18 C 6.425278 5.926071 5.313558 4.369466 2.813819 19 C 5.884789 5.003792 4.510202 3.881145 2.424730 20 C 4.918004 3.924892 3.181534 2.682993 1.472790 21 C 5.489365 4.801847 2.599158 1.471908 1.581489 22 C 6.617938 6.182812 3.884370 2.622851 2.681232 23 C 8.507580 8.410322 6.087608 4.796176 4.887156 24 C 8.803447 8.386700 6.042099 4.837582 4.724334 25 C 10.204019 9.658346 7.322127 6.191090 5.954645 26 C 11.289092 10.874198 8.488283 7.335765 7.193660 27 C 12.581451 12.067348 9.695437 8.585973 8.361972 28 C 12.893213 12.179303 9.887163 8.853071 8.485727 29 C 11.962899 11.113520 8.911878 7.937471 7.471531 30 C 10.598372 9.810201 7.585621 6.568567 6.140795 31 C 14.290367 13.516417 11.247596 10.248094 9.841694 32 H 1.080138 3.134247 4.462508 4.878381 5.454747 33 H 3.148375 1.079562 2.878858 4.062270 4.430170 34 H 5.124380 5.452077 4.160405 2.760531 2.221778 35 H 7.493517 6.979380 6.341505 5.358493 3.797323 36 H 5.965618 4.905606 2.759033 2.181998 2.211434 37 H 9.279677 9.333738 7.032242 5.738104 5.863474 38 H 11.218054 10.984454 8.576478 7.390477 7.388058 39 H 13.433161 13.002946 10.602671 9.479148 9.311343 40 H 12.390454 11.395976 9.304438 8.417432 7.853874 41 H 9.922476 9.004656 6.886815 5.943946 5.411304 42 H 4.143975 2.666196 1.086726 2.175072 2.895058 43 H 3.901606 3.177455 1.093325 2.121515 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761748 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640449 3.725280 4.037623 3.619196 2.644904 22 C 3.104463 4.126678 4.620533 4.559288 3.864348 23 C 4.749749 5.577253 6.283824 6.593588 6.128674 24 C 4.828623 5.531298 5.926191 6.116896 5.737513 25 C 6.068917 6.585911 6.784537 7.001876 6.783424 26 C 7.182662 7.699651 8.008490 8.321949 8.109921 27 C 8.373311 8.778759 8.951081 9.268168 9.157101 28 C 8.609070 8.897384 8.840940 9.080515 9.074407 29 C 7.713286 7.962104 7.756830 7.894310 7.917222 30 C 6.403891 6.757189 6.652819 6.765769 6.685299 31 C 9.967031 10.179490 10.037249 10.281482 10.348287 32 H 5.613248 6.302836 7.021079 6.631291 5.766127 33 H 5.521187 6.145592 6.051225 4.955997 3.929548 34 H 1.082010 2.111355 3.399436 3.843460 3.429401 35 H 3.304122 2.190796 1.088143 2.158567 3.326617 36 H 3.480134 4.377464 4.349909 3.676547 2.713124 37 H 5.576306 6.348196 7.142778 7.558683 7.137738 38 H 7.278289 7.885846 8.377497 8.742634 8.450987 39 H 9.257477 9.672599 9.916351 10.283680 10.164986 40 H 8.175815 8.322923 7.931072 7.993953 8.109400 41 H 5.812492 6.128334 5.869791 5.857801 5.795279 42 H 4.299121 5.240869 5.257937 4.248730 2.947535 43 H 4.684616 5.885941 6.293352 5.539525 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032155 2.508934 1.400089 27 C 7.277183 5.973752 4.413338 3.780067 2.421860 28 C 7.448059 6.309130 5.212713 4.271647 2.796002 29 C 6.485981 5.518661 4.950502 3.764364 2.421356 30 C 5.126644 4.133744 3.767912 2.485200 1.399609 31 C 8.826253 7.727456 6.624512 5.707398 4.231768 32 H 6.316477 7.332816 9.050958 9.468565 10.898725 33 H 5.016053 6.466421 8.799978 8.614031 9.790201 34 H 2.971217 3.096402 4.332393 4.714768 6.047644 35 H 4.850383 5.234647 6.645102 6.196266 6.860736 36 H 1.085227 2.126333 4.476437 3.904941 4.939077 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288680 4.841544 2.741226 2.737984 2.161548 39 H 8.219744 6.866713 5.076362 4.654756 3.404988 40 H 6.946439 6.154465 5.889949 4.632262 3.404487 41 H 4.473648 3.736781 4.030950 2.675085 2.145756 42 H 2.759265 4.155368 6.491052 6.216738 7.364350 43 H 3.070925 4.102891 6.084195 6.130023 7.410159 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925186 13.244526 13.626104 12.746480 11.371691 33 H 11.060854 12.184977 12.180627 11.044749 9.796986 34 H 7.017637 8.281367 8.690390 7.937596 6.609374 35 H 8.038208 8.858700 8.655781 7.581724 6.610506 36 H 6.244449 7.311354 7.309758 6.235521 4.948746 37 H 2.926239 4.256595 5.285912 5.303284 4.303235 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609019 9.726992 9.768398 8.695786 7.430419 43 H 8.481476 9.702585 9.978551 9.090936 7.778180 31 32 33 34 35 31 C 0.000000 32 H 15.036656 0.000000 33 H 13.469528 4.163366 0.000000 34 H 10.079710 5.524240 6.068540 0.000000 35 H 9.762639 8.060125 7.049530 4.189894 0.000000 36 H 8.627185 6.889807 4.887923 3.980464 5.092408 37 H 6.626446 9.743837 9.777983 5.032208 7.444318 38 H 4.584407 11.783610 11.266196 6.953033 8.479432 39 H 2.673774 14.058534 13.157754 9.085266 9.811608 40 H 2.675435 13.216640 11.232020 8.522304 7.679889 41 H 4.599264 10.741105 8.923795 6.170487 5.859684 42 H 11.075173 5.193273 2.573654 4.776636 6.230779 43 H 11.339720 4.807816 3.535394 4.763003 7.301811 36 37 38 39 40 36 H 0.000000 37 H 5.549446 0.000000 38 H 6.585212 2.284109 0.000000 39 H 8.302913 4.712428 2.456400 0.000000 40 H 6.564841 6.320953 4.954605 4.299223 0.000000 41 H 4.165112 4.771864 4.293353 4.954500 2.479074 42 H 2.498142 7.499391 8.825806 10.684649 8.971255 43 H 3.209686 6.966429 8.491385 10.557106 9.544175 41 42 43 41 H 0.000000 42 H 6.631341 0.000000 43 H 7.174253 1.778603 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): 0.3240876 0.0641933 0.0618321 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 2862.2135196307 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 = 2862.1794274013 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000010 0.000005 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000047 0.000024 -0.000017 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 627. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 990 509. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 627. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 1947 1826. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001283 -0.000000302 0.000000173 2 9 -0.000000226 -0.000001791 0.000000048 3 9 -0.000001105 0.000000725 -0.000000030 4 8 0.000000914 0.000000476 0.000000092 5 1 0.000001121 0.000000501 0.000000059 6 7 0.000000076 0.000001348 -0.000000107 7 7 0.000000830 0.000001016 0.000000053 8 7 0.000000352 0.000001193 -0.000000035 9 7 -0.000000193 0.000000109 -0.000000123 10 7 -0.000000812 -0.000001044 -0.000000029 11 6 0.000000577 0.000001014 0.000000056 12 6 -0.000000449 0.000001605 0.000000025 13 6 0.000000099 0.000001398 -0.000000089 14 6 0.000000318 0.000000569 -0.000000074 15 6 -0.000000237 0.000000181 0.000000188 16 6 -0.000000029 -0.000000660 -0.000000050 17 6 -0.000000561 -0.000001117 -0.000000102 18 6 -0.000001159 -0.000000996 -0.000000015 19 6 -0.000001443 -0.000000500 -0.000000162 20 6 -0.000000927 0.000000310 -0.000000116 21 6 0.000000154 0.000000353 -0.000000086 22 6 0.000000320 0.000000126 0.000000051 23 6 0.000001148 -0.000000526 0.000000125 24 6 0.000000476 -0.000000359 0.000000033 25 6 0.000000210 -0.000000501 0.000000036 26 6 0.000000531 -0.000000721 0.000000064 27 6 0.000000370 -0.000000826 0.000000037 28 6 -0.000000328 -0.000000776 0.000000032 29 6 -0.000000787 -0.000000553 -0.000000011 30 6 -0.000000423 -0.000000370 0.000000001 31 6 -0.000000622 -0.000000924 -0.000000109 32 1 0.000000960 0.000000831 0.000000034 33 1 -0.000000681 0.000001792 -0.000000108 34 1 0.000000502 -0.000000789 0.000000107 35 1 -0.000001507 -0.000001429 -0.000000064 36 1 -0.000000310 0.000000730 -0.000000025 37 1 0.000001543 -0.000000790 0.000000145 38 1 0.000001176 -0.000000800 0.000000098 39 1 0.000000702 -0.000001056 0.000000062 40 1 -0.000001290 -0.000000458 -0.000000094 41 1 -0.000000815 -0.000000204 -0.000000055 42 1 -0.000000283 0.000001543 -0.000000036 43 1 0.000000527 0.000001673 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001792 RMS 0.000000704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000040 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= -4.41D-11 DEPred=-1.19D-11 R= 3.70D+00 Trust test= 3.70D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-4.56034733D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487837D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29373 R2 3.24114 -0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 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2.09514 A7 2.27901 0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 -0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A11 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 -0.00000 0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90441 -0.00000 0.00000 -0.00000 -0.00000 1.90440 A18 1.95828 -0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 0.00000 0.00000 0.00000 0.00000 2.01215 A23 2.00480 -0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11732 -0.00000 0.00000 0.00000 0.00000 2.11732 A25 2.10779 0.00000 0.00000 -0.00000 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3.13519 -0.00000 0.00000 0.00000 0.00000 3.13519 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 0.00000 0.00000 0.00000 0.00000 3.12397 D100 -0.01126 0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D104 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.071891D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675996 5.266844 7.282248 2 9 0 -1.112115 8.030612 3.892259 3 9 0 3.895919 9.710003 3.958760 4 8 0 3.114759 5.646231 4.846703 5 1 0 3.306556 5.419895 3.914987 6 7 0 5.274072 7.430748 0.934979 7 7 0 4.410509 6.014515 2.459423 8 7 0 4.980439 7.078954 3.073776 9 7 0 2.050526 7.512674 8.466841 10 7 0 -0.484194 9.387395 15.401892 11 6 0 4.610232 6.276178 1.179758 12 6 0 5.484017 7.909625 2.148414 13 6 0 4.949461 7.185152 4.522132 14 6 0 3.544688 6.939807 5.041681 15 6 0 2.434319 8.036709 4.932854 16 6 0 1.071793 7.565202 4.585932 17 6 0 0.122046 8.444058 4.215712 18 6 0 0.362443 9.864349 4.399334 19 6 0 1.650028 10.255205 4.347632 20 6 0 2.671528 9.404775 4.441696 21 6 0 3.085513 7.562555 6.293822 22 6 0 2.306329 6.890286 7.353252 23 6 0 1.026428 5.483199 8.854810 24 6 0 1.324895 6.728188 9.334692 25 6 0 0.937756 7.281965 10.646718 26 6 0 0.400364 6.469932 11.652730 27 6 0 0.030927 7.006659 12.875456 28 6 0 0.201101 8.375258 13.112419 29 6 0 0.743939 9.195425 12.117796 30 6 0 1.108035 8.648371 10.897410 31 6 0 -0.177938 8.935561 14.378837 32 1 0 4.264336 5.609163 0.403778 33 1 0 5.980203 8.834838 2.399884 34 1 0 0.846368 6.508841 4.649435 35 1 0 -0.458756 10.489139 4.744767 36 1 0 3.720721 8.340011 6.705879 37 1 0 0.459419 4.694661 9.327266 38 1 0 0.277532 5.404655 11.490580 39 1 0 -0.383108 6.371230 13.650021 40 1 0 0.876425 10.255195 12.304027 41 1 0 1.529353 9.276653 10.121837 42 1 0 5.323225 8.167806 4.797206 43 1 0 5.598911 6.417474 4.951367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186907 0.000000 3 F 5.976226 5.282536 0.000000 4 O 2.854094 4.945978 4.232362 0.000000 5 H 3.744409 5.132350 4.330622 0.977809 0.000000 6 N 7.610286 7.063195 4.029586 4.811312 4.098182 7 N 5.594302 6.051202 4.021125 2.741115 1.921185 8 N 5.649276 6.220513 2.980234 2.945628 2.502398 9 N 2.566571 5.585460 5.343830 4.209703 5.164950 10 N 9.358097 11.606325 12.257027 11.762685 12.730272 11 C 6.846084 6.571222 4.474846 4.009957 3.148693 12 C 6.916760 6.823826 3.006787 4.244655 3.749783 13 C 4.691877 6.152580 2.793243 2.416558 2.486743 14 C 3.363176 4.919028 2.995006 1.377024 1.906903 15 C 3.710371 3.695953 2.425911 2.486927 2.940164 16 C 3.594110 2.338214 3.601278 2.814988 3.169649 17 C 4.681142 1.341161 3.988829 4.145156 4.401943 18 C 5.583338 2.407081 3.564180 5.056471 5.353089 19 C 5.787606 3.575698 2.343607 4.861805 5.129473 20 C 5.116863 4.062777 1.351120 3.806197 4.069392 21 C 2.869497 4.858669 3.274263 2.401521 3.209159 22 C 1.742964 4.996456 4.690434 2.912734 3.870940 23 C 1.715138 5.974077 7.076097 4.522458 5.441033 24 C 2.543880 6.103720 6.663484 4.951392 5.917078 25 C 3.990661 7.098251 7.705509 6.407428 7.375278 26 C 4.709116 8.059046 9.050643 7.373494 8.331938 27 C 6.084175 9.113334 10.087303 8.707563 9.671483 28 C 6.769671 9.319585 9.961058 9.179272 10.147451 29 C 6.299604 8.512414 8.761829 8.431273 9.386571 30 C 4.982640 7.374472 7.552763 7.046335 8.000674 31 C 8.201106 10.566927 11.214904 10.607692 11.575568 32 H 7.357311 6.851214 5.439717 4.589388 3.644413 33 H 7.422550 7.292115 2.745951 4.936082 4.594100 34 H 3.026969 2.593214 4.474844 2.434873 2.788861 35 H 6.186140 2.682909 4.493112 6.019481 6.368935 36 H 3.735967 5.600758 3.074774 3.328689 4.060503 37 H 2.447357 6.567922 8.110736 5.294503 6.158321 38 H 4.436750 8.158508 9.399843 7.228368 8.158727 39 H 6.782928 9.924662 11.107565 9.500479 10.454164 40 H 7.123287 8.925296 8.891459 9.047892 9.983068 41 H 4.915622 6.880234 6.616037 6.597008 7.520507 42 H 5.281410 6.500104 2.262424 3.352329 3.520835 43 H 4.705977 6.982965 3.837473 2.603226 2.706315 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193101 6.625940 6.152857 0.000000 10 N 15.693236 14.242259 13.681138 7.618025 0.000000 11 C 1.354117 1.321324 2.090169 7.821930 15.424069 12 C 1.321297 2.200134 1.341603 7.202010 14.610202 13 C 3.610174 2.432207 1.452574 4.906304 12.358950 14 C 4.482945 2.876434 2.439957 3.780531 11.382291 15 C 4.941092 3.756656 3.294874 3.593184 10.951841 16 C 5.568365 4.251317 4.219072 4.002765 11.078197 17 C 6.191395 5.232413 5.174119 4.760106 11.242243 18 C 6.484463 5.913655 5.553504 4.992456 11.045386 19 C 5.723413 5.400838 4.775240 4.964852 11.291796 20 C 4.792398 4.295035 3.551298 4.490822 11.405471 21 C 5.790022 4.342195 3.767400 2.407426 9.951371 22 C 7.091815 5.398530 5.049790 1.301108 8.877114 23 C 9.195605 7.255017 7.183383 2.306093 7.771036 24 C 9.308317 7.569655 7.258451 1.376635 6.866957 25 C 10.636900 8.983221 8.586847 2.458322 5.391331 26 C 11.812975 10.040198 9.744047 3.736340 4.832209 27 C 13.047813 11.342788 10.980702 4.875522 3.509434 28 C 13.225625 11.695236 11.193606 5.074033 2.595330 29 C 12.193917 10.809538 10.208902 4.227091 3.511473 30 C 10.866854 9.436269 8.869489 2.843548 4.834429 31 C 14.585136 13.101862 12.564245 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575388 16.179214 33 H 2.148496 3.228266 2.129973 7.348363 14.530862 34 H 5.852492 4.212317 4.460748 4.126774 11.210343 35 H 7.532168 6.996771 6.633733 5.386063 10.713953 36 H 6.045076 4.890412 4.045902 2.564181 9.715912 37 H 10.054727 8.032459 8.076547 3.348605 7.733901 38 H 11.852897 9.950639 9.785867 4.090263 5.633898 39 H 13.957025 12.179306 11.879624 5.838735 3.489487 40 H 12.512875 11.286689 10.589096 4.860445 3.493012 41 H 10.091018 8.812219 8.149542 2.474319 5.652045 42 H 3.932234 3.306803 2.067199 4.960441 12.152073 43 H 4.154951 2.790065 2.084565 5.113615 12.451428 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480340 2.538729 0.000000 14 C 4.060817 3.615596 1.517732 0.000000 15 C 4.681858 4.131576 2.686965 1.564595 0.000000 16 C 5.077810 5.052509 3.896770 2.591145 1.482953 17 C 5.836140 5.771488 4.998267 3.828769 2.454961 18 C 6.425290 5.926053 5.313559 4.369466 2.813819 19 C 5.884802 5.003777 4.510203 3.881147 2.424732 20 C 4.918021 3.924883 3.181536 2.682994 1.472789 21 C 5.489369 4.801841 2.599157 1.471908 1.581490 22 C 6.617940 6.182807 3.884371 2.622851 2.681230 23 C 8.507578 8.410314 6.087604 4.796175 4.887157 24 C 8.803448 8.386697 6.042105 4.837583 4.724323 25 C 10.204020 9.658345 7.322138 6.191091 5.954627 26 C 11.289095 10.874202 8.488301 7.335770 7.193642 27 C 12.581454 12.067351 9.695456 8.585978 8.361951 28 C 12.893213 12.179302 9.887178 8.853073 8.485703 29 C 11.962897 11.113515 8.911887 7.937469 7.471506 30 C 10.598370 9.810194 7.585627 6.568564 6.140773 31 C 14.290366 13.516417 11.247613 10.248096 9.841667 32 H 1.080138 3.134247 4.462507 4.878386 5.454766 33 H 3.148375 1.079563 2.878859 4.062261 4.430151 34 H 5.124399 5.452073 4.160405 2.760529 2.221777 35 H 7.493529 6.979362 6.341506 5.358496 3.797324 36 H 5.965622 4.905602 2.759031 2.181998 2.211434 37 H 9.279673 9.333729 7.032236 5.738102 5.863478 38 H 11.218060 10.984463 8.576500 7.390487 7.388044 39 H 13.433165 13.002952 10.602694 9.479155 9.311321 40 H 12.390449 11.395967 9.304444 8.417428 7.853846 41 H 9.922472 9.004644 6.886815 5.943939 5.411282 42 H 4.143976 2.666197 1.086726 2.175073 2.895059 43 H 3.901600 3.177461 1.093325 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761750 2.373265 1.346594 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640448 3.725282 4.037629 3.619204 2.644906 22 C 3.104456 4.126677 4.620538 4.559294 3.864348 23 C 4.749748 5.577260 6.283838 6.593601 6.128677 24 C 4.828599 5.531276 5.926177 6.116889 5.737504 25 C 6.068881 6.585871 6.784505 7.001855 6.783405 26 C 7.182622 7.699602 8.008449 8.321923 8.109901 27 C 8.373266 8.778701 8.951030 9.268135 9.157076 28 C 8.609022 8.897324 8.840886 9.080478 9.074378 29 C 7.713242 7.962051 7.756782 7.894276 7.917193 30 C 6.403852 6.757146 6.652782 6.765742 6.685275 31 C 9.966981 10.179425 10.037188 10.281439 10.348255 32 H 5.613272 6.302859 7.021099 6.631312 5.766150 33 H 5.521166 6.145563 6.051191 4.955964 3.929523 34 H 1.082010 2.111356 3.399436 3.843462 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326616 36 H 3.480133 4.377468 4.349918 3.676557 2.713127 37 H 5.576312 6.348212 7.142800 7.558701 7.137745 38 H 7.278253 7.885801 8.377461 8.742613 8.450973 39 H 9.257430 9.672538 9.916297 10.283645 10.164962 40 H 8.175770 8.322869 7.931022 7.993915 8.109368 41 H 5.812458 6.128299 5.869762 5.857779 5.795255 42 H 4.299121 5.240870 5.257938 4.248733 2.947537 43 H 4.684616 5.885940 6.293353 5.539527 4.213467 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423368 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540543 1.475791 0.000000 26 C 6.092762 4.721748 3.032153 2.508935 1.400089 27 C 7.277186 5.973753 4.413338 3.780067 2.421860 28 C 7.448059 6.309130 5.212715 4.271647 2.796002 29 C 6.485979 5.518660 4.950505 3.764364 2.421356 30 C 5.126641 4.133742 3.767915 2.485200 1.399609 31 C 8.826253 7.727456 6.624514 5.707399 4.231769 32 H 6.316484 7.332821 9.050958 9.468566 10.898725 33 H 5.016042 6.466413 8.799968 8.614025 9.790197 34 H 2.971211 3.096387 4.332383 4.714735 6.047601 35 H 4.850393 5.234656 6.645123 6.196254 6.860702 36 H 1.085227 2.126335 4.476437 3.904947 4.939085 37 H 4.931833 3.482611 1.080050 2.210054 2.943451 38 H 6.288687 4.841549 2.741222 2.737985 2.161548 39 H 8.219748 6.866715 5.076361 4.654756 3.404989 40 H 6.946434 6.154462 5.889953 4.632262 3.404487 41 H 4.473642 3.736777 4.030953 2.675084 2.145756 42 H 2.759265 4.155369 6.491050 6.216745 7.364363 43 H 3.070922 4.102890 6.084187 6.130033 7.410178 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411825 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925188 13.244527 13.626103 12.746478 11.371690 33 H 11.060856 12.184980 12.180625 11.044741 9.796977 34 H 7.017590 8.281315 8.690338 7.937546 6.609330 35 H 8.038163 8.858643 8.655720 7.581671 6.610467 36 H 6.244461 7.311367 7.309768 6.235528 4.948752 37 H 2.926236 4.256594 5.285915 5.303290 4.303240 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155561 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390565 3.870474 3.394163 2.146468 1.083403 42 H 8.609039 9.727014 9.768416 8.695798 7.430428 43 H 8.481504 9.702617 9.978579 9.090956 7.778194 31 32 33 34 35 31 C 0.000000 32 H 15.036655 0.000000 33 H 13.469527 4.163366 0.000000 34 H 10.079654 5.524267 6.068526 0.000000 35 H 9.762570 8.060145 7.049495 4.189893 0.000000 36 H 8.627196 6.889813 4.887915 3.980459 5.092420 37 H 6.626449 9.743836 9.777973 5.032205 7.444348 38 H 4.584407 11.783615 11.266204 6.952989 8.479392 39 H 2.673773 14.058535 13.157761 9.085213 9.811546 40 H 2.675435 13.216636 11.232008 8.522256 7.679834 41 H 4.599264 10.741103 8.923779 6.170449 5.859657 42 H 11.075193 5.193275 2.573656 4.776636 6.230782 43 H 11.339750 4.807809 3.535406 4.763001 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585228 2.284097 0.000000 39 H 8.302928 4.712424 2.456399 0.000000 40 H 6.564846 6.320960 4.954605 4.299222 0.000000 41 H 4.165113 4.771871 4.293353 4.954500 2.479074 42 H 2.498141 7.499386 8.825830 10.684674 8.971264 43 H 3.209682 6.966417 8.491418 10.557143 9.544191 41 42 43 41 H 0.000000 42 H 6.631343 0.000000 43 H 7.174258 1.778604 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): 0.3240883 0.0641936 0.0618321 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 2862.2138699209 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 = 2862.1797776985 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000042 -0.000021 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3198. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2698 2495. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1008. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1917 11. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001228 -0.000000042 -0.000000002 2 9 -0.000000247 -0.000001755 -0.000000014 3 9 -0.000001076 0.000000718 -0.000000073 4 8 0.000001014 0.000000242 0.000000126 5 1 0.000001001 0.000000565 -0.000000015 6 7 0.000000185 0.000001145 0.000000207 7 7 0.000000619 0.000000929 0.000000194 8 7 0.000000124 0.000001175 -0.000000214 9 7 0.000000186 0.000000051 0.000000104 10 7 -0.000000836 -0.000001067 0.000000002 11 6 0.000000611 0.000001287 -0.000000222 12 6 -0.000000254 0.000001788 -0.000000218 13 6 0.000000321 0.000001317 0.000000108 14 6 0.000000448 0.000000694 0.000000064 15 6 -0.000000576 -0.000000021 0.000000161 16 6 0.000000205 -0.000000769 0.000000002 17 6 -0.000000413 -0.000001117 -0.000000012 18 6 -0.000001314 -0.000000909 -0.000000059 19 6 -0.000001480 -0.000000590 -0.000000026 20 6 -0.000000817 0.000000214 -0.000000153 21 6 -0.000000023 0.000000639 -0.000000228 22 6 0.000000277 -0.000000012 -0.000000069 23 6 0.000000902 -0.000000655 0.000000305 24 6 0.000000501 -0.000000370 -0.000000019 25 6 0.000000165 -0.000000630 -0.000000005 26 6 0.000000570 -0.000000828 0.000000215 27 6 0.000000376 -0.000001266 -0.000000099 28 6 -0.000000362 -0.000000673 0.000000128 29 6 -0.000000646 -0.000000437 -0.000000316 30 6 -0.000000487 -0.000000080 0.000000035 31 6 -0.000000561 -0.000000836 -0.000000086 32 1 0.000000953 0.000000848 0.000000176 33 1 -0.000000721 0.000001694 -0.000000123 34 1 0.000000549 -0.000000617 0.000000097 35 1 -0.000001480 -0.000001462 -0.000000083 36 1 -0.000000379 0.000000684 -0.000000054 37 1 0.000001534 -0.000000710 0.000000080 38 1 0.000001186 -0.000000697 0.000000136 39 1 0.000000739 -0.000001059 0.000000066 40 1 -0.000001317 -0.000000449 -0.000000107 41 1 -0.000000903 -0.000000228 0.000000037 42 1 -0.000000319 0.000001503 -0.000000101 43 1 0.000000515 0.000001785 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001788 RMS 0.000000709 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 0.000000069 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= 6.37D-12 DEPred=-3.07D-11 R=-2.07D-01 Trust test=-2.07D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-6.80155116D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487790D-03 Quartic linear search produced a step of -0.61534. Iteration 1 RMS(Cart)= 0.00002079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 -0.00000 -0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 -0.00000 -0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 -0.00000 0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 0.00000 0.00000 -0.00000 0.00000 2.60220 R7 2.55891 -0.00000 -0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 0.00000 -0.00000 0.00000 -0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 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1.90881 A6 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 -0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 -0.00000 -0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 -0.00000 -0.00000 -0.00000 2.12359 A12 1.92772 -0.00000 -0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 -0.00000 0.00000 2.21125 A14 2.14420 0.00000 -0.00000 0.00000 -0.00000 2.14420 A15 1.92756 -0.00000 -0.00000 0.00000 -0.00000 1.92756 A16 1.88721 -0.00000 -0.00000 0.00000 -0.00000 1.88721 A17 1.90440 0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 -0.00000 0.00000 -0.00000 1.95828 A19 1.87749 -0.00000 0.00000 -0.00000 0.00000 1.87749 A20 1.90840 -0.00000 -0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 -0.00000 0.00000 -0.00000 0.00000 1.97400 A22 2.01215 -0.00000 -0.00000 0.00000 -0.00000 2.01215 A23 2.00480 0.00000 -0.00000 0.00000 -0.00000 2.00480 A24 2.11732 0.00000 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0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.032682D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675954 5.266861 7.282234 2 9 0 -1.112114 8.030604 3.892220 3 9 0 3.895915 9.710000 3.958752 4 8 0 3.114758 5.646231 4.846709 5 1 0 3.306551 5.419898 3.914991 6 7 0 5.274101 7.430743 0.934992 7 7 0 4.410508 6.014522 2.459430 8 7 0 4.980444 7.078956 3.073787 9 7 0 2.050519 7.512678 8.466842 10 7 0 -0.484154 9.387379 15.401915 11 6 0 4.610246 6.276181 1.179767 12 6 0 5.484040 7.909620 2.148429 13 6 0 4.949458 7.185155 4.522143 14 6 0 3.544682 6.939809 5.041684 15 6 0 2.434312 8.036707 4.932845 16 6 0 1.071790 7.565197 4.585912 17 6 0 0.122044 8.444052 4.215683 18 6 0 0.362437 9.864343 4.399307 19 6 0 1.650022 10.255200 4.347614 20 6 0 2.671523 9.404772 4.441684 21 6 0 3.085497 7.562561 6.293819 22 6 0 2.306308 6.890294 7.353248 23 6 0 1.026394 5.483214 8.854800 24 6 0 1.324880 6.728195 9.334690 25 6 0 0.937754 7.281968 10.646722 26 6 0 0.400380 6.469928 11.652739 27 6 0 0.030955 7.006651 12.875470 28 6 0 0.201121 8.375251 13.112432 29 6 0 0.743939 9.195424 12.117804 30 6 0 1.108024 8.648374 10.897413 31 6 0 -0.177907 8.935550 14.378856 32 1 0 4.264349 5.609169 0.403786 33 1 0 5.980233 8.834827 2.399902 34 1 0 0.846366 6.508837 4.649412 35 1 0 -0.458765 10.489132 4.744736 36 1 0 3.720700 8.340019 6.705878 37 1 0 0.459374 4.694680 9.327253 38 1 0 0.277557 5.404651 11.490589 39 1 0 -0.383065 6.371218 13.650040 40 1 0 0.876420 10.255195 12.304034 41 1 0 1.529328 9.276661 10.121836 42 1 0 5.323218 8.167810 4.797217 43 1 0 5.598908 6.417480 4.951384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186886 0.000000 3 F 5.976223 5.282533 0.000000 4 O 2.854096 4.945980 4.232362 0.000000 5 H 3.744409 5.132339 4.330617 0.977809 0.000000 6 N 7.610291 7.063198 4.029582 4.811317 4.098188 7 N 5.594303 6.051183 4.021111 2.741114 1.921186 8 N 5.649280 6.220508 2.980228 2.945630 2.502402 9 N 2.566571 5.585486 5.343836 4.209702 5.164949 10 N 9.358095 11.606388 12.257041 11.762684 12.730270 11 C 6.846086 6.571210 4.474834 4.009960 3.148696 12 C 6.916766 6.823832 3.006789 4.244660 3.749789 13 C 4.691885 6.152579 2.793242 2.416558 2.486747 14 C 3.363178 4.919029 2.995006 1.377024 1.906902 15 C 3.710362 3.695953 2.425912 2.486926 2.940157 16 C 3.594095 2.338214 3.601277 2.814989 3.169637 17 C 4.681123 1.341161 3.988828 4.145157 4.401932 18 C 5.583317 2.407081 3.564180 5.056472 5.353080 19 C 5.787590 3.575696 2.343607 4.861805 5.129464 20 C 5.116854 4.062777 1.351119 3.806197 4.069385 21 C 2.869497 4.858670 3.274265 2.401521 3.209158 22 C 1.742964 4.996461 4.690436 2.912734 3.870938 23 C 1.715139 5.974078 7.076098 4.522459 5.441033 24 C 2.543880 6.103743 6.663489 4.951392 5.917077 25 C 3.990660 7.098289 7.705517 6.407428 7.375277 26 C 4.709115 8.059094 9.050650 7.373491 8.331935 27 C 6.084175 9.113389 10.087312 8.707560 9.671479 28 C 6.769670 9.319639 9.961070 9.179271 10.147450 29 C 6.299603 8.512460 8.761842 8.431274 9.386572 30 C 4.982639 7.374509 7.552774 7.046337 8.000675 31 C 8.201105 10.566986 11.214917 10.607690 11.575566 32 H 7.357311 6.851195 5.439702 4.589390 3.644415 33 H 7.422558 7.292130 2.745965 4.936087 4.594107 34 H 3.026957 2.593214 4.474842 2.434875 2.788848 35 H 6.186116 2.682910 4.493112 6.019481 6.368926 36 H 3.735970 5.600759 3.074776 3.328689 4.060503 37 H 2.447357 6.567918 8.110736 5.294505 6.158323 38 H 4.436750 8.158555 9.399846 7.228362 8.158721 39 H 6.782928 9.924723 11.107574 9.500474 10.454160 40 H 7.123286 8.925340 8.891475 9.047895 9.983070 41 H 4.915621 6.880260 6.616050 6.597012 7.520510 42 H 5.281416 6.500103 2.262425 3.352329 3.520838 43 H 4.705991 6.982965 3.837472 2.603225 2.706322 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193104 6.625935 6.152854 0.000000 10 N 15.693240 14.242254 13.681132 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821929 15.424070 12 C 1.321297 2.200134 1.341604 7.202012 14.610202 13 C 3.610174 2.432207 1.452574 4.906299 12.358939 14 C 4.482947 2.876429 2.439957 3.780531 11.382290 15 C 4.941095 3.756643 3.294870 3.593194 10.951858 16 C 5.568366 4.251300 4.219067 4.002785 11.078233 17 C 6.191399 5.232396 5.174115 4.760128 11.242292 18 C 6.484468 5.913639 5.553501 4.992473 11.045433 19 C 5.723416 5.400822 4.775236 4.964863 11.291829 20 C 4.792399 4.295020 3.551292 4.490831 11.405493 21 C 5.790024 4.342190 3.767400 2.407426 9.951371 22 C 7.091818 5.398526 5.049790 1.301108 8.877114 23 C 9.195610 7.255017 7.183385 2.306094 7.771034 24 C 9.308321 7.569652 7.258449 1.376635 6.866956 25 C 10.636904 8.983217 8.586844 2.458322 5.391330 26 C 11.812976 10.040191 9.744039 3.736338 4.832209 27 C 13.047814 11.342782 10.980695 4.875521 3.509434 28 C 13.225629 11.695231 11.193601 5.074033 2.595330 29 C 12.193922 10.809535 10.208900 4.227092 3.511473 30 C 10.866860 9.436267 8.869488 2.843550 4.834429 31 C 14.585140 13.101857 12.564239 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575387 16.179216 33 H 2.148496 3.228266 2.129973 7.348367 14.530862 34 H 5.852492 4.212301 4.460743 4.126796 11.210379 35 H 7.532174 6.996755 6.633729 5.386079 10.714008 36 H 6.045078 4.890408 4.045902 2.564175 9.715905 37 H 10.054734 8.032461 8.076551 3.348605 7.733898 38 H 11.852895 9.950631 9.785857 4.090259 5.633898 39 H 13.957025 12.179298 11.879614 5.838733 3.489487 40 H 12.512883 11.286688 10.589097 4.860448 3.493012 41 H 10.091027 8.812219 8.149546 2.474324 5.652045 42 H 3.932233 3.306802 2.067198 4.960434 12.152059 43 H 4.154949 2.790072 2.084566 5.113606 12.451408 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615600 1.517732 0.000000 15 C 4.681851 4.131581 2.686964 1.564594 0.000000 16 C 5.077800 5.052514 3.896769 2.591146 1.482953 17 C 5.836129 5.771495 4.998266 3.828770 2.454961 18 C 6.425280 5.926062 5.313558 4.369466 2.813819 19 C 5.884792 5.003784 4.510201 3.881146 2.424730 20 C 4.918010 3.924889 3.181534 2.682993 1.472790 21 C 5.489367 4.801845 2.599158 1.471908 1.581489 22 C 6.617939 6.182810 3.884371 2.622852 2.681231 23 C 8.507580 8.410320 6.087607 4.796176 4.887157 24 C 8.803449 8.386699 6.042101 4.837583 4.724329 25 C 10.204020 9.658346 7.322131 6.191090 5.954638 26 C 11.289094 10.874199 8.488289 7.335767 7.193654 27 C 12.581453 12.067349 9.695443 8.585975 8.361964 28 C 12.893214 12.179303 9.887169 8.853072 8.485718 29 C 11.962899 11.113518 8.911882 7.937471 7.471521 30 C 10.598372 9.810198 7.585624 6.568566 6.140786 31 C 14.290367 13.516417 11.247602 10.248094 9.841684 32 H 1.080138 3.134247 4.462508 4.878383 5.454755 33 H 3.148375 1.079562 2.878858 4.062267 4.430164 34 H 5.124388 5.452076 4.160404 2.760530 2.221777 35 H 7.493519 6.979371 6.341505 5.358494 3.797323 36 H 5.965620 4.905605 2.759032 2.181998 2.211434 37 H 9.279677 9.333735 7.032240 5.738104 5.863476 38 H 11.218057 10.984457 8.576485 7.390480 7.388053 39 H 13.433163 13.002948 10.602678 9.479150 9.311335 40 H 12.390453 11.395973 9.304441 8.417431 7.853862 41 H 9.922475 9.004652 6.886817 5.943944 5.411295 42 H 4.143975 2.666197 1.086726 2.175073 2.895058 43 H 3.901603 3.177457 1.093325 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761748 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640449 3.725282 4.037627 3.619200 2.644905 22 C 3.104461 4.126679 4.620537 4.559292 3.864348 23 C 4.749750 5.577259 6.283833 6.593595 6.128676 24 C 4.828615 5.531293 5.926189 6.116895 5.737510 25 C 6.068905 6.585900 6.784529 7.001871 6.783417 26 C 7.182649 7.699638 8.008480 8.321943 8.109914 27 C 8.373297 8.778743 8.951068 9.268160 9.157092 28 C 8.609054 8.897366 8.840925 9.080504 9.074397 29 C 7.713270 7.962087 7.756816 7.894300 7.917211 30 C 6.403877 6.757175 6.652808 6.765761 6.685290 31 C 9.967014 10.179470 10.037232 10.281470 10.348276 32 H 5.613257 6.302842 7.021084 6.631297 5.766136 33 H 5.521179 6.145579 6.051211 4.955983 3.929538 34 H 1.082010 2.111355 3.399436 3.843460 3.429401 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480134 4.377467 4.349915 3.676553 2.713125 37 H 5.576310 6.348206 7.142791 7.558692 7.137742 38 H 7.278278 7.885835 8.377490 8.742630 8.450983 39 H 9.257462 9.672583 9.916337 10.283671 10.164978 40 H 8.175798 8.322905 7.931056 7.993940 8.109388 41 H 5.812478 6.128321 5.869782 5.857793 5.795269 42 H 4.299121 5.240869 5.257937 4.248731 2.947536 43 H 4.684615 5.885940 6.293352 5.539525 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092760 4.721747 3.032154 2.508934 1.400089 27 C 7.277183 5.973752 4.413337 3.780067 2.421860 28 C 7.448059 6.309130 5.212714 4.271647 2.796002 29 C 6.485980 5.518661 4.950503 3.764364 2.421356 30 C 5.126643 4.133744 3.767913 2.485200 1.399609 31 C 8.826252 7.727455 6.624512 5.707398 4.231768 32 H 6.316480 7.332819 9.050960 9.468566 10.898726 33 H 5.016049 6.466419 8.799975 8.614029 9.790200 34 H 2.971214 3.096396 4.332390 4.714755 6.047628 35 H 4.850388 5.234653 6.645114 6.196266 6.860729 36 H 1.085227 2.126333 4.476437 3.904943 4.939080 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288682 4.841545 2.741224 2.737984 2.161548 39 H 8.219745 6.866714 5.076361 4.654756 3.404988 40 H 6.946437 6.154464 5.889950 4.632262 3.404487 41 H 4.473647 3.736780 4.030951 2.675085 2.145756 42 H 2.759265 4.155369 6.491051 6.216741 7.364355 43 H 3.070924 4.102891 6.084192 6.130027 7.410167 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925188 13.244527 13.626105 12.746480 11.371692 33 H 11.060854 12.184977 12.180626 11.044747 9.796983 34 H 7.017621 8.281349 8.690371 7.937576 6.609357 35 H 8.038198 8.858687 8.655765 7.581709 6.610495 36 H 6.244453 7.311358 7.309761 6.235524 4.948749 37 H 2.926238 4.256595 5.285913 5.303286 4.303236 38 H 1.084525 2.131928 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609025 9.726999 9.768404 8.695791 7.430423 43 H 8.481485 9.702596 9.978561 9.090945 7.778187 31 32 33 34 35 31 C 0.000000 32 H 15.036657 0.000000 33 H 13.469528 4.163366 0.000000 34 H 10.079690 5.524252 6.068535 0.000000 35 H 9.762620 8.060130 7.049515 4.189893 0.000000 36 H 8.627188 6.889809 4.887920 3.980462 5.092415 37 H 6.626447 9.743839 9.777980 5.032208 7.444334 38 H 4.584407 11.783613 11.266198 6.953019 8.479425 39 H 2.673774 14.058536 13.157756 9.085248 9.811594 40 H 2.675435 13.216639 11.232016 8.522285 7.679872 41 H 4.599264 10.741105 8.923790 6.170471 5.859676 42 H 11.075180 5.193274 2.573655 4.776636 6.230780 43 H 11.339731 4.807813 3.535398 4.763002 7.301812 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585216 2.284105 0.000000 39 H 8.302918 4.712427 2.456400 0.000000 40 H 6.564844 6.320955 4.954605 4.299223 0.000000 41 H 4.165114 4.771866 4.293353 4.954500 2.479074 42 H 2.498141 7.499389 8.825813 10.684656 8.971259 43 H 3.209684 6.966425 8.491396 10.557118 9.544183 41 42 43 41 H 0.000000 42 H 6.631343 0.000000 43 H 7.174257 1.778603 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): 0.3240878 0.0641934 0.0618321 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 2862.2135635843 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 = 2862.1794713593 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-67601.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= -0.000029 0.000015 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1522. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2629 645. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2486 1734. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 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 0.000001248 -0.000000229 0.000000117 2 9 -0.000000225 -0.000001784 0.000000032 3 9 -0.000001151 0.000000756 -0.000000078 4 8 0.000000931 0.000000431 0.000000063 5 1 0.000001105 0.000000462 0.000000054 6 7 0.000000004 0.000001331 -0.000000046 7 7 0.000000815 0.000000995 0.000000071 8 7 0.000000210 0.000001240 -0.000000026 9 7 -0.000000020 0.000000048 -0.000000030 10 7 -0.000000823 -0.000001048 -0.000000071 11 6 0.000000602 0.000001055 -0.000000013 12 6 -0.000000266 0.000001573 -0.000000016 13 6 0.000000173 0.000001353 -0.000000012 14 6 0.000000321 0.000000642 -0.000000017 15 6 -0.000000262 0.000000126 0.000000027 16 6 0.000000011 -0.000000673 -0.000000006 17 6 -0.000000560 -0.000001082 -0.000000031 18 6 -0.000001191 -0.000001051 -0.000000049 19 6 -0.000001390 -0.000000390 -0.000000103 20 6 -0.000000921 0.000000215 -0.000000097 21 6 0.000000093 0.000000409 -0.000000039 22 6 0.000000326 0.000000094 0.000000014 23 6 0.000001107 -0.000000553 0.000000135 24 6 0.000000466 -0.000000340 0.000000021 25 6 0.000000204 -0.000000506 0.000000030 26 6 0.000000589 -0.000000731 0.000000070 27 6 0.000000359 -0.000000952 0.000000011 28 6 -0.000000328 -0.000000778 -0.000000028 29 6 -0.000000730 -0.000000506 -0.000000098 30 6 -0.000000454 -0.000000366 -0.000000019 31 6 -0.000000630 -0.000000867 0.000000081 32 1 0.000000942 0.000000835 0.000000058 33 1 -0.000000693 0.000001795 -0.000000100 34 1 0.000000519 -0.000000790 0.000000084 35 1 -0.000001511 -0.000001429 -0.000000075 36 1 -0.000000359 0.000000751 -0.000000043 37 1 0.000001521 -0.000000775 0.000000122 38 1 0.000001160 -0.000000781 0.000000104 39 1 0.000000689 -0.000001051 0.000000078 40 1 -0.000001299 -0.000000442 -0.000000080 41 1 -0.000000827 -0.000000205 -0.000000042 42 1 -0.000000299 0.000001524 -0.000000067 43 1 0.000000545 0.000001695 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001795 RMS 0.000000701 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 0.000000024 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= -2.32D-11 DEPred=-2.03D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 8.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.29560044D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487817D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 0.00000 0.00000 3.29373 R2 3.24114 0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 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2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 -0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 -0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86620 -0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 -0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 -0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 0.00000 0.00000 -0.00000 -0.00000 2.15754 A11 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 -0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 -0.00000 0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90441 0.00000 0.00000 -0.00000 -0.00000 1.90440 A18 1.95828 0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 -0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 -0.00000 0.00000 0.00000 0.00000 2.01215 A23 2.00480 -0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11732 0.00000 0.00000 0.00000 0.00000 2.11732 A25 2.10779 0.00000 0.00000 -0.00000 -0.00000 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3.13519 -0.00000 0.00000 0.00000 0.00000 3.13519 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 0.00000 0.00000 0.00000 0.00000 3.12397 D100 -0.01126 0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.026297D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675986 5.266848 7.282244 2 9 0 -1.112115 8.030610 3.892253 3 9 0 3.895918 9.710002 3.958758 4 8 0 3.114759 5.646231 4.846704 5 1 0 3.306554 5.419896 3.914987 6 7 0 5.274079 7.430747 0.934981 7 7 0 4.410508 6.014517 2.459424 8 7 0 4.980440 7.078955 3.073778 9 7 0 2.050525 7.512675 8.466841 10 7 0 -0.484186 9.387392 15.401896 11 6 0 4.610235 6.276179 1.179760 12 6 0 5.484023 7.909624 2.148417 13 6 0 4.949460 7.185153 4.522134 14 6 0 3.544687 6.939807 5.041681 15 6 0 2.434317 8.036708 4.932852 16 6 0 1.071792 7.565200 4.585928 17 6 0 0.122045 8.444056 4.215707 18 6 0 0.362442 9.864347 4.399331 19 6 0 1.650026 10.255204 4.347630 20 6 0 2.671527 9.404774 4.441694 21 6 0 3.085510 7.562556 6.293821 22 6 0 2.306324 6.890288 7.353251 23 6 0 1.026420 5.483202 8.854807 24 6 0 1.324891 6.728190 9.334691 25 6 0 0.937756 7.281966 10.646719 26 6 0 0.400368 6.469931 11.652732 27 6 0 0.030934 7.006658 12.875459 28 6 0 0.201105 8.375257 13.112421 29 6 0 0.743938 9.195425 12.117797 30 6 0 1.108032 8.648372 10.897410 31 6 0 -0.177931 8.935560 14.378841 32 1 0 4.264338 5.609164 0.403780 33 1 0 5.980210 8.834835 2.399887 34 1 0 0.846368 6.508840 4.649431 35 1 0 -0.458758 10.489137 4.744765 36 1 0 3.720717 8.340012 6.705879 37 1 0 0.459408 4.694666 9.327262 38 1 0 0.277538 5.404654 11.490582 39 1 0 -0.383098 6.371227 13.650025 40 1 0 0.876423 10.255196 12.304027 41 1 0 1.529346 9.276655 10.121836 42 1 0 5.323224 8.167807 4.797208 43 1 0 5.598911 6.417476 4.951370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186900 0.000000 3 F 5.976226 5.282535 0.000000 4 O 2.854094 4.945979 4.232362 0.000000 5 H 3.744409 5.132347 4.330621 0.977809 0.000000 6 N 7.610287 7.063198 4.029585 4.811313 4.098183 7 N 5.594302 6.051199 4.021121 2.741114 1.921185 8 N 5.649277 6.220513 2.980233 2.945629 2.502399 9 N 2.566571 5.585464 5.343832 4.209703 5.164950 10 N 9.358096 11.606336 12.257031 11.762685 12.730272 11 C 6.846085 6.571221 4.474843 4.009958 3.148694 12 C 6.916761 6.823829 3.006788 4.244657 3.749784 13 C 4.691880 6.152580 2.793243 2.416558 2.486744 14 C 3.363177 4.919029 2.995006 1.377024 1.906903 15 C 3.710368 3.695953 2.425912 2.486927 2.940162 16 C 3.594105 2.338214 3.601278 2.814989 3.169646 17 C 4.681136 1.341161 3.988829 4.145156 4.401940 18 C 5.583331 2.407081 3.564180 5.056471 5.353087 19 C 5.787601 3.575697 2.343607 4.861805 5.129471 20 C 5.116860 4.062777 1.351119 3.806197 4.069390 21 C 2.869497 4.858669 3.274264 2.401521 3.209159 22 C 1.742964 4.996456 4.690435 2.912734 3.870940 23 C 1.715138 5.974074 7.076097 4.522458 5.441033 24 C 2.543880 6.103723 6.663486 4.951393 5.917078 25 C 3.990660 7.098257 7.705511 6.407428 7.375278 26 C 4.709116 8.059054 9.050644 7.373494 8.331938 27 C 6.084175 9.113344 10.087306 8.707562 9.671482 28 C 6.769670 9.319594 9.961061 9.179272 10.147451 29 C 6.299603 8.512421 8.761831 8.431273 9.386571 30 C 4.982640 7.374477 7.552765 7.046336 8.000674 31 C 8.201106 10.566937 11.214907 10.607692 11.575568 32 H 7.357311 6.851212 5.439712 4.589388 3.644414 33 H 7.422552 7.292120 2.745955 4.936083 4.594102 34 H 3.026965 2.593214 4.474843 2.434874 2.788857 35 H 6.186132 2.682909 4.493112 6.019481 6.368933 36 H 3.735968 5.600758 3.074776 3.328689 4.060503 37 H 2.447357 6.567918 8.110736 5.294504 6.158322 38 H 4.436750 8.158516 9.399844 7.228367 8.158726 39 H 6.782928 9.924673 11.107567 9.500478 10.454163 40 H 7.123287 8.925302 8.891463 9.047893 9.983068 41 H 4.915622 6.880236 6.616040 6.597009 7.520508 42 H 5.281412 6.500104 2.262425 3.352329 3.520836 43 H 4.705981 6.982966 3.837473 2.603226 2.706318 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193102 6.625938 6.152856 0.000000 10 N 15.693237 14.242258 13.681137 7.618025 0.000000 11 C 1.354117 1.321324 2.090169 7.821930 15.424070 12 C 1.321297 2.200134 1.341604 7.202011 14.610203 13 C 3.610174 2.432207 1.452574 4.906303 12.358948 14 C 4.482945 2.876432 2.439957 3.780531 11.382291 15 C 4.941094 3.756653 3.294873 3.593186 10.951844 16 C 5.568366 4.251313 4.219071 4.002769 11.078204 17 C 6.191398 5.232410 5.174119 4.760110 11.242251 18 C 6.484467 5.913652 5.553504 4.992457 11.045393 19 C 5.723416 5.400834 4.775239 4.964853 11.291800 20 C 4.792399 4.295032 3.551297 4.490823 11.405475 21 C 5.790023 4.342194 3.767400 2.407426 9.951371 22 C 7.091816 5.398529 5.049790 1.301108 8.877114 23 C 9.195606 7.255018 7.183383 2.306093 7.771036 24 C 9.308318 7.569654 7.258450 1.376635 6.866957 25 C 10.636901 8.983220 8.586847 2.458322 5.391331 26 C 11.812976 10.040196 9.744045 3.736339 4.832209 27 C 13.047813 11.342787 10.980701 4.875522 3.509434 28 C 13.225626 11.695235 11.193605 5.074033 2.595330 29 C 12.193918 10.809537 10.208902 4.227091 3.511473 30 C 10.866855 9.436268 8.869489 2.843548 4.834429 31 C 14.585137 13.101861 12.564243 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575388 16.179215 33 H 2.148496 3.228266 2.129973 7.348365 14.530863 34 H 5.852493 4.212314 4.460747 4.126779 11.210350 35 H 7.532172 6.996768 6.633733 5.386064 10.713960 36 H 6.045077 4.890411 4.045902 2.564179 9.715911 37 H 10.054729 8.032460 8.076548 3.348605 7.733901 38 H 11.852897 9.950638 9.785865 4.090262 5.633898 39 H 13.957025 12.179304 11.879622 5.838734 3.489487 40 H 12.512877 11.286688 10.589096 4.860446 3.493012 41 H 10.091020 8.812219 8.149543 2.474321 5.652045 42 H 3.932234 3.306802 2.067198 4.960440 12.152070 43 H 4.154951 2.790067 2.084566 5.113613 12.451424 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480340 2.538729 0.000000 14 C 4.060817 3.615597 1.517732 0.000000 15 C 4.681857 4.131578 2.686965 1.564595 0.000000 16 C 5.077808 5.052511 3.896770 2.591146 1.482953 17 C 5.836139 5.771491 4.998267 3.828769 2.454961 18 C 6.425289 5.926057 5.313558 4.369466 2.813819 19 C 5.884801 5.003780 4.510203 3.881147 2.424731 20 C 4.918019 3.924885 3.181536 2.682993 1.472789 21 C 5.489369 4.801843 2.599157 1.471908 1.581489 22 C 6.617940 6.182808 3.884371 2.622852 2.681230 23 C 8.507579 8.410316 6.087605 4.796175 4.887156 24 C 8.803448 8.386698 6.042104 4.837583 4.724323 25 C 10.204020 9.658345 7.322137 6.191091 5.954629 26 C 11.289095 10.874202 8.488298 7.335770 7.193644 27 C 12.581454 12.067351 9.695453 8.585977 8.361953 28 C 12.893213 12.179303 9.887176 8.853073 8.485705 29 C 11.962897 11.113516 8.911886 7.937470 7.471508 30 C 10.598370 9.810195 7.585627 6.568565 6.140775 31 C 14.290367 13.516417 11.247610 10.248095 9.841670 32 H 1.080138 3.134247 4.462507 4.878385 5.454764 33 H 3.148375 1.079563 2.878859 4.062263 4.430155 34 H 5.124397 5.452074 4.160405 2.760529 2.221777 35 H 7.493528 6.979366 6.341506 5.358495 3.797324 36 H 5.965622 4.905603 2.759031 2.181998 2.211434 37 H 9.279674 9.333731 7.032237 5.738102 5.863477 38 H 11.218060 10.984462 8.576497 7.390486 7.388046 39 H 13.433165 13.002952 10.602690 9.479154 9.311324 40 H 12.390450 11.395969 9.304443 8.417428 7.853849 41 H 9.922472 9.004646 6.886815 5.943940 5.411284 42 H 4.143976 2.666197 1.086726 2.175073 2.895059 43 H 3.901601 3.177460 1.093325 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373265 1.346594 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640448 3.725282 4.037628 3.619203 2.644906 22 C 3.104457 4.126676 4.620536 4.559292 3.864347 23 C 4.749747 5.577257 6.283834 6.593598 6.128676 24 C 4.828602 5.531277 5.926177 6.116888 5.737504 25 C 6.068885 6.585874 6.784507 7.001856 6.783407 26 C 7.182627 7.699608 8.008453 8.321926 8.109904 27 C 8.373271 8.778708 8.951035 9.268138 9.157079 28 C 8.609028 8.897331 8.840891 9.080481 9.074381 29 C 7.713246 7.962056 7.756785 7.894278 7.917196 30 C 6.403856 6.757149 6.652784 6.765744 6.685278 31 C 9.966987 10.179432 10.037194 10.281443 10.348259 32 H 5.613270 6.302857 7.021098 6.631310 5.766147 33 H 5.521170 6.145568 6.051198 4.955970 3.929528 34 H 1.082010 2.111355 3.399436 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480133 4.377468 4.349917 3.676556 2.713126 37 H 5.576310 6.348208 7.142795 7.558697 7.137743 38 H 7.278258 7.885806 8.377464 8.742615 8.450974 39 H 9.257436 9.672545 9.916302 10.283648 10.164964 40 H 8.175775 8.322874 7.931025 7.993917 8.109371 41 H 5.812461 6.128301 5.869762 5.857779 5.795257 42 H 4.299121 5.240869 5.257938 4.248732 2.947537 43 H 4.684616 5.885940 6.293352 5.539526 4.213467 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540543 1.475791 0.000000 26 C 6.092762 4.721748 3.032154 2.508935 1.400089 27 C 7.277185 5.973753 4.413338 3.780067 2.421860 28 C 7.448059 6.309130 5.212715 4.271647 2.796002 29 C 6.485979 5.518660 4.950505 3.764364 2.421356 30 C 5.126641 4.133742 3.767915 2.485200 1.399609 31 C 8.826253 7.727456 6.624513 5.707399 4.231769 32 H 6.316483 7.332820 9.050959 9.468566 10.898726 33 H 5.016044 6.466414 8.799970 8.614027 9.790198 34 H 2.971211 3.096389 4.332383 4.714739 6.047606 35 H 4.850391 5.234653 6.645117 6.196253 6.860704 36 H 1.085227 2.126334 4.476437 3.904946 4.939084 37 H 4.931833 3.482611 1.080050 2.210054 2.943451 38 H 6.288686 4.841548 2.741223 2.737985 2.161548 39 H 8.219747 6.866715 5.076361 4.654756 3.404989 40 H 6.946435 6.154462 5.889952 4.632262 3.404487 41 H 4.473643 3.736777 4.030953 2.675084 2.145756 42 H 2.759265 4.155369 6.491051 6.216745 7.364362 43 H 3.070922 4.102890 6.084189 6.130032 7.410176 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925188 13.244527 13.626104 12.746478 11.371690 33 H 11.060856 12.184980 12.180626 11.044743 9.796978 34 H 7.017596 8.281322 8.690344 7.937552 6.609335 35 H 8.038166 8.858648 8.655725 7.581674 6.610468 36 H 6.244459 7.311365 7.309767 6.235527 4.948752 37 H 2.926236 4.256594 5.285915 5.303289 4.303239 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609036 9.727011 9.768413 8.695797 7.430427 43 H 8.481500 9.702612 9.978575 9.090954 7.778193 31 32 33 34 35 31 C 0.000000 32 H 15.036655 0.000000 33 H 13.469528 4.163366 0.000000 34 H 10.079662 5.524264 6.068529 0.000000 35 H 9.762576 8.060144 7.049502 4.189893 0.000000 36 H 8.627194 6.889812 4.887916 3.980459 5.092418 37 H 6.626449 9.743837 9.777975 5.032204 7.444341 38 H 4.584407 11.783615 11.266203 6.952995 8.479395 39 H 2.673774 14.058535 13.157760 9.085220 9.811552 40 H 2.675435 13.216636 11.232010 8.522261 7.679836 41 H 4.599264 10.741103 8.923782 6.170452 5.859656 42 H 11.075190 5.193275 2.573656 4.776636 6.230781 43 H 11.339746 4.807810 3.535404 4.763002 7.301812 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585225 2.284099 0.000000 39 H 8.302925 4.712425 2.456400 0.000000 40 H 6.564846 6.320959 4.954605 4.299222 0.000000 41 H 4.165113 4.771870 4.293353 4.954500 2.479074 42 H 2.498141 7.499387 8.825826 10.684670 8.971263 43 H 3.209682 6.966420 8.491413 10.557138 9.544189 41 42 43 41 H 0.000000 42 H 6.631343 0.000000 43 H 7.174258 1.778603 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): 0.3240882 0.0641935 0.0618321 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 2862.2138740056 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 = 2862.1797817805 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000022 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1017. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1867 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1947 1826. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001185 -0.000000048 0.000000015 2 9 -0.000000348 -0.000001800 -0.000000050 3 9 -0.000001130 0.000000748 -0.000000052 4 8 0.000001018 0.000000307 0.000000097 5 1 0.000001032 0.000000539 0.000000031 6 7 0.000000158 0.000001140 0.000000241 7 7 0.000000513 0.000000874 0.000000095 8 7 0.000000210 0.000001275 -0.000000065 9 7 0.000000215 -0.000000014 0.000000006 10 7 -0.000000792 -0.000001074 -0.000000001 11 6 0.000000678 0.000001307 -0.000000200 12 6 -0.000000218 0.000001692 -0.000000348 13 6 0.000000231 0.000001322 0.000000128 14 6 0.000000338 0.000000657 0.000000064 15 6 -0.000000535 0.000000079 0.000000105 16 6 0.000000145 -0.000000688 0.000000038 17 6 -0.000000269 -0.000001209 0.000000016 18 6 -0.000001334 -0.000000945 -0.000000101 19 6 -0.000001390 -0.000000465 -0.000000079 20 6 -0.000000807 0.000000099 -0.000000094 21 6 -0.000000026 0.000000568 -0.000000105 22 6 0.000000334 0.000000038 -0.000000063 23 6 0.000000948 -0.000000582 0.000000198 24 6 0.000000484 -0.000000368 0.000000066 25 6 0.000000168 -0.000000560 0.000000018 26 6 0.000000627 -0.000000771 0.000000134 27 6 0.000000404 -0.000001083 -0.000000009 28 6 -0.000000323 -0.000000738 0.000000046 29 6 -0.000000715 -0.000000475 -0.000000203 30 6 -0.000000542 -0.000000233 -0.000000004 31 6 -0.000000611 -0.000000848 -0.000000054 32 1 0.000000950 0.000000840 0.000000151 33 1 -0.000000701 0.000001712 -0.000000087 34 1 0.000000540 -0.000000634 0.000000066 35 1 -0.000001510 -0.000001420 -0.000000082 36 1 -0.000000399 0.000000713 -0.000000062 37 1 0.000001500 -0.000000751 0.000000111 38 1 0.000001199 -0.000000754 0.000000127 39 1 0.000000756 -0.000001062 0.000000090 40 1 -0.000001328 -0.000000449 -0.000000098 41 1 -0.000000896 -0.000000205 -0.000000020 42 1 -0.000000318 0.000001538 -0.000000091 43 1 0.000000559 0.000001729 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001800 RMS 0.000000704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000086 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= 3.41D-11 DEPred=-7.03D-12 R=-4.85D+00 Trust test=-4.85D+00 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.75997102D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005073 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55324 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 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2.58372 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 0.00000 0.00000 0.00000 0.00000 2.64334 R44 2.71321 0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 0.00000 0.00000 0.00000 0.00000 1.55292 A2 1.86620 -0.00000 0.00000 -0.00000 -0.00000 1.86619 A3 1.79354 0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 -0.00000 0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 -0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12358 A12 1.92772 -0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 -0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 -0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90440 -0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 -0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11732 0.00000 0.00000 -0.00000 -0.00000 2.11732 A25 2.10779 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3.13519 0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12397 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 0.00000 -0.00000 -0.00000 -0.01127 D101 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-6.055138D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675896 5.266883 7.282219 2 9 0 -1.112106 8.030592 3.892142 3 9 0 3.895918 9.709998 3.958755 4 8 0 3.114749 5.646233 4.846714 5 1 0 3.306539 5.419904 3.914995 6 7 0 5.274142 7.430737 0.935015 7 7 0 4.410505 6.014531 2.459442 8 7 0 4.980449 7.078957 3.073806 9 7 0 2.050500 7.512684 8.466843 10 7 0 -0.484087 9.387354 15.401956 11 6 0 4.610266 6.276186 1.179782 12 6 0 5.484070 7.909613 2.148453 13 6 0 4.949450 7.185157 4.522161 14 6 0 3.544671 6.939812 5.041690 15 6 0 2.434300 8.036710 4.932835 16 6 0 1.071784 7.565195 4.585881 17 6 0 0.122044 8.444045 4.215628 18 6 0 0.362430 9.864338 4.399247 19 6 0 1.650015 10.255195 4.347574 20 6 0 2.671518 9.404771 4.441668 21 6 0 3.085470 7.562569 6.293816 22 6 0 2.306274 6.890306 7.353242 23 6 0 1.026346 5.483232 8.854791 24 6 0 1.324855 6.728205 9.334689 25 6 0 0.937747 7.281971 10.646728 26 6 0 0.400408 6.469922 11.652756 27 6 0 0.031001 7.006637 12.875496 28 6 0 0.201152 8.375240 13.112456 29 6 0 0.743937 9.195423 12.117817 30 6 0 1.108003 8.648380 10.897417 31 6 0 -0.177856 8.935532 14.378889 32 1 0 4.264369 5.609177 0.403796 33 1 0 5.980274 8.834813 2.399932 34 1 0 0.846361 6.508835 4.649384 35 1 0 -0.458778 10.489127 4.744659 36 1 0 3.720670 8.340028 6.705880 37 1 0 0.459316 4.694705 9.327240 38 1 0 0.277599 5.404642 11.490607 39 1 0 -0.382991 6.371196 13.650074 40 1 0 0.876405 10.255195 12.304046 41 1 0 1.529282 9.276674 10.121832 42 1 0 5.323209 8.167813 4.797237 43 1 0 5.598896 6.417482 4.951410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186874 0.000000 3 F 5.976218 5.282532 0.000000 4 O 2.854101 4.945976 4.232361 0.000000 5 H 3.744411 5.132313 4.330611 0.977809 0.000000 6 N 7.610299 7.063186 4.029583 4.811323 4.098194 7 N 5.594305 6.051146 4.021096 2.741112 1.921186 8 N 5.649286 6.220492 2.980222 2.945631 2.502405 9 N 2.566571 5.585534 5.343838 4.209703 5.164948 10 N 9.358094 11.606507 12.257054 11.762683 12.730270 11 C 6.846091 6.571178 4.474824 4.009963 3.148700 12 C 6.916775 6.823828 3.006794 4.244666 3.749795 13 C 4.691893 6.152573 2.793238 2.416558 2.486751 14 C 3.363181 4.919027 2.995004 1.377024 1.906901 15 C 3.710354 3.695953 2.425912 2.486927 2.940149 16 C 3.594083 2.338214 3.601276 2.814987 3.169620 17 C 4.681111 1.341161 3.988827 4.145154 4.401911 18 C 5.583307 2.407081 3.564181 5.056470 5.353062 19 C 5.787579 3.575695 2.343608 4.861802 5.129448 20 C 5.116846 4.062777 1.351119 3.806196 4.069374 21 C 2.869497 4.858675 3.274261 2.401521 3.209155 22 C 1.742964 4.996478 4.690434 2.912736 3.870938 23 C 1.715139 5.974102 7.076097 4.522463 5.441036 24 C 2.543879 6.103794 6.663491 4.951393 5.917077 25 C 3.990659 7.098363 7.705522 6.407428 7.375277 26 C 4.709115 8.059188 9.050653 7.373487 8.331932 27 C 6.084173 9.113496 10.087319 8.707556 9.671477 28 C 6.769668 9.319743 9.961079 9.179270 10.147450 29 C 6.299601 8.512546 8.761852 8.431277 9.386574 30 C 4.982638 7.374580 7.552783 7.046341 8.000678 31 C 8.201103 10.567099 11.214928 10.607690 11.575566 32 H 7.357314 6.851153 5.439689 4.589392 3.644417 33 H 7.422569 7.292141 2.745982 4.936094 4.594113 34 H 3.026945 2.593213 4.474842 2.434873 2.788831 35 H 6.186104 2.682912 4.493113 6.019479 6.368908 36 H 3.735972 5.600767 3.074772 3.328688 4.060501 37 H 2.447358 6.567937 8.110735 5.294510 6.158327 38 H 4.436749 8.158649 9.399846 7.228354 8.158714 39 H 6.782927 9.924839 11.107579 9.500468 10.454155 40 H 7.123285 8.925422 8.891488 9.047901 9.983074 41 H 4.915620 6.880312 6.616060 6.597020 7.520516 42 H 5.281423 6.500101 2.262421 3.352329 3.520840 43 H 4.706005 6.982959 3.837467 2.603224 2.706329 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193108 6.625930 6.152851 0.000000 10 N 15.693245 14.242248 13.681123 7.618025 0.000000 11 C 1.354116 1.321324 2.090168 7.821930 15.424073 12 C 1.321297 2.200134 1.341604 7.202014 14.610200 13 C 3.610174 2.432208 1.452575 4.906292 12.358921 14 C 4.482952 2.876424 2.439957 3.780530 11.382287 15 C 4.941101 3.756630 3.294868 3.593204 10.951882 16 C 5.568367 4.251277 4.219059 4.002812 11.078288 17 C 6.191392 5.232363 5.174102 4.760169 11.242382 18 C 6.484461 5.913609 5.553489 4.992513 11.045529 19 C 5.723410 5.400794 4.775224 4.964889 11.291895 20 C 4.792399 4.295000 3.551285 4.490845 11.405527 21 C 5.790028 4.342184 3.767399 2.407425 9.951371 22 C 7.091823 5.398523 5.049790 1.301108 8.877114 23 C 9.195619 7.255019 7.183388 2.306094 7.771032 24 C 9.308326 7.569649 7.258447 1.376635 6.866955 25 C 10.636909 8.983213 8.586840 2.458322 5.391330 26 C 11.812977 10.040183 9.744028 3.736335 4.832209 27 C 13.047815 11.342774 10.980683 4.875519 3.509434 28 C 13.225634 11.695226 11.193593 5.074033 2.595330 29 C 12.193931 10.809533 10.208898 4.227094 3.511474 30 C 10.866869 9.436266 8.869489 2.843554 4.834428 31 C 14.585144 13.101851 12.564230 6.476291 1.159563 32 H 2.149398 2.100321 3.130810 8.575388 16.179222 33 H 2.148496 3.228266 2.129973 7.348371 14.530860 34 H 5.852495 4.212281 4.460737 4.126821 11.210430 35 H 7.532166 6.996724 6.633718 5.386125 10.714127 36 H 6.045078 4.890403 4.045900 2.564167 9.715894 37 H 10.054744 8.032465 8.076555 3.348606 7.733895 38 H 11.852891 9.950619 9.785841 4.090253 5.633898 39 H 13.957024 12.179288 11.879599 5.838729 3.489486 40 H 12.512894 11.286687 10.589098 4.860452 3.493012 41 H 10.091040 8.812222 8.149552 2.474332 5.652044 42 H 3.932232 3.306801 2.067198 4.960426 12.152038 43 H 4.154946 2.790080 2.084568 5.113594 12.451374 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615605 1.517732 0.000000 15 C 4.681846 4.131590 2.686964 1.564595 0.000000 16 C 5.077785 5.052518 3.896766 2.591145 1.482953 17 C 5.836104 5.771495 4.998261 3.828769 2.454961 18 C 6.425255 5.926063 5.313556 4.369467 2.813820 19 C 5.884769 5.003785 4.510198 3.881144 2.424729 20 C 4.917997 3.924893 3.181532 2.682992 1.472790 21 C 5.489365 4.801849 2.599158 1.471908 1.581487 22 C 6.617940 6.182815 3.884371 2.622852 2.681232 23 C 8.507586 8.410327 6.087608 4.796178 4.887159 24 C 8.803451 8.386702 6.042095 4.837582 4.724338 25 C 10.204022 9.658347 7.322121 6.191089 5.954652 26 C 11.289093 10.874194 8.488270 7.335761 7.193669 27 C 12.581453 12.067343 9.695422 8.585969 8.361983 28 C 12.893216 12.179301 9.887153 8.853069 8.485738 29 C 11.962903 11.113523 8.911874 7.937472 7.471540 30 C 10.598377 9.810205 7.585620 6.568569 6.140802 31 C 14.290369 13.516415 11.247584 10.248092 9.841706 32 H 1.080138 3.134247 4.462508 4.878382 5.454746 33 H 3.148374 1.079562 2.878857 4.062275 4.430180 34 H 5.124378 5.452081 4.160402 2.760529 2.221777 35 H 7.493493 6.979372 6.341503 5.358495 3.797323 36 H 5.965617 4.905607 2.759031 2.181997 2.211434 37 H 9.279684 9.333744 7.032243 5.738106 5.863476 38 H 11.218053 10.984446 8.576460 7.390470 7.388066 39 H 13.433162 13.002939 10.602653 9.479142 9.311354 40 H 12.390459 11.395981 9.304437 8.417436 7.853882 41 H 9.922482 9.004664 6.886821 5.943952 5.411309 42 H 4.143974 2.666196 1.086726 2.175073 2.895060 43 H 3.901607 3.177453 1.093324 2.121513 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761746 2.373262 1.346594 0.000000 20 C 2.442127 2.733845 2.354758 1.332494 0.000000 21 C 2.640450 3.725286 4.037632 3.619202 2.644904 22 C 3.104469 4.126693 4.620550 4.559298 3.864351 23 C 4.749761 5.577276 6.283848 6.593603 6.128680 24 C 4.828641 5.531333 5.926228 6.116919 5.737522 25 C 6.068942 6.585958 6.784588 7.001909 6.783437 26 C 7.182694 7.699709 8.008551 8.321988 8.109937 27 C 8.373347 8.778824 8.951150 9.268214 9.157119 28 C 8.609103 8.897446 8.841008 9.080561 9.074426 29 C 7.713312 7.962155 7.756888 7.894350 7.917238 30 C 6.403913 6.757232 6.652868 6.765802 6.685313 31 C 9.967067 10.179557 10.037322 10.281531 10.348308 32 H 5.613237 6.302808 7.021050 6.631268 5.766118 33 H 5.521193 6.145593 6.051227 4.956000 3.929555 34 H 1.082010 2.111354 3.399435 3.843457 3.429401 35 H 3.304121 2.190797 1.088143 2.158567 3.326618 36 H 3.480137 4.377475 4.349925 3.676558 2.713127 37 H 5.576318 6.348219 7.142801 7.558696 7.137743 38 H 7.278322 7.885905 8.377558 8.742672 8.451001 39 H 9.257516 9.672670 9.916425 10.283728 10.165006 40 H 8.175839 8.322970 7.931127 7.993992 8.109416 41 H 5.812506 6.128364 5.869827 5.857827 5.795289 42 H 4.299120 5.240868 5.257939 4.248731 2.947535 43 H 4.684612 5.885936 6.293351 5.539523 4.213463 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423370 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540541 1.475791 0.000000 26 C 6.092756 4.721744 3.032155 2.508934 1.400089 27 C 7.277180 5.973750 4.413337 3.780066 2.421859 28 C 7.448058 6.309129 5.212712 4.271646 2.796001 29 C 6.485983 5.518662 4.950500 3.764364 2.421355 30 C 5.126646 4.133746 3.767911 2.485200 1.399609 31 C 8.826252 7.727455 6.624510 5.707398 4.231767 32 H 6.316477 7.332818 9.050965 9.468569 10.898730 33 H 5.016057 6.466426 8.799983 8.614033 9.790201 34 H 2.971215 3.096404 4.332401 4.714780 6.047663 35 H 4.850394 5.234667 6.645131 6.196310 6.860798 36 H 1.085227 2.126332 4.476436 3.904938 4.939072 37 H 4.931834 3.482612 1.080049 2.210053 2.943449 38 H 6.288674 4.841540 2.741227 2.737982 2.161548 39 H 8.219740 6.866711 5.076362 4.654755 3.404988 40 H 6.946442 6.154467 5.889947 4.632262 3.404487 41 H 4.473654 3.736785 4.030948 2.675085 2.145756 42 H 2.759266 4.155368 6.491051 6.216733 7.364343 43 H 3.070926 4.102891 6.084194 6.130017 7.410148 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411827 2.787122 2.409020 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722436 32 H 11.925191 13.244531 13.626109 12.746485 11.371697 33 H 11.060848 12.184971 12.180625 11.044752 9.796991 34 H 7.017663 8.281397 8.690416 7.937615 6.609389 35 H 8.038284 8.858788 8.655867 7.581797 6.610567 36 H 6.244439 7.311344 7.309751 6.235519 4.948747 37 H 2.926242 4.256596 5.285910 5.303281 4.303231 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405001 3.871143 40 H 3.870278 3.405054 2.154931 1.084134 2.148045 41 H 3.390567 3.870475 3.394163 2.146468 1.083403 42 H 8.609004 9.726976 9.768386 8.695781 7.430418 43 H 8.481454 9.702561 9.978533 9.090928 7.778176 31 32 33 34 35 31 C 0.000000 32 H 15.036662 0.000000 33 H 13.469525 4.163365 0.000000 34 H 10.079739 5.524236 6.068548 0.000000 35 H 9.762733 8.060095 7.049531 4.189892 0.000000 36 H 8.627177 6.889805 4.887925 3.980464 5.092426 37 H 6.626444 9.743846 9.777989 5.032217 7.444345 38 H 4.584407 11.783613 11.266186 6.953061 8.479508 39 H 2.673774 14.058539 13.157745 9.085299 9.811703 40 H 2.675435 13.216645 11.232027 8.522321 7.679958 41 H 4.599263 10.741111 8.923806 6.170494 5.859729 42 H 11.075159 5.193272 2.573654 4.776635 6.230782 43 H 11.339699 4.807817 3.535389 4.762998 7.301812 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585198 2.284117 0.000000 39 H 8.302901 4.712430 2.456401 0.000000 40 H 6.564843 6.320949 4.954606 4.299223 0.000000 41 H 4.165119 4.771860 4.293353 4.954501 2.479074 42 H 2.498141 7.499391 8.825786 10.684628 8.971254 43 H 3.209685 6.966429 8.491357 10.557077 9.544171 41 42 43 41 H 0.000000 42 H 6.631348 0.000000 43 H 7.174260 1.778603 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): 0.3240866 0.0641932 0.0618320 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 2862.2126064614 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 = 2862.1785142500 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000066 0.000037 -0.000028 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2644. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1800 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2644. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1947 1826. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001150 -0.000000454 0.000000164 2 9 -0.000000294 -0.000001832 0.000000049 3 9 -0.000001183 0.000000914 -0.000000125 4 8 0.000000922 0.000000596 -0.000000047 5 1 0.000001183 0.000000293 0.000000206 6 7 -0.000000314 0.000001684 -0.000000305 7 7 0.000000943 0.000001010 -0.000000171 8 7 0.000000207 0.000001571 0.000000308 9 7 -0.000000060 -0.000000074 -0.000000062 10 7 -0.000000827 -0.000000993 -0.000000118 11 6 0.000000645 0.000000729 0.000000306 12 6 0.000000016 0.000001085 0.000000119 13 6 0.000000034 0.000001359 -0.000000113 14 6 0.000000057 0.000000624 -0.000000140 15 6 0.000000110 0.000000256 -0.000000414 16 6 -0.000000292 -0.000000485 0.000000066 17 6 -0.000000487 -0.000001163 0.000000071 18 6 -0.000001033 -0.000001270 -0.000000057 19 6 -0.000001232 0.000000155 -0.000000203 20 6 -0.000001226 -0.000000099 0.000000080 21 6 0.000000081 0.000000130 0.000000341 22 6 0.000000485 0.000000207 0.000000115 23 6 0.000001398 -0.000000362 -0.000000192 24 6 0.000000393 -0.000000249 0.000000110 25 6 0.000000260 -0.000000291 0.000000059 26 6 0.000000727 -0.000000604 -0.000000162 27 6 0.000000359 -0.000000421 0.000000247 28 6 -0.000000306 -0.000000901 -0.000000212 29 6 -0.000000897 -0.000000614 0.000000251 30 6 -0.000000502 -0.000000814 -0.000000136 31 6 -0.000000655 -0.000000994 0.000000209 32 1 0.000000895 0.000000820 -0.000000103 33 1 -0.000000657 0.000001908 -0.000000034 34 1 0.000000509 -0.000000933 0.000000029 35 1 -0.000001550 -0.000001366 -0.000000105 36 1 -0.000000414 0.000000936 -0.000000055 37 1 0.000001462 -0.000000864 0.000000167 38 1 0.000001143 -0.000000906 0.000000070 39 1 0.000000655 -0.000001041 0.000000102 40 1 -0.000001307 -0.000000449 -0.000000055 41 1 -0.000000757 -0.000000173 -0.000000182 42 1 -0.000000317 0.000001541 -0.000000006 43 1 0.000000673 0.000001534 -0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001908 RMS 0.000000720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000096 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= 2.59D-11 DEPred=-6.06D-11 R=-4.28D-01 Trust test=-4.28D-01 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21264 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.24590008D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57244 0.42756 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29372 R2 3.24114 -0.00000 -0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55324 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 -0.00000 -0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 -0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 -0.00000 -0.00000 2.74497 R13 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0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 -0.00000 0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00191 -0.00000 -0.00000 0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.872852D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675936 5.266867 7.282231 2 9 0 -1.112109 8.030600 3.892189 3 9 0 3.895920 9.709999 3.958760 4 8 0 3.114752 5.646232 4.846710 5 1 0 3.306545 5.419900 3.914991 6 7 0 5.274113 7.430743 0.935001 7 7 0 4.410504 6.014526 2.459433 8 7 0 4.980445 7.078956 3.073794 9 7 0 2.050511 7.512680 8.466842 10 7 0 -0.484131 9.387371 15.401929 11 6 0 4.610249 6.276186 1.179771 12 6 0 5.484050 7.909618 2.148438 13 6 0 4.949455 7.185153 4.522150 14 6 0 3.544678 6.939809 5.041686 15 6 0 2.434308 8.036709 4.932843 16 6 0 1.071788 7.565197 4.585902 17 6 0 0.122046 8.444050 4.215661 18 6 0 0.362437 9.864342 4.399281 19 6 0 1.650022 10.255199 4.347597 20 6 0 2.671523 9.404772 4.441680 21 6 0 3.085488 7.562562 6.293819 22 6 0 2.306297 6.890297 7.353247 23 6 0 1.026379 5.483219 8.854798 24 6 0 1.324871 6.728198 9.334690 25 6 0 0.937751 7.281968 10.646724 26 6 0 0.400393 6.469925 11.652746 27 6 0 0.030974 7.006646 12.875481 28 6 0 0.201131 8.375248 13.112440 29 6 0 0.743934 9.195424 12.117807 30 6 0 1.108013 8.648377 10.897413 31 6 0 -0.177890 8.935545 14.378868 32 1 0 4.264351 5.609176 0.403788 33 1 0 5.980247 8.834822 2.399914 34 1 0 0.846364 6.508837 4.649406 35 1 0 -0.458769 10.489132 4.744699 36 1 0 3.720692 8.340020 6.705880 37 1 0 0.459356 4.694687 9.327250 38 1 0 0.277577 5.404646 11.490598 39 1 0 -0.383034 6.371209 13.650055 40 1 0 0.876408 10.255197 12.304036 41 1 0 1.529306 9.276666 10.121832 42 1 0 5.323217 8.167808 4.797226 43 1 0 5.598902 6.417476 4.951392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186887 0.000000 3 F 5.976220 5.282534 0.000000 4 O 2.854098 4.945976 4.232361 0.000000 5 H 3.744410 5.132327 4.330616 0.977809 0.000000 6 N 7.610294 7.063188 4.029584 4.811319 4.098190 7 N 5.594304 6.051165 4.021107 2.741113 1.921186 8 N 5.649282 6.220499 2.980226 2.945630 2.502403 9 N 2.566571 5.585505 5.343833 4.209703 5.164949 10 N 9.358095 11.606434 12.257041 11.762684 12.730271 11 C 6.846089 6.571192 4.474832 4.009961 3.148698 12 C 6.916769 6.823827 3.006792 4.244662 3.749791 13 C 4.691887 6.152575 2.793240 2.416558 2.486748 14 C 3.363179 4.919027 2.995004 1.377024 1.906902 15 C 3.710361 3.695953 2.425912 2.486927 2.940155 16 C 3.594093 2.338214 3.601277 2.814987 3.169631 17 C 4.681123 1.341161 3.988828 4.145154 4.401923 18 C 5.583320 2.407081 3.564180 5.056470 5.353072 19 C 5.787591 3.575696 2.343607 4.861803 5.129458 20 C 5.116853 4.062777 1.351119 3.806196 4.069381 21 C 2.869497 4.858673 3.274260 2.401521 3.209157 22 C 1.742964 4.996470 4.690433 2.912735 3.870939 23 C 1.715139 5.974092 7.076096 4.522461 5.441035 24 C 2.543879 6.103765 6.663486 4.951393 5.917078 25 C 3.990660 7.098318 7.705515 6.407428 7.375277 26 C 4.709115 8.059133 9.050647 7.373490 8.331934 27 C 6.084174 9.113433 10.087310 8.707559 9.671479 28 C 6.769669 9.319679 9.961068 9.179271 10.147450 29 C 6.299602 8.512491 8.761840 8.431275 9.386573 30 C 4.982639 7.374535 7.552772 7.046339 8.000676 31 C 8.201104 10.567030 11.214916 10.607691 11.575567 32 H 7.357313 6.851172 5.439699 4.589391 3.644416 33 H 7.422562 7.292131 2.745971 4.936089 4.594109 34 H 3.026953 2.593213 4.474843 2.434873 2.788843 35 H 6.186120 2.682910 4.493112 6.019480 6.368918 36 H 3.735970 5.600764 3.074771 3.328689 4.060502 37 H 2.447358 6.567930 8.110734 5.294508 6.158325 38 H 4.436749 8.158596 9.399843 7.228359 8.158719 39 H 6.782927 9.924771 11.107571 9.500473 10.454159 40 H 7.123286 8.925368 8.891474 9.047898 9.983072 41 H 4.915621 6.880277 6.616048 6.597015 7.520512 42 H 5.281417 6.500103 2.262422 3.352329 3.520838 43 H 4.705993 6.982961 3.837469 2.603224 2.706323 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193105 6.625933 6.152853 0.000000 10 N 15.693240 14.242252 13.681129 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821929 15.424071 12 C 1.321297 2.200134 1.341604 7.202012 14.610201 13 C 3.610174 2.432208 1.452575 4.906297 12.358933 14 C 4.482949 2.876427 2.439957 3.780530 11.382289 15 C 4.941096 3.756638 3.294870 3.593196 10.951865 16 C 5.568365 4.251291 4.219064 4.002793 11.078251 17 C 6.191391 5.232380 5.174107 4.760144 11.242326 18 C 6.484459 5.913623 5.553493 4.992492 11.045472 19 C 5.723408 5.400809 4.775229 4.964876 11.291855 20 C 4.792397 4.295012 3.551289 4.490835 11.405504 21 C 5.790025 4.342188 3.767399 2.407425 9.951371 22 C 7.091819 5.398525 5.049790 1.301108 8.877114 23 C 9.195613 7.255018 7.183386 2.306094 7.771034 24 C 9.308322 7.569651 7.258448 1.376635 6.866956 25 C 10.636905 8.983216 8.586843 2.458322 5.391330 26 C 11.812976 10.040189 9.744035 3.736337 4.832209 27 C 13.047814 11.342779 10.980690 4.875520 3.509434 28 C 13.225630 11.695229 11.193598 5.074033 2.595330 29 C 12.193924 10.809534 10.208900 4.227093 3.511473 30 C 10.866862 9.436266 8.869489 2.843552 4.834429 31 C 14.585140 13.101856 12.564236 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575387 16.179218 33 H 2.148496 3.228266 2.129973 7.348367 14.530860 34 H 5.852494 4.212295 4.460742 4.126801 11.210393 35 H 7.532163 6.996739 6.633722 5.386103 10.714059 36 H 6.045076 4.890406 4.045900 2.564173 9.715902 37 H 10.054737 8.032463 8.076552 3.348605 7.733898 38 H 11.852893 9.950627 9.785851 4.090257 5.633898 39 H 13.957024 12.179295 11.879609 5.838731 3.489487 40 H 12.512885 11.286688 10.589098 4.860450 3.493012 41 H 10.091030 8.812220 8.149548 2.474327 5.652045 42 H 3.932233 3.306802 2.067198 4.960432 12.152052 43 H 4.154948 2.790074 2.084567 5.113603 12.451397 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615602 1.517732 0.000000 15 C 4.681849 4.131584 2.686965 1.564595 0.000000 16 C 5.077793 5.052515 3.896767 2.591145 1.482953 17 C 5.836115 5.771492 4.998263 3.828769 2.454961 18 C 6.425264 5.926057 5.313557 4.369466 2.813820 19 C 5.884778 5.003781 4.510201 3.881146 2.424730 20 C 4.918004 3.924889 3.181534 2.682993 1.472790 21 C 5.489366 4.801846 2.599158 1.471908 1.581488 22 C 6.617940 6.182812 3.884371 2.622852 2.681231 23 C 8.507583 8.410322 6.087607 4.796177 4.887158 24 C 8.803449 8.386700 6.042099 4.837582 4.724331 25 C 10.204021 9.658346 7.322128 6.191090 5.954641 26 C 11.289094 10.874197 8.488282 7.335764 7.193658 27 C 12.581453 12.067346 9.695435 8.585973 8.361970 28 C 12.893214 12.179302 9.887163 8.853071 8.485723 29 C 11.962900 11.113519 8.911880 7.937471 7.471525 30 C 10.598373 9.810200 7.585624 6.568567 6.140789 31 C 14.290367 13.516415 11.247596 10.248094 9.841690 32 H 1.080138 3.134247 4.462508 4.878383 5.454752 33 H 3.148374 1.079562 2.878858 4.062269 4.430170 34 H 5.124386 5.452079 4.160403 2.760529 2.221777 35 H 7.493502 6.979366 6.341505 5.358496 3.797324 36 H 5.965618 4.905604 2.759031 2.181997 2.211434 37 H 9.279680 9.333738 7.032240 5.738104 5.863476 38 H 11.218056 10.984452 8.576475 7.390476 7.388057 39 H 13.433163 13.002944 10.602669 9.479147 9.311341 40 H 12.390454 11.395976 9.304441 8.417433 7.853866 41 H 9.922477 9.004656 6.886820 5.943947 5.411297 42 H 4.143975 2.666197 1.086726 2.175073 2.895060 43 H 3.901604 3.177456 1.093324 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761748 2.373264 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332495 0.000000 21 C 2.640449 3.725285 4.037632 3.619204 2.644905 22 C 3.104464 4.126687 4.620547 4.559298 3.864349 23 C 4.749755 5.577270 6.283845 6.593603 6.128678 24 C 4.828624 5.531310 5.926209 6.116908 5.737514 25 C 6.068917 6.585923 6.784556 7.001888 6.783423 26 C 7.182665 7.699668 8.008513 8.321964 8.109922 27 C 8.373314 8.778776 8.951104 9.268183 9.157101 28 C 8.609070 8.897397 8.840960 9.080528 9.074406 29 C 7.713282 7.962112 7.756845 7.894320 7.917219 30 C 6.403886 6.757196 6.652833 6.765778 6.685296 31 C 9.967031 10.179503 10.037269 10.281495 10.348286 32 H 5.613248 6.302824 7.021064 6.631281 5.766128 33 H 5.521183 6.145581 6.051213 4.955986 3.929543 34 H 1.082010 2.111355 3.399435 3.843460 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377472 4.349924 3.676559 2.713126 37 H 5.576314 6.348216 7.142801 7.558699 7.137743 38 H 7.278295 7.885865 8.377522 8.742650 8.450990 39 H 9.257482 9.672619 9.916376 10.283696 10.164988 40 H 8.175809 8.322927 7.931083 7.993960 8.109395 41 H 5.812484 6.128335 5.869799 5.857806 5.795274 42 H 4.299121 5.240869 5.257940 4.248733 2.947537 43 H 4.684613 5.885937 6.293352 5.539525 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092758 4.721746 3.032155 2.508934 1.400089 27 C 7.277182 5.973751 4.413338 3.780067 2.421859 28 C 7.448059 6.309129 5.212713 4.271646 2.796001 29 C 6.485981 5.518662 4.950502 3.764364 2.421356 30 C 5.126644 4.133745 3.767912 2.485200 1.399609 31 C 8.826252 7.727455 6.624512 5.707398 4.231768 32 H 6.316478 7.332819 9.050962 9.468567 10.898727 33 H 5.016051 6.466420 8.799977 8.614030 9.790199 34 H 2.971213 3.096396 4.332392 4.714761 6.047636 35 H 4.850396 5.234665 6.645130 6.196290 6.860763 36 H 1.085227 2.126333 4.476437 3.904942 4.939077 37 H 4.931834 3.482611 1.080050 2.210053 2.943450 38 H 6.288679 4.841543 2.741226 2.737983 2.161548 39 H 8.219743 6.866712 5.076362 4.654756 3.404988 40 H 6.946439 6.154465 5.889949 4.632262 3.404487 41 H 4.473650 3.736782 4.030950 2.675085 2.145756 42 H 2.759265 4.155368 6.491050 6.216738 7.364350 43 H 3.070925 4.102891 6.084192 6.130024 7.410161 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925189 13.244529 13.626106 12.746480 11.371692 33 H 11.060851 12.184974 12.180625 11.044748 9.796985 34 H 7.017633 8.281363 8.690383 7.937585 6.609363 35 H 8.038240 8.858734 8.655811 7.581747 6.610528 36 H 6.244448 7.311353 7.309758 6.235524 4.948750 37 H 2.926240 4.256595 5.285912 5.303284 4.303234 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405001 3.871143 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609017 9.726990 9.768398 8.695789 7.430422 43 H 8.481474 9.702584 9.978553 9.090941 7.778185 31 32 33 34 35 31 C 0.000000 32 H 15.036658 0.000000 33 H 13.469526 4.163366 0.000000 34 H 10.079703 5.524247 6.068540 0.000000 35 H 9.762670 8.060108 7.049517 4.189892 0.000000 36 H 8.627185 6.889807 4.887920 3.980461 5.092426 37 H 6.626446 9.743842 9.777983 5.032210 7.444348 38 H 4.584407 11.783614 11.266192 6.953033 8.479467 39 H 2.673774 14.058537 13.157750 9.085264 9.811645 40 H 2.675435 13.216640 11.232020 8.522292 7.679908 41 H 4.599264 10.741105 8.923796 6.170472 5.859699 42 H 11.075173 5.193273 2.573655 4.776636 6.230783 43 H 11.339722 4.807814 3.535396 4.762999 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585209 2.284110 0.000000 39 H 8.302911 4.712429 2.456400 0.000000 40 H 6.564846 6.320953 4.954605 4.299223 0.000000 41 H 4.165118 4.771864 4.293353 4.954501 2.479074 42 H 2.498140 7.499389 8.825802 10.684645 8.971259 43 H 3.209684 6.966424 8.491380 10.557103 9.544182 41 42 43 41 H 0.000000 42 H 6.631347 0.000000 43 H 7.174262 1.778603 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): 0.3240873 0.0641933 0.0618321 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 2862.2131852161 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 = 2862.1790929981 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000029 -0.000016 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 841. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1867 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 841. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2175 1821. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001112 -0.000000313 0.000000029 2 9 -0.000000381 -0.000001820 -0.000000016 3 9 -0.000000984 0.000000863 -0.000000155 4 8 0.000000978 0.000000434 0.000000022 5 1 0.000001100 0.000000436 0.000000107 6 7 0.000000103 0.000001503 -0.000000040 7 7 0.000000679 0.000000992 -0.000000039 8 7 0.000000237 0.000001448 -0.000000082 9 7 0.000000052 -0.000000101 0.000000154 10 7 -0.000000812 -0.000001017 0.000000051 11 6 0.000000552 0.000000850 0.000000176 12 6 -0.000000152 0.000001451 0.000000038 13 6 0.000000159 0.000001346 -0.000000057 14 6 0.000000196 0.000000666 -0.000000055 15 6 -0.000000328 -0.000000058 -0.000000001 16 6 -0.000000068 -0.000000622 0.000000061 17 6 -0.000000201 -0.000001244 0.000000010 18 6 -0.000001163 -0.000000914 -0.000000066 19 6 -0.000001531 -0.000000278 -0.000000139 20 6 -0.000001032 0.000000078 0.000000009 21 6 -0.000000007 0.000000406 0.000000046 22 6 0.000000381 0.000000128 0.000000041 23 6 0.000001165 -0.000000380 0.000000061 24 6 0.000000477 -0.000000266 0.000000024 25 6 0.000000201 -0.000000461 0.000000016 26 6 0.000000690 -0.000000678 -0.000000037 27 6 0.000000407 -0.000000757 0.000000117 28 6 -0.000000326 -0.000000738 0.000000017 29 6 -0.000000815 -0.000000564 0.000000004 30 6 -0.000000550 -0.000000503 -0.000000035 31 6 -0.000000575 -0.000001004 -0.000000182 32 1 0.000000936 0.000000819 -0.000000001 33 1 -0.000000690 0.000001750 -0.000000091 34 1 0.000000544 -0.000000688 0.000000036 35 1 -0.000001491 -0.000001430 -0.000000099 36 1 -0.000000376 0.000000839 -0.000000041 37 1 0.000001490 -0.000000800 0.000000127 38 1 0.000001189 -0.000000807 0.000000113 39 1 0.000000739 -0.000001060 0.000000098 40 1 -0.000001331 -0.000000481 -0.000000093 41 1 -0.000000869 -0.000000204 -0.000000083 42 1 -0.000000320 0.000001544 -0.000000035 43 1 0.000000615 0.000001635 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001820 RMS 0.000000702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000071 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= -5.09D-11 DEPred=-2.87D-11 R= 1.77D+00 Trust test= 1.77D+00 RLast= 7.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-8.63966857D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487806D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 -0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 -0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 -0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 -0.00000 0.00000 -0.00000 -0.00000 2.95666 R22 2.78150 -0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80238 -0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 0.00000 0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 -0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54469 -0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 -0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 0.00000 0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 -0.00000 0.00000 0.00000 0.00000 2.79109 R33 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 -0.00000 0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 -0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 -0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 -0.00000 0.00000 0.00000 0.00000 1.55291 A2 1.86619 0.00000 0.00000 -0.00000 -0.00000 1.86619 A3 1.79354 -0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 -0.00000 0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 -0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 -0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12358 0.00000 0.00000 -0.00000 -0.00000 2.12358 A12 1.92772 -0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 -0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 -0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90441 -0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 -0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 -0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11732 0.00000 0.00000 0.00000 0.00000 2.11732 A25 2.10779 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0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 0.00000 -0.00000 -0.00000 -0.01127 D101 -0.00155 -0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13370 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 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=-2.175909D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675883 5.266888 7.282216 2 9 0 -1.112106 8.030594 3.892127 3 9 0 3.895919 9.709997 3.958756 4 8 0 3.114744 5.646235 4.846714 5 1 0 3.306537 5.419904 3.914996 6 7 0 5.274152 7.430733 0.935020 7 7 0 4.410507 6.014530 2.459445 8 7 0 4.980451 7.078955 3.073810 9 7 0 2.050495 7.512686 8.466843 10 7 0 -0.484071 9.387346 15.401966 11 6 0 4.610272 6.276184 1.179785 12 6 0 5.484077 7.909609 2.148459 13 6 0 4.949448 7.185156 4.522166 14 6 0 3.544666 6.939813 5.041690 15 6 0 2.434296 8.036711 4.932832 16 6 0 1.071782 7.565197 4.585874 17 6 0 0.122043 8.444047 4.215616 18 6 0 0.362430 9.864341 4.399233 19 6 0 1.650015 10.255197 4.347565 20 6 0 2.671517 9.404773 4.441664 21 6 0 3.085463 7.562572 6.293815 22 6 0 2.306266 6.890309 7.353241 23 6 0 1.026336 5.483236 8.854788 24 6 0 1.324849 6.728207 9.334688 25 6 0 0.937745 7.281971 10.646730 26 6 0 0.400418 6.469919 11.652761 27 6 0 0.031016 7.006633 12.875503 28 6 0 0.201158 8.375236 13.112461 29 6 0 0.743930 9.195422 12.117818 30 6 0 1.107993 8.648382 10.897417 31 6 0 -0.177844 8.935526 14.378896 32 1 0 4.264377 5.609175 0.403799 33 1 0 5.980282 8.834809 2.399939 34 1 0 0.846357 6.508837 4.649378 35 1 0 -0.458780 10.489131 4.744641 36 1 0 3.720663 8.340030 6.705880 37 1 0 0.459304 4.694710 9.327237 38 1 0 0.277618 5.404638 11.490614 39 1 0 -0.382966 6.371189 13.650085 40 1 0 0.876392 10.255196 12.304045 41 1 0 1.529262 9.276678 10.121829 42 1 0 5.323207 8.167812 4.797242 43 1 0 5.598891 6.417481 4.951416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186874 0.000000 3 F 5.976217 5.282532 0.000000 4 O 2.854101 4.945974 4.232360 0.000000 5 H 3.744412 5.132312 4.330610 0.977809 0.000000 6 N 7.610300 7.063186 4.029584 4.811323 4.098195 7 N 5.594305 6.051143 4.021095 2.741113 1.921186 8 N 5.649287 6.220491 2.980222 2.945631 2.502406 9 N 2.566571 5.585544 5.343839 4.209703 5.164948 10 N 9.358093 11.606533 12.257058 11.762683 12.730270 11 C 6.846092 6.571176 4.474824 4.009964 3.148701 12 C 6.916775 6.823829 3.006795 4.244666 3.749796 13 C 4.691893 6.152572 2.793237 2.416558 2.486751 14 C 3.363181 4.919027 2.995003 1.377024 1.906901 15 C 3.710353 3.695953 2.425912 2.486927 2.940149 16 C 3.594082 2.338214 3.601277 2.814986 3.169620 17 C 4.681111 1.341161 3.988827 4.145153 4.401910 18 C 5.583307 2.407081 3.564181 5.056470 5.353061 19 C 5.787579 3.575695 2.343608 4.861801 5.129448 20 C 5.116846 4.062777 1.351119 3.806195 4.069374 21 C 2.869497 4.858676 3.274260 2.401521 3.209156 22 C 1.742964 4.996482 4.690434 2.912736 3.870938 23 C 1.715139 5.974109 7.076097 4.522463 5.441037 24 C 2.543879 6.103805 6.663492 4.951393 5.917078 25 C 3.990659 7.098379 7.705524 6.407428 7.375277 26 C 4.709114 8.059211 9.050655 7.373485 8.331931 27 C 6.084173 9.113522 10.087321 8.707555 9.671476 28 C 6.769668 9.319764 9.961083 9.179270 10.147450 29 C 6.299601 8.512561 8.761856 8.431277 9.386575 30 C 4.982637 7.374591 7.552786 7.046342 8.000679 31 C 8.201103 10.567123 11.214931 10.607689 11.575566 32 H 7.357315 6.851150 5.439689 4.589393 3.644418 33 H 7.422570 7.292143 2.745985 4.936094 4.594114 34 H 3.026943 2.593212 4.474842 2.434872 2.788831 35 H 6.186105 2.682912 4.493113 6.019479 6.368907 36 H 3.735973 5.600768 3.074771 3.328689 4.060501 37 H 2.447358 6.567943 8.110735 5.294510 6.158328 38 H 4.436748 8.158675 9.399846 7.228351 8.158712 39 H 6.782926 9.924868 11.107581 9.500466 10.454154 40 H 7.123284 8.925433 8.891493 9.047902 9.983076 41 H 4.915620 6.880315 6.616064 6.597022 7.520518 42 H 5.281423 6.500101 2.262421 3.352329 3.520840 43 H 4.706005 6.982958 3.837467 2.603223 2.706329 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193109 6.625930 6.152850 0.000000 10 N 15.693246 14.242247 13.681122 7.618025 0.000000 11 C 1.354116 1.321324 2.090168 7.821931 15.424074 12 C 1.321297 2.200134 1.341604 7.202014 14.610200 13 C 3.610174 2.432208 1.452575 4.906290 12.358916 14 C 4.482952 2.876424 2.439957 3.780529 11.382287 15 C 4.941102 3.756629 3.294869 3.593207 10.951888 16 C 5.568369 4.251276 4.219059 4.002818 11.078300 17 C 6.191392 5.232361 5.174101 4.760177 11.242402 18 C 6.484461 5.913606 5.553489 4.992523 11.045551 19 C 5.723410 5.400792 4.775224 4.964896 11.291912 20 C 4.792400 4.294999 3.551285 4.490849 11.405536 21 C 5.790028 4.342184 3.767399 2.407425 9.951371 22 C 7.091824 5.398523 5.049790 1.301108 8.877114 23 C 9.195619 7.255019 7.183387 2.306094 7.771032 24 C 9.308327 7.569648 7.258446 1.376635 6.866955 25 C 10.636910 8.983212 8.586839 2.458322 5.391330 26 C 11.812977 10.040181 9.744025 3.736334 4.832208 27 C 13.047815 11.342772 10.980680 4.875518 3.509433 28 C 13.225635 11.695225 11.193592 5.074033 2.595330 29 C 12.193934 10.809534 10.208899 4.227095 3.511473 30 C 10.866872 9.436267 8.869490 2.843555 4.834428 31 C 14.585146 13.101851 12.564229 6.476291 1.159563 32 H 2.149399 2.100321 3.130810 8.575389 16.179225 33 H 2.148496 3.228266 2.129973 7.348371 14.530859 34 H 5.852497 4.212281 4.460738 4.126826 11.210441 35 H 7.532166 6.996722 6.633717 5.386136 10.714156 36 H 6.045078 4.890403 4.045900 2.564166 9.715893 37 H 10.054745 8.032465 8.076555 3.348605 7.733894 38 H 11.852889 9.950615 9.785835 4.090251 5.633898 39 H 13.957023 12.179285 11.879594 5.838728 3.489486 40 H 12.512898 11.286690 10.589101 4.860453 3.493012 41 H 10.091044 8.812224 8.149556 2.474334 5.652044 42 H 3.932232 3.306801 2.067198 4.960424 12.152033 43 H 4.154946 2.790080 2.084568 5.113591 12.451365 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615606 1.517732 0.000000 15 C 4.681846 4.131592 2.686965 1.564595 0.000000 16 C 5.077786 5.052520 3.896766 2.591144 1.482953 17 C 5.836103 5.771496 4.998261 3.828768 2.454961 18 C 6.425253 5.926063 5.313556 4.369467 2.813820 19 C 5.884768 5.003786 4.510198 3.881144 2.424729 20 C 4.917997 3.924895 3.181532 2.682992 1.472790 21 C 5.489366 4.801850 2.599158 1.471908 1.581487 22 C 6.617941 6.182816 3.884370 2.622852 2.681233 23 C 8.507587 8.410327 6.087607 4.796178 4.887160 24 C 8.803452 8.386702 6.042093 4.837582 4.724340 25 C 10.204023 9.658347 7.322118 6.191089 5.954656 26 C 11.289093 10.874192 8.488264 7.335759 7.193674 27 C 12.581453 12.067341 9.695416 8.585967 8.361988 28 C 12.893217 12.179301 9.887149 8.853069 8.485743 29 C 11.962906 11.113525 8.911873 7.937474 7.471544 30 C 10.598379 9.810207 7.585620 6.568571 6.140806 31 C 14.290370 13.516414 11.247580 10.248091 9.841711 32 H 1.080138 3.134247 4.462508 4.878382 5.454747 33 H 3.148374 1.079562 2.878857 4.062275 4.430183 34 H 5.124379 5.452083 4.160402 2.760529 2.221777 35 H 7.493491 6.979372 6.341503 5.358495 3.797323 36 H 5.965617 4.905607 2.759031 2.181997 2.211434 37 H 9.279686 9.333744 7.032242 5.738106 5.863477 38 H 11.218051 10.984442 8.576451 7.390466 7.388070 39 H 13.433161 13.002935 10.602645 9.479140 9.311360 40 H 12.390462 11.395985 9.304439 8.417438 7.853886 41 H 9.922486 9.004669 6.886825 5.943955 5.411311 42 H 4.143975 2.666196 1.086726 2.175073 2.895061 43 H 3.901606 3.177452 1.093324 2.121513 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761746 2.373262 1.346594 0.000000 20 C 2.442127 2.733845 2.354758 1.332494 0.000000 21 C 2.640451 3.725287 4.037634 3.619203 2.644904 22 C 3.104472 4.126696 4.620555 4.559301 3.864352 23 C 4.749764 5.577282 6.283854 6.593607 6.128681 24 C 4.828647 5.531342 5.926238 6.116926 5.737526 25 C 6.068950 6.585971 6.784602 7.001919 6.783442 26 C 7.182705 7.699728 8.008571 8.322002 8.109943 27 C 8.373359 8.778844 8.951172 9.268229 9.157126 28 C 8.609113 8.897463 8.841028 9.080575 9.074433 29 C 7.713320 7.962168 7.756903 7.894362 7.917244 30 C 6.403918 6.757242 6.652880 6.765811 6.685318 31 C 9.967078 10.179576 10.037343 10.281547 10.348316 32 H 5.613237 6.302806 7.021048 6.631266 5.766118 33 H 5.521195 6.145595 6.051229 4.956002 3.929558 34 H 1.082010 2.111354 3.399435 3.843457 3.429401 35 H 3.304120 2.190797 1.088143 2.158567 3.326618 36 H 3.480138 4.377476 4.349927 3.676560 2.713126 37 H 5.576320 6.348224 7.142806 7.558700 7.137745 38 H 7.278334 7.885925 8.377578 8.742685 8.451007 39 H 9.257530 9.672692 9.916449 10.283745 10.165014 40 H 8.175845 8.322980 7.931140 7.994003 8.109422 41 H 5.812508 6.128368 5.869833 5.857833 5.795293 42 H 4.299120 5.240868 5.257940 4.248732 2.947536 43 H 4.684612 5.885935 6.293351 5.539523 4.213464 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423370 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540541 1.475790 0.000000 26 C 6.092754 4.721743 3.032155 2.508933 1.400089 27 C 7.277179 5.973749 4.413337 3.780066 2.421859 28 C 7.448058 6.309129 5.212711 4.271646 2.796001 29 C 6.485984 5.518663 4.950499 3.764363 2.421355 30 C 5.126648 4.133747 3.767910 2.485200 1.399609 31 C 8.826252 7.727455 6.624509 5.707397 4.231767 32 H 6.316477 7.332819 9.050966 9.468571 10.898731 33 H 5.016058 6.466426 8.799983 8.614033 9.790201 34 H 2.971215 3.096405 4.332404 4.714786 6.047670 35 H 4.850396 5.234672 6.645138 6.196322 6.860816 36 H 1.085227 2.126332 4.476436 3.904937 4.939070 37 H 4.931834 3.482612 1.080049 2.210053 2.943448 38 H 6.288671 4.841538 2.741228 2.737982 2.161548 39 H 8.219738 6.866709 5.076363 4.654755 3.404988 40 H 6.946444 6.154468 5.889946 4.632262 3.404486 41 H 4.473657 3.736787 4.030946 2.675085 2.145756 42 H 2.759265 4.155367 6.491050 6.216731 7.364339 43 H 3.070926 4.102889 6.084191 6.130012 7.410143 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411827 2.787122 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455542 3.722436 32 H 11.925191 13.244532 13.626112 12.746488 11.371699 33 H 11.060845 12.184968 12.180624 11.044754 9.796994 34 H 7.017674 8.281408 8.690425 7.937621 6.609394 35 H 8.038308 8.858815 8.655892 7.581816 6.610581 36 H 6.244435 7.311341 7.309749 6.235520 4.948748 37 H 2.926243 4.256596 5.285909 5.303279 4.303229 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405001 3.871143 40 H 3.870278 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.608997 9.726969 9.768381 8.695780 7.430418 43 H 8.481443 9.702550 9.978526 9.090925 7.778175 31 32 33 34 35 31 C 0.000000 32 H 15.036664 0.000000 33 H 13.469524 4.163366 0.000000 34 H 10.079748 5.524237 6.068550 0.000000 35 H 9.762760 8.060092 7.049534 4.189892 0.000000 36 H 8.627176 6.889805 4.887925 3.980464 5.092428 37 H 6.626443 9.743848 9.777989 5.032219 7.444352 38 H 4.584407 11.783613 11.266180 6.953073 8.479534 39 H 2.673774 14.058540 13.157740 9.085312 9.811733 40 H 2.675435 13.216649 11.232031 8.522326 7.679974 41 H 4.599263 10.741114 8.923811 6.170495 5.859735 42 H 11.075155 5.193273 2.573654 4.776635 6.230783 43 H 11.339691 4.807817 3.535388 4.762998 7.301812 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585193 2.284121 0.000000 39 H 8.302896 4.712432 2.456401 0.000000 40 H 6.564845 6.320946 4.954605 4.299223 0.000000 41 H 4.165123 4.771857 4.293353 4.954501 2.479074 42 H 2.498140 7.499390 8.825776 10.684619 8.971256 43 H 3.209685 6.966427 8.491343 10.557063 9.544171 41 42 43 41 H 0.000000 42 H 6.631352 0.000000 43 H 7.174263 1.778603 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): 0.3240862 0.0641931 0.0618320 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 2862.2122409248 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 = 2862.1781487220 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000044 0.000025 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2969 865. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2245 2154. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001168 -0.000000383 0.000000169 2 9 -0.000000225 -0.000001799 0.000000066 3 9 -0.000001252 0.000000885 -0.000000078 4 8 0.000000932 0.000000571 -0.000000015 5 1 0.000001171 0.000000325 0.000000196 6 7 -0.000000315 0.000001606 -0.000000305 7 7 0.000000950 0.000001020 -0.000000123 8 7 0.000000143 0.000001484 0.000000358 9 7 0.000000003 -0.000000045 -0.000000142 10 7 -0.000000833 -0.000001005 -0.000000134 11 6 0.000000687 0.000000851 0.000000240 12 6 -0.000000014 0.000001090 0.000000037 13 6 0.000000066 0.000001360 -0.000000095 14 6 0.000000096 0.000000590 -0.000000139 15 6 0.000000111 0.000000370 -0.000000374 16 6 -0.000000242 -0.000000502 0.000000036 17 6 -0.000000605 -0.000001162 0.000000058 18 6 -0.000001111 -0.000001295 -0.000000059 19 6 -0.000001041 0.000000051 -0.000000151 20 6 -0.000001246 -0.000000072 -0.000000029 21 6 0.000000077 0.000000153 0.000000329 22 6 0.000000474 0.000000207 0.000000085 23 6 0.000001340 -0.000000457 -0.000000160 24 6 0.000000392 -0.000000286 0.000000101 25 6 0.000000253 -0.000000325 0.000000059 26 6 0.000000686 -0.000000648 -0.000000071 27 6 0.000000355 -0.000000459 0.000000223 28 6 -0.000000331 -0.000000892 -0.000000149 29 6 -0.000000888 -0.000000615 0.000000237 30 6 -0.000000484 -0.000000700 -0.000000124 31 6 -0.000000636 -0.000000984 0.000000182 32 1 0.000000906 0.000000840 -0.000000058 33 1 -0.000000651 0.000001920 -0.000000039 34 1 0.000000503 -0.000000935 0.000000042 35 1 -0.000001573 -0.000001355 -0.000000098 36 1 -0.000000418 0.000000896 -0.000000063 37 1 0.000001467 -0.000000848 0.000000164 38 1 0.000001144 -0.000000899 0.000000067 39 1 0.000000659 -0.000001038 0.000000081 40 1 -0.000001302 -0.000000441 -0.000000065 41 1 -0.000000756 -0.000000172 -0.000000176 42 1 -0.000000322 0.000001533 -0.000000016 43 1 0.000000660 0.000001561 -0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001920 RMS 0.000000716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000090 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= 4.64D-11 DEPred=-2.18D-11 R=-2.13D+00 Trust test=-2.13D+00 RLast= 9.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21264 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.26590781D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487824D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29372 R2 3.24114 -0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 -0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 0.00000 0.00000 -0.00000 -0.00000 2.80238 R24 2.78317 0.00000 0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 -0.00000 0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54469 R30 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 -0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 -0.00000 0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 -0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 -0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 -0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 -0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86619 0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 -0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 -0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 -0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A11 2.12358 0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 -0.00000 0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90441 -0.00000 0.00000 -0.00000 -0.00000 1.90440 A18 1.95828 -0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A20 1.90840 -0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 0.00000 0.00000 0.00000 0.00000 2.01215 A23 2.00480 -0.00000 0.00000 -0.00000 -0.00000 2.00480 A24 2.11732 -0.00000 0.00000 0.00000 0.00000 2.11733 A25 2.10779 0.00000 0.00000 -0.00000 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3.13519 0.00000 0.00000 0.00000 0.00000 3.13519 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D100 -0.01127 0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13370 0.00000 0.00000 0.00000 0.00000 3.13371 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.567763D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675954 5.266860 7.282236 2 9 0 -1.112111 8.030609 3.892212 3 9 0 3.895923 9.710000 3.958763 4 8 0 3.114751 5.646232 4.846707 5 1 0 3.306548 5.419897 3.914990 6 7 0 5.274100 7.430744 0.934994 7 7 0 4.410504 6.014522 2.459429 8 7 0 4.980443 7.078954 3.073788 9 7 0 2.050517 7.512677 8.466842 10 7 0 -0.484153 9.387378 15.401917 11 6 0 4.610243 6.276183 1.179767 12 6 0 5.484041 7.909618 2.148431 13 6 0 4.949456 7.185150 4.522144 14 6 0 3.544680 6.939808 5.041684 15 6 0 2.434311 8.036710 4.932847 16 6 0 1.071789 7.565202 4.585913 17 6 0 0.122046 8.444057 4.215678 18 6 0 0.362442 9.864348 4.399296 19 6 0 1.650027 10.255204 4.347607 20 6 0 2.671526 9.404774 4.441686 21 6 0 3.085497 7.562559 6.293820 22 6 0 2.306307 6.890293 7.353248 23 6 0 1.026394 5.483212 8.854802 24 6 0 1.324879 6.728194 9.334691 25 6 0 0.937753 7.281967 10.646722 26 6 0 0.400392 6.469925 11.652744 27 6 0 0.030967 7.006648 12.875476 28 6 0 0.201121 8.375250 13.112433 29 6 0 0.743926 9.195426 12.117801 30 6 0 1.108011 8.648376 10.897409 31 6 0 -0.177906 8.935549 14.378858 32 1 0 4.264344 5.609173 0.403784 33 1 0 5.980236 8.834824 2.399906 34 1 0 0.846363 6.508842 4.649418 35 1 0 -0.458761 10.489140 4.744717 36 1 0 3.720702 8.340015 6.705879 37 1 0 0.459375 4.694679 9.327255 38 1 0 0.277579 5.404646 11.490598 39 1 0 -0.383042 6.371212 13.650050 40 1 0 0.876397 10.255199 12.304027 41 1 0 1.529305 9.276665 10.121828 42 1 0 5.323221 8.167803 4.797221 43 1 0 5.598902 6.417471 4.951383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186895 0.000000 3 F 5.976221 5.282535 0.000000 4 O 2.854096 4.945976 4.232361 0.000000 5 H 3.744409 5.132337 4.330619 0.977809 0.000000 6 N 7.610291 7.063191 4.029585 4.811317 4.098188 7 N 5.594303 6.051178 4.021113 2.741114 1.921186 8 N 5.649279 6.220505 2.980229 2.945630 2.502401 9 N 2.566571 5.585490 5.343830 4.209702 5.164950 10 N 9.358096 11.606397 12.257035 11.762685 12.730272 11 C 6.846087 6.571203 4.474837 4.009960 3.148697 12 C 6.916765 6.823828 3.006791 4.244660 3.749789 13 C 4.691882 6.152577 2.793241 2.416558 2.486745 14 C 3.363178 4.919028 2.995004 1.377024 1.906902 15 C 3.710365 3.695953 2.425911 2.486927 2.940160 16 C 3.594099 2.338214 3.601278 2.814987 3.169639 17 C 4.681131 1.341161 3.988829 4.145154 4.401931 18 C 5.583328 2.407080 3.564180 5.056470 5.353079 19 C 5.787599 3.575698 2.343607 4.861805 5.129465 20 C 5.116857 4.062777 1.351119 3.806196 4.069386 21 C 2.869497 4.858672 3.274260 2.401521 3.209158 22 C 1.742964 4.996466 4.690432 2.912735 3.870939 23 C 1.715139 5.974088 7.076095 4.522459 5.441034 24 C 2.543880 6.103751 6.663484 4.951392 5.917078 25 C 3.990660 7.098296 7.705512 6.407428 7.375278 26 C 4.709116 8.059110 9.050644 7.373491 8.331935 27 C 6.084175 9.113405 10.087307 8.707560 9.671480 28 C 6.769670 9.319647 9.961064 9.179271 10.147451 29 C 6.299603 8.512460 8.761835 8.431275 9.386573 30 C 4.982639 7.374507 7.552768 7.046338 8.000676 31 C 8.201105 10.566995 11.214911 10.607691 11.575568 32 H 7.357312 6.851186 5.439705 4.589390 3.644416 33 H 7.422557 7.292127 2.745966 4.936087 4.594106 34 H 3.026957 2.593213 4.474844 2.434873 2.788852 35 H 6.186132 2.682909 4.493112 6.019481 6.368926 36 H 3.735969 5.600762 3.074769 3.328689 4.060503 37 H 2.447357 6.567928 8.110734 5.294505 6.158323 38 H 4.436750 8.158578 9.399841 7.228361 8.158721 39 H 6.782928 9.924743 11.107568 9.500474 10.454160 40 H 7.123286 8.925334 8.891468 9.047897 9.983072 41 H 4.915621 6.880250 6.616043 6.597014 7.520511 42 H 5.281413 6.500104 2.262424 3.352329 3.520837 43 H 4.705986 6.982962 3.837471 2.603224 2.706318 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193103 6.625935 6.152854 0.000000 10 N 15.693239 14.242254 13.681132 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821929 15.424070 12 C 1.321297 2.200134 1.341604 7.202011 14.610201 13 C 3.610174 2.432207 1.452574 4.906299 12.358939 14 C 4.482947 2.876429 2.439957 3.780531 11.382290 15 C 4.941095 3.756644 3.294872 3.593192 10.951857 16 C 5.568366 4.251301 4.219067 4.002784 11.078232 17 C 6.191393 5.232391 5.174112 4.760133 11.242299 18 C 6.484458 5.913633 5.553497 4.992483 11.045447 19 C 5.723409 5.400818 4.775233 4.964871 11.291838 20 C 4.792397 4.295020 3.551292 4.490831 11.405493 21 C 5.790023 4.342190 3.767399 2.407426 9.951372 22 C 7.091817 5.398526 5.049789 1.301108 8.877115 23 C 9.195610 7.255018 7.183384 2.306094 7.771035 24 C 9.308320 7.569652 7.258449 1.376635 6.866956 25 C 10.636903 8.983217 8.586844 2.458322 5.391331 26 C 11.812975 10.040191 9.744037 3.736337 4.832209 27 C 13.047813 11.342782 10.980693 4.875521 3.509434 28 C 13.225628 11.695232 11.193601 5.074034 2.595330 29 C 12.193922 10.809536 10.208902 4.227093 3.511473 30 C 10.866860 9.436268 8.869490 2.843551 4.834429 31 C 14.585139 13.101858 12.564239 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575387 16.179217 33 H 2.148496 3.228266 2.129973 7.348366 14.530861 34 H 5.852496 4.212305 4.460746 4.126790 11.210373 35 H 7.532162 6.996749 6.633725 5.386095 10.714030 36 H 6.045075 4.890407 4.045900 2.564176 9.715907 37 H 10.054734 8.032461 8.076550 3.348605 7.733898 38 H 11.852893 9.950630 9.785853 4.090257 5.633898 39 H 13.957023 12.179298 11.879611 5.838732 3.489487 40 H 12.512883 11.286689 10.589100 4.860449 3.493012 41 H 10.091027 8.812221 8.149549 2.474327 5.652045 42 H 3.932234 3.306802 2.067198 4.960434 12.152059 43 H 4.154949 2.790070 2.084566 5.113606 12.451408 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615600 1.517732 0.000000 15 C 4.681852 4.131582 2.686965 1.564595 0.000000 16 C 5.077800 5.052515 3.896769 2.591145 1.482953 17 C 5.836123 5.771492 4.998265 3.828769 2.454961 18 C 6.425271 5.926056 5.313557 4.369466 2.813820 19 C 5.884785 5.003779 4.510202 3.881147 2.424732 20 C 4.918009 3.924888 3.181535 2.682993 1.472789 21 C 5.489367 4.801844 2.599157 1.471908 1.581489 22 C 6.617940 6.182810 3.884370 2.622851 2.681231 23 C 8.507581 8.410319 6.087605 4.796176 4.887158 24 C 8.803449 8.386698 6.042100 4.837582 4.724329 25 C 10.204020 9.658345 7.322131 6.191090 5.954637 26 C 11.289094 10.874197 8.488285 7.335765 7.193655 27 C 12.581453 12.067347 9.695440 8.585974 8.361965 28 C 12.893214 12.179302 9.887168 8.853072 8.485717 29 C 11.962899 11.113519 8.911885 7.937472 7.471518 30 C 10.598372 9.810199 7.585627 6.568567 6.140783 31 C 14.290367 13.516416 11.247602 10.248095 9.841683 32 H 1.080138 3.134247 4.462508 4.878383 5.454756 33 H 3.148375 1.079563 2.878858 4.062267 4.430164 34 H 5.124393 5.452079 4.160405 2.760529 2.221777 35 H 7.493509 6.979364 6.341506 5.358497 3.797325 36 H 5.965618 4.905603 2.759031 2.181997 2.211434 37 H 9.279678 9.333735 7.032237 5.738103 5.863477 38 H 11.218056 10.984453 8.576478 7.390478 7.388055 39 H 13.433163 13.002945 10.602674 9.479149 9.311337 40 H 12.390453 11.395975 9.304446 8.417433 7.853858 41 H 9.922476 9.004655 6.886823 5.943946 5.411289 42 H 4.143976 2.666197 1.086726 2.175073 2.895061 43 H 3.901602 3.177458 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761750 2.373265 1.346594 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640449 3.725285 4.037633 3.619206 2.644906 22 C 3.104462 4.126685 4.620546 4.559299 3.864349 23 C 4.749753 5.577268 6.283846 6.593605 6.128678 24 C 4.828615 5.531300 5.926202 6.116904 5.737511 25 C 6.068904 6.585907 6.784542 7.001880 6.783418 26 C 7.182653 7.699651 8.008499 8.321956 8.109917 27 C 8.373300 8.778756 8.951087 9.268173 9.157095 28 C 8.609053 8.897373 8.840939 9.080514 9.074397 29 C 7.713265 7.962087 7.756823 7.894305 7.917210 30 C 6.403871 6.757175 6.652814 6.765766 6.685288 31 C 9.967014 10.179478 10.037246 10.281479 10.348276 32 H 5.613257 6.302835 7.021073 6.631289 5.766134 33 H 5.521179 6.145576 6.051205 4.955979 3.929538 34 H 1.082010 2.111355 3.399436 3.843462 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480134 4.377471 4.349923 3.676560 2.713126 37 H 5.576313 6.348215 7.142804 7.558702 7.137744 38 H 7.278286 7.885853 8.377512 8.742645 8.450986 39 H 9.257468 9.672599 9.916360 10.283686 10.164981 40 H 8.175790 8.322900 7.931058 7.993943 8.109385 41 H 5.812468 6.128313 5.869780 5.857793 5.795265 42 H 4.299122 5.240870 5.257940 4.248735 2.947539 43 H 4.684614 5.885938 6.293352 5.539527 4.213467 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032155 2.508934 1.400089 27 C 7.277183 5.973752 4.413338 3.780067 2.421860 28 C 7.448059 6.309130 5.212714 4.271647 2.796002 29 C 6.485982 5.518662 4.950503 3.764364 2.421356 30 C 5.126645 4.133744 3.767913 2.485200 1.399609 31 C 8.826253 7.727456 6.624512 5.707399 4.231768 32 H 6.316480 7.332819 9.050961 9.468567 10.898727 33 H 5.016048 6.466417 8.799973 8.614028 9.790198 34 H 2.971211 3.096392 4.332387 4.714750 6.047622 35 H 4.850398 5.234667 6.645133 6.196285 6.860749 36 H 1.085227 2.126334 4.476437 3.904944 4.939081 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288680 4.841544 2.741226 2.737984 2.161548 39 H 8.219744 6.866713 5.076362 4.654756 3.404989 40 H 6.946440 6.154465 5.889950 4.632262 3.404487 41 H 4.473649 3.736781 4.030950 2.675084 2.145756 42 H 2.759264 4.155367 6.491048 6.216739 7.364354 43 H 3.070924 4.102889 6.084188 6.130025 7.410166 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925189 13.244528 13.626105 12.746479 11.371691 33 H 11.060851 12.184974 12.180625 11.044747 9.796984 34 H 7.017619 8.281347 8.690365 7.937566 6.609346 35 H 8.038226 8.858715 8.655787 7.581723 6.610508 36 H 6.244451 7.311357 7.309763 6.235528 4.948754 37 H 2.926240 4.256596 5.285913 5.303285 4.303235 38 H 1.084525 2.131928 3.385364 3.870513 3.400482 39 H 2.147729 1.084042 2.155561 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609020 9.726995 9.768403 8.695794 7.430427 43 H 8.481480 9.702591 9.978561 9.090949 7.778192 31 32 33 34 35 31 C 0.000000 32 H 15.036657 0.000000 33 H 13.469526 4.163366 0.000000 34 H 10.079684 5.524257 6.068538 0.000000 35 H 9.762643 8.060117 7.049509 4.189893 0.000000 36 H 8.627190 6.889808 4.887917 3.980460 5.092427 37 H 6.626447 9.743840 9.777979 5.032206 7.444354 38 H 4.584407 11.783615 11.266193 6.953021 8.479457 39 H 2.673774 14.058537 13.157751 9.085249 9.811626 40 H 2.675435 13.216638 11.232019 8.522272 7.679879 41 H 4.599264 10.741104 8.923793 6.170456 5.859678 42 H 11.075179 5.193274 2.573656 4.776637 6.230785 43 H 11.339731 4.807812 3.535400 4.763000 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585213 2.284109 0.000000 39 H 8.302915 4.712429 2.456400 0.000000 40 H 6.564850 6.320954 4.954605 4.299222 0.000000 41 H 4.165122 4.771864 4.293353 4.954500 2.479074 42 H 2.498139 7.499386 8.825805 10.684650 8.971265 43 H 3.209684 6.966420 8.491385 10.557111 9.544191 41 42 43 41 H 0.000000 42 H 6.631351 0.000000 43 H 7.174267 1.778603 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): 0.3240876 0.0641934 0.0618321 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 2862.2133470400 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 = 2862.1792548235 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000052 -0.000028 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3064. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1238 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3064. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2630 619. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001194 -0.000000189 0.000000053 2 9 -0.000000256 -0.000001761 0.000000028 3 9 -0.000001024 0.000000738 -0.000000117 4 8 0.000000989 0.000000318 0.000000073 5 1 0.000001023 0.000000546 0.000000022 6 7 0.000000211 0.000001298 0.000000138 7 7 0.000000652 0.000000916 0.000000114 8 7 0.000000255 0.000001234 -0.000000272 9 7 0.000000080 0.000000054 0.000000124 10 7 -0.000000838 -0.000001044 0.000000034 11 6 0.000000528 0.000001110 -0.000000037 12 6 -0.000000306 0.000001758 -0.000000091 13 6 0.000000264 0.000001329 -0.000000005 14 6 0.000000366 0.000000654 0.000000073 15 6 -0.000000438 -0.000000105 0.000000193 16 6 0.000000117 -0.000000748 0.000000012 17 6 -0.000000410 -0.000001192 -0.000000097 18 6 -0.000001235 -0.000000814 -0.000000039 19 6 -0.000001578 -0.000000569 -0.000000064 20 6 -0.000000841 0.000000278 -0.000000134 21 6 -0.000000028 0.000000590 -0.000000147 22 6 0.000000298 0.000000012 -0.000000033 23 6 0.000001019 -0.000000516 0.000000217 24 6 0.000000469 -0.000000388 0.000000006 25 6 0.000000173 -0.000000578 0.000000003 26 6 0.000000601 -0.000000774 0.000000133 27 6 0.000000374 -0.000001066 -0.000000047 28 6 -0.000000346 -0.000000701 0.000000072 29 6 -0.000000707 -0.000000488 -0.000000191 30 6 -0.000000503 -0.000000211 0.000000043 31 6 -0.000000553 -0.000000902 -0.000000170 32 1 0.000000957 0.000000819 0.000000105 33 1 -0.000000716 0.000001695 -0.000000120 34 1 0.000000546 -0.000000625 0.000000059 35 1 -0.000001471 -0.000001460 -0.000000068 36 1 -0.000000364 0.000000745 -0.000000035 37 1 0.000001541 -0.000000739 0.000000110 38 1 0.000001194 -0.000000732 0.000000123 39 1 0.000000731 -0.000001061 0.000000070 40 1 -0.000001312 -0.000000476 -0.000000106 41 1 -0.000000872 -0.000000224 0.000000003 42 1 -0.000000322 0.000001531 -0.000000072 43 1 0.000000539 0.000001739 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001761 RMS 0.000000704 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 0.000000049 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= -3.96D-11 DEPred=-3.57D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-3.62517705D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487790D-03 Quartic linear search produced a step of -0.15855. Iteration 1 RMS(Cart)= 0.00000581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 -0.00000 0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 -0.00000 -0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 -0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 -0.00000 0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 0.00000 -0.00000 0.00000 0.00000 2.55891 R8 2.49689 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 0.00000 -0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 -0.00000 -0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 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1.90881 A6 2.09514 -0.00000 0.00000 -0.00000 0.00000 2.09514 A7 2.27901 -0.00000 -0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 -0.00000 -0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 -0.00000 0.00000 0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 -0.00000 -0.00000 -0.00000 2.12359 A12 1.92772 -0.00000 -0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 0.00000 -0.00000 0.00000 0.00000 1.92756 A16 1.88721 -0.00000 -0.00000 0.00000 -0.00000 1.88721 A17 1.90440 0.00000 0.00000 -0.00000 0.00000 1.90440 A18 1.95828 0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 -0.00000 -0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 0.00000 -0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 -0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 0.00000 -0.00000 0.00000 -0.00000 2.01215 A23 2.00480 0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11733 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 -0.00000 0.00000 0.00191 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=-4.570673D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675948 5.266862 7.282235 2 9 0 -1.112110 8.030612 3.892202 3 9 0 3.895924 9.709999 3.958762 4 8 0 3.114747 5.646233 4.846706 5 1 0 3.306544 5.419899 3.914989 6 7 0 5.274108 7.430741 0.934997 7 7 0 4.410506 6.014521 2.459431 8 7 0 4.980443 7.078952 3.073791 9 7 0 2.050512 7.512679 8.466841 10 7 0 -0.484143 9.387373 15.401923 11 6 0 4.610248 6.276181 1.179769 12 6 0 5.484044 7.909616 2.148434 13 6 0 4.949454 7.185150 4.522146 14 6 0 3.544677 6.939809 5.041684 15 6 0 2.434309 8.036712 4.932846 16 6 0 1.071788 7.565204 4.585909 17 6 0 0.122046 8.444059 4.215670 18 6 0 0.362442 9.864351 4.399289 19 6 0 1.650028 10.255205 4.347602 20 6 0 2.671527 9.404775 4.441684 21 6 0 3.085492 7.562561 6.293819 22 6 0 2.306301 6.890295 7.353247 23 6 0 1.026390 5.483214 8.854802 24 6 0 1.324875 6.728196 9.334690 25 6 0 0.937751 7.281967 10.646723 26 6 0 0.400399 6.469923 11.652747 27 6 0 0.030977 7.006645 12.875481 28 6 0 0.201124 8.375248 13.112436 29 6 0 0.743922 9.195426 12.117801 30 6 0 1.108004 8.648377 10.897408 31 6 0 -0.177899 8.935546 14.378862 32 1 0 4.264351 5.609170 0.403786 33 1 0 5.980240 8.834821 2.399909 34 1 0 0.846361 6.508845 4.649414 35 1 0 -0.458761 10.489143 4.744709 36 1 0 3.720699 8.340016 6.705880 37 1 0 0.459371 4.694681 9.327255 38 1 0 0.277591 5.404643 11.490602 39 1 0 -0.383026 6.371207 13.650056 40 1 0 0.876388 10.255200 12.304026 41 1 0 1.529292 9.276668 10.121825 42 1 0 5.323219 8.167803 4.797223 43 1 0 5.598899 6.417471 4.951387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186898 0.000000 3 F 5.976222 5.282535 0.000000 4 O 2.854096 4.945975 4.232361 0.000000 5 H 3.744410 5.132334 4.330617 0.977809 0.000000 6 N 7.610292 7.063192 4.029587 4.811317 4.098187 7 N 5.594304 6.051177 4.021113 2.741114 1.921186 8 N 5.649280 6.220504 2.980229 2.945630 2.502401 9 N 2.566571 5.585495 5.343832 4.209703 5.164950 10 N 9.358095 11.606413 12.257039 11.762685 12.730272 11 C 6.846089 6.571203 4.474838 4.009960 3.148696 12 C 6.916766 6.823828 3.006792 4.244660 3.749788 13 C 4.691882 6.152576 2.793240 2.416558 2.486746 14 C 3.363178 4.919027 2.995004 1.377024 1.906902 15 C 3.710365 3.695953 2.425912 2.486927 2.940159 16 C 3.594101 2.338214 3.601278 2.814987 3.169638 17 C 4.681134 1.341161 3.988829 4.145153 4.401929 18 C 5.583331 2.407081 3.564181 5.056470 5.353077 19 C 5.787600 3.575697 2.343607 4.861803 5.129462 20 C 5.116858 4.062777 1.351119 3.806196 4.069385 21 C 2.869497 4.858673 3.274261 2.401521 3.209158 22 C 1.742964 4.996468 4.690433 2.912735 3.870940 23 C 1.715139 5.974095 7.076096 4.522460 5.441035 24 C 2.543879 6.103758 6.663486 4.951393 5.917079 25 C 3.990660 7.098306 7.705514 6.407428 7.375278 26 C 4.709115 8.059125 9.050646 7.373490 8.331935 27 C 6.084174 9.113421 10.087309 8.707559 9.671480 28 C 6.769669 9.319661 9.961067 9.179271 10.147451 29 C 6.299602 8.512468 8.761838 8.431275 9.386574 30 C 4.982639 7.374514 7.552771 7.046339 8.000677 31 C 8.201104 10.567010 11.214914 10.607691 11.575568 32 H 7.357314 6.851188 5.439706 4.589390 3.644416 33 H 7.422558 7.292127 2.745967 4.936087 4.594106 34 H 3.026959 2.593213 4.474844 2.434872 2.788850 35 H 6.186133 2.682910 4.493112 6.019480 6.368924 36 H 3.735969 5.600764 3.074771 3.328689 4.060502 37 H 2.447358 6.567937 8.110735 5.294506 6.158325 38 H 4.436749 8.158595 9.399842 7.228360 8.158720 39 H 6.782927 9.924762 11.107570 9.500473 10.454160 40 H 7.123286 8.925340 8.891471 9.047898 9.983073 41 H 4.915621 6.880251 6.616046 6.597015 7.520513 42 H 5.281413 6.500103 2.262423 3.352329 3.520837 43 H 4.705985 6.982961 3.837470 2.603224 2.706319 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193105 6.625936 6.152854 0.000000 10 N 15.693241 14.242255 13.681132 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821931 15.424072 12 C 1.321297 2.200134 1.341604 7.202012 14.610202 13 C 3.610174 2.432207 1.452574 4.906298 12.358936 14 C 4.482948 2.876430 2.439957 3.780531 11.382289 15 C 4.941098 3.756646 3.294873 3.593193 10.951859 16 C 5.568369 4.251302 4.219068 4.002786 11.078239 17 C 6.191394 5.232391 5.174111 4.760137 11.242311 18 C 6.484461 5.913633 5.553497 4.992487 11.045459 19 C 5.723411 5.400818 4.775233 4.964873 11.291847 20 C 4.792400 4.295020 3.551293 4.490833 11.405498 21 C 5.790025 4.342191 3.767400 2.407426 9.951371 22 C 7.091819 5.398527 5.049790 1.301108 8.877114 23 C 9.195612 7.255018 7.183384 2.306094 7.771034 24 C 9.308322 7.569653 7.258449 1.376635 6.866956 25 C 10.636905 8.983218 8.586844 2.458322 5.391330 26 C 11.812975 10.040190 9.744036 3.736337 4.832209 27 C 13.047813 11.342781 10.980691 4.875520 3.509434 28 C 13.225630 11.695232 11.193600 5.074033 2.595330 29 C 12.193925 10.809538 10.208903 4.227093 3.511473 30 C 10.866862 9.436269 8.869491 2.843552 4.834429 31 C 14.585141 13.101858 12.564238 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575389 16.179220 33 H 2.148496 3.228266 2.129973 7.348366 14.530861 34 H 5.852498 4.212305 4.460746 4.126792 11.210380 35 H 7.532165 6.996749 6.633726 5.386099 10.714045 36 H 6.045077 4.890408 4.045900 2.564175 9.715905 37 H 10.054736 8.032462 8.076550 3.348605 7.733897 38 H 11.852892 9.950628 9.785850 4.090256 5.633898 39 H 13.957023 12.179297 11.879609 5.838731 3.489486 40 H 12.512887 11.286691 10.589101 4.860450 3.493012 41 H 10.091031 8.812223 8.149552 2.474328 5.652045 42 H 3.932234 3.306802 2.067198 4.960433 12.152056 43 H 4.154949 2.790071 2.084566 5.113604 12.451402 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060817 3.615601 1.517732 0.000000 15 C 4.681855 4.131584 2.686966 1.564595 0.000000 16 C 5.077802 5.052515 3.896768 2.591144 1.482953 17 C 5.836124 5.771492 4.998264 3.828768 2.454961 18 C 6.425273 5.926057 5.313557 4.369466 2.813820 19 C 5.884786 5.003780 4.510202 3.881146 2.424731 20 C 4.918011 3.924889 3.181535 2.682993 1.472790 21 C 5.489368 4.801845 2.599157 1.471908 1.581489 22 C 6.617941 6.182811 3.884370 2.622852 2.681231 23 C 8.507583 8.410320 6.087604 4.796176 4.887159 24 C 8.803450 8.386699 6.042099 4.837582 4.724330 25 C 10.204022 9.658346 7.322129 6.191090 5.954638 26 C 11.289094 10.874196 8.488282 7.335764 7.193657 27 C 12.581454 12.067346 9.695436 8.585973 8.361967 28 C 12.893216 12.179302 9.887166 8.853071 8.485719 29 C 11.962902 11.113521 8.911884 7.937472 7.471520 30 C 10.598375 9.810201 7.585627 6.568568 6.140784 31 C 14.290369 13.516416 11.247599 10.248094 9.841685 32 H 1.080138 3.134247 4.462508 4.878384 5.454760 33 H 3.148375 1.079562 2.878858 4.062267 4.430166 34 H 5.124395 5.452080 4.160404 2.760528 2.221777 35 H 7.493511 6.979365 6.341506 5.358496 3.797324 36 H 5.965619 4.905603 2.759030 2.181997 2.211434 37 H 9.279679 9.333736 7.032237 5.738103 5.863479 38 H 11.218056 10.984451 8.576473 7.390476 7.388057 39 H 13.433163 13.002943 10.602669 9.479147 9.311339 40 H 12.390456 11.395978 9.304447 8.417434 7.853859 41 H 9.922479 9.004658 6.886825 5.943948 5.411289 42 H 4.143976 2.666197 1.086726 2.175073 2.895061 43 H 3.901602 3.177457 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640449 3.725286 4.037634 3.619206 2.644906 22 C 3.104463 4.126687 4.620548 4.559300 3.864350 23 C 4.749757 5.577274 6.283851 6.593608 6.128681 24 C 4.828619 5.531306 5.926207 6.116908 5.737513 25 C 6.068909 6.585915 6.784550 7.001885 6.783421 26 C 7.182660 7.699663 8.008510 8.321963 8.109921 27 C 8.373307 8.778768 8.951099 9.268181 9.157099 28 C 8.609059 8.897384 8.840950 9.080522 9.074401 29 C 7.713269 7.962094 7.756830 7.894311 7.917213 30 C 6.403874 6.757180 6.652820 6.765770 6.685291 31 C 9.967020 10.179489 10.037257 10.281488 10.348281 32 H 5.613260 6.302837 7.021076 6.631291 5.766137 33 H 5.521180 6.145577 6.051207 4.955980 3.929539 34 H 1.082010 2.111355 3.399435 3.843460 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377473 4.349925 3.676561 2.713127 37 H 5.576318 6.348222 7.142810 7.558706 7.137747 38 H 7.278294 7.885866 8.377525 8.742653 8.450990 39 H 9.257477 9.672614 9.916374 10.283695 10.164986 40 H 8.175793 8.322906 7.931064 7.993947 8.109388 41 H 5.812468 6.128315 5.869781 5.857795 5.795267 42 H 4.299121 5.240870 5.257940 4.248734 2.947538 43 H 4.684613 5.885937 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092758 4.721745 3.032155 2.508934 1.400089 27 C 7.277182 5.973751 4.413338 3.780067 2.421859 28 C 7.448059 6.309129 5.212713 4.271646 2.796001 29 C 6.485982 5.518662 4.950502 3.764364 2.421356 30 C 5.126645 4.133745 3.767912 2.485200 1.399609 31 C 8.826252 7.727455 6.624512 5.707398 4.231768 32 H 6.316482 7.332821 9.050963 9.468569 10.898729 33 H 5.016049 6.466418 8.799974 8.614028 9.790198 34 H 2.971211 3.096393 4.332391 4.714754 6.047626 35 H 4.850398 5.234668 6.645138 6.196290 6.860757 36 H 1.085227 2.126333 4.476436 3.904943 4.939080 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288678 4.841543 2.741226 2.737983 2.161548 39 H 8.219742 6.866712 5.076362 4.654756 3.404988 40 H 6.946440 6.154465 5.889949 4.632262 3.404487 41 H 4.473651 3.736782 4.030949 2.675085 2.145756 42 H 2.759264 4.155367 6.491048 6.216738 7.364352 43 H 3.070923 4.102888 6.084186 6.130022 7.410162 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786153 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925191 13.244530 13.626108 12.746482 11.371694 33 H 11.060849 12.184973 12.180625 11.044749 9.796986 34 H 7.017626 8.281354 8.690370 7.937570 6.609349 35 H 8.038239 8.858729 8.655799 7.581730 6.610513 36 H 6.244449 7.311354 7.309761 6.235529 4.948755 37 H 2.926240 4.256596 5.285912 5.303284 4.303234 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609017 9.726992 9.768401 8.695794 7.430427 43 H 8.481473 9.702584 9.978556 9.090947 7.778190 31 32 33 34 35 31 C 0.000000 32 H 15.036660 0.000000 33 H 13.469526 4.163366 0.000000 34 H 10.079690 5.524259 6.068538 0.000000 35 H 9.762656 8.060121 7.049511 4.189892 0.000000 36 H 8.627188 6.889809 4.887918 3.980460 5.092428 37 H 6.626446 9.743843 9.777979 5.032211 7.444359 38 H 4.584407 11.783616 11.266190 6.953029 8.479471 39 H 2.673774 14.058538 13.157749 9.085257 9.811643 40 H 2.675435 13.216642 11.232022 8.522274 7.679885 41 H 4.599264 10.741107 8.923797 6.170456 5.859678 42 H 11.075177 5.193274 2.573655 4.776636 6.230784 43 H 11.339726 4.807812 3.535399 4.762999 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549444 0.000000 38 H 6.585209 2.284111 0.000000 39 H 8.302912 4.712429 2.456400 0.000000 40 H 6.564852 6.320952 4.954605 4.299223 0.000000 41 H 4.165125 4.771863 4.293353 4.954500 2.479074 42 H 2.498139 7.499386 8.825800 10.684645 8.971267 43 H 3.209682 6.966417 8.491376 10.557102 9.544190 41 42 43 41 H 0.000000 42 H 6.631354 0.000000 43 H 7.174269 1.778603 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): 0.3240873 0.0641934 0.0618321 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 2862.2130597294 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 = 2862.1789675193 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1219 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2480 1674. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001219 -0.000000199 0.000000086 2 9 -0.000000350 -0.000001806 0.000000007 3 9 -0.000001094 0.000000786 -0.000000112 4 8 0.000001011 0.000000368 0.000000094 5 1 0.000001049 0.000000484 0.000000046 6 7 -0.000000062 0.000001433 0.000000018 7 7 0.000000782 0.000000933 0.000000048 8 7 0.000000202 0.000001314 -0.000000033 9 7 0.000000059 0.000000003 0.000000049 10 7 -0.000000895 -0.000000965 0.000000017 11 6 0.000000580 0.000001055 -0.000000017 12 6 -0.000000151 0.000001509 -0.000000078 13 6 0.000000245 0.000001301 0.000000031 14 6 0.000000317 0.000000673 0.000000041 15 6 -0.000000336 -0.000000005 -0.000000136 16 6 0.000000088 -0.000000687 0.000000012 17 6 -0.000000402 -0.000001098 0.000000087 18 6 -0.000001172 -0.000001042 -0.000000040 19 6 -0.000001382 -0.000000247 -0.000000081 20 6 -0.000001002 0.000000101 -0.000000077 21 6 -0.000000007 0.000000480 -0.000000056 22 6 0.000000413 0.000000028 -0.000000020 23 6 0.000001056 -0.000000503 0.000000110 24 6 0.000000485 -0.000000355 0.000000049 25 6 0.000000211 -0.000000498 0.000000015 26 6 0.000000604 -0.000000734 0.000000102 27 6 0.000000310 -0.000000795 0.000000021 28 6 -0.000000371 -0.000000685 0.000000101 29 6 -0.000000750 -0.000000605 0.000000029 30 6 -0.000000472 -0.000000338 0.000000028 31 6 -0.000000484 -0.000001077 -0.000000293 32 1 0.000000919 0.000000845 0.000000059 33 1 -0.000000714 0.000001760 -0.000000100 34 1 0.000000522 -0.000000727 0.000000067 35 1 -0.000001513 -0.000001428 -0.000000080 36 1 -0.000000408 0.000000791 -0.000000056 37 1 0.000001501 -0.000000774 0.000000118 38 1 0.000001137 -0.000000778 0.000000090 39 1 0.000000654 -0.000001038 0.000000032 40 1 -0.000001270 -0.000000492 -0.000000091 41 1 -0.000000779 -0.000000222 -0.000000028 42 1 -0.000000334 0.000001538 -0.000000062 43 1 0.000000582 0.000001699 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001806 RMS 0.000000698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000087 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= 1.68D-11 DEPred=-4.57D-12 R=-3.68D+00 Trust test=-3.68D+00 RLast= 1.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.54107078D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487797D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 0.00000 0.00000 3.29373 R2 3.24114 0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 -0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 -0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 0.00000 0.00000 -0.00000 -0.00000 2.95666 R22 2.78150 0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 -0.00000 0.00000 -0.00000 -0.00000 2.80237 R24 2.78317 -0.00000 0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 -0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 -0.00000 0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 -0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 -0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54470 R30 2.05629 -0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 -0.00000 0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 -0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 -0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 -0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 -0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 -0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86620 -0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 -0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 -0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 -0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 0.00000 0.00000 -0.00000 -0.00000 2.15754 A11 2.12359 -0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 -0.00000 0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90440 0.00000 0.00000 -0.00000 -0.00000 1.90440 A18 1.95828 0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A20 1.90840 -0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 -0.00000 0.00000 0.00000 0.00000 2.01216 A23 2.00480 -0.00000 0.00000 -0.00000 -0.00000 2.00480 A24 2.11733 0.00000 0.00000 -0.00000 -0.00000 2.11733 A25 2.10779 0.00000 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1.21138 D23 2.26706 -0.00000 0.00000 -0.00001 -0.00001 2.26705 D24 0.11826 0.00000 0.00000 -0.00001 -0.00001 0.11826 D25 -1.95585 -0.00000 0.00000 -0.00001 -0.00001 -1.95586 D26 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D27 -3.13383 -0.00000 0.00000 -0.00001 -0.00001 -3.13384 D28 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D29 -3.13413 0.00000 0.00000 0.00000 0.00000 -3.13413 D30 1.16500 0.00000 0.00000 0.00000 0.00000 1.16500 D31 -1.33827 0.00000 0.00000 0.00000 0.00000 -1.33826 D32 -2.64306 0.00000 0.00000 0.00000 0.00000 -2.64306 D33 -3.01131 -0.00000 0.00000 0.00000 0.00000 -3.01131 D34 0.76861 0.00000 0.00000 0.00000 0.00000 0.76862 D35 -0.53618 -0.00000 0.00000 0.00000 0.00000 -0.53618 D36 -0.91170 -0.00000 0.00000 0.00000 0.00000 -0.91170 D37 2.86822 0.00000 0.00000 0.00000 0.00000 2.86822 D38 1.56342 0.00000 0.00000 0.00000 0.00000 1.56343 D39 -0.03816 0.00000 0.00000 0.00000 0.00000 -0.03816 D40 -2.58610 0.00000 0.00000 -0.00000 -0.00000 -2.58610 D41 2.45221 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0.00000 0.00000 -0.21402 D60 -2.55878 0.00000 0.00000 0.00000 0.00000 -2.55878 D61 2.28536 -0.00000 0.00000 -0.00000 -0.00000 2.28535 D62 -0.05941 -0.00000 0.00000 -0.00000 -0.00000 -0.05941 D63 3.13514 0.00000 0.00000 0.00000 0.00000 3.13514 D64 -0.20060 0.00000 0.00000 0.00000 0.00000 -0.20060 D65 -0.02372 -0.00000 0.00000 -0.00000 -0.00000 -0.02372 D66 2.92372 -0.00000 0.00000 -0.00000 -0.00000 2.92372 D67 -2.82753 -0.00000 0.00000 -0.00000 -0.00000 -2.82753 D68 0.50822 -0.00000 0.00000 -0.00001 -0.00001 0.50821 D69 0.50432 -0.00000 0.00000 -0.00000 -0.00000 0.50432 D70 -2.44311 -0.00000 0.00000 -0.00001 -0.00001 -2.44312 D71 -0.26954 -0.00000 0.00000 0.00000 0.00000 -0.26953 D72 2.66466 -0.00000 0.00000 0.00001 0.00001 2.66466 D73 2.75024 0.00000 0.00000 0.00000 0.00000 2.75024 D74 -0.25929 0.00000 0.00000 0.00000 0.00000 -0.25929 D75 -0.08367 -0.00000 0.00000 0.00002 0.00002 -0.08365 D76 3.04324 0.00000 0.00000 0.00002 0.00002 3.04326 D77 1.24515 -0.00000 0.00000 0.00001 0.00001 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D96 3.13519 -0.00000 0.00000 0.00000 0.00000 3.13520 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 0.00000 0.00000 0.00000 0.00000 3.12397 D100 -0.01126 0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13370 0.00000 0.00000 0.00000 0.00000 3.13371 D104 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 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 0.000032 0.000004 NO Predicted change in Energy=-2.648673D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675996 5.266843 7.282248 2 9 0 -1.112113 8.030608 3.892265 3 9 0 3.895923 9.710000 3.958768 4 8 0 3.114761 5.646227 4.846704 5 1 0 3.306553 5.419893 3.914986 6 7 0 5.274069 7.430758 0.934978 7 7 0 4.410495 6.014526 2.459416 8 7 0 4.980436 7.078957 3.073774 9 7 0 2.050534 7.512670 8.466843 10 7 0 -0.484205 9.387402 15.401884 11 6 0 4.610218 6.276194 1.179753 12 6 0 5.484022 7.909627 2.148416 13 6 0 4.949463 7.185147 4.522130 14 6 0 3.544691 6.939803 5.041681 15 6 0 2.434321 8.036705 4.932857 16 6 0 1.071796 7.565198 4.585937 17 6 0 0.122049 8.444054 4.215716 18 6 0 0.362446 9.864345 4.399335 19 6 0 1.650031 10.255203 4.347634 20 6 0 2.671530 9.404771 4.441699 21 6 0 3.085519 7.562550 6.293823 22 6 0 2.306334 6.890282 7.353254 23 6 0 1.026428 5.483199 8.854810 24 6 0 1.324898 6.728186 9.334693 25 6 0 0.937759 7.281965 10.646719 26 6 0 0.400370 6.469932 11.652732 27 6 0 0.030930 7.006661 12.875457 28 6 0 0.201098 8.375261 13.112415 29 6 0 0.743932 9.195428 12.117791 30 6 0 1.108031 8.648372 10.897407 31 6 0 -0.177945 8.935567 14.378832 32 1 0 4.264313 5.609186 0.403770 33 1 0 5.980216 8.834833 2.399889 34 1 0 0.846370 6.508838 4.649443 35 1 0 -0.458754 10.489136 4.744765 36 1 0 3.720727 8.340005 6.705880 37 1 0 0.459414 4.694663 9.327265 38 1 0 0.277543 5.404654 11.490585 39 1 0 -0.383102 6.371232 13.650023 40 1 0 0.876413 10.255199 12.304018 41 1 0 1.529346 9.276654 10.121832 42 1 0 5.323230 8.167799 4.797208 43 1 0 5.598913 6.417465 4.951360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186900 0.000000 3 F 5.976223 5.282537 0.000000 4 O 2.854094 4.945977 4.232363 0.000000 5 H 3.744409 5.132344 4.330622 0.977809 0.000000 6 N 7.610289 7.063192 4.029583 4.811315 4.098187 7 N 5.594303 6.051185 4.021116 2.741115 1.921186 8 N 5.649278 6.220508 2.980231 2.945630 2.502402 9 N 2.566571 5.585460 5.343825 4.209703 5.164950 10 N 9.358096 11.606312 12.257018 11.762686 12.730271 11 C 6.846086 6.571207 4.474838 4.009960 3.148696 12 C 6.916763 6.823829 3.006789 4.244660 3.749788 13 C 4.691879 6.152579 2.793243 2.416558 2.486744 14 C 3.363176 4.919028 2.995005 1.377024 1.906903 15 C 3.710369 3.695952 2.425911 2.486927 2.940162 16 C 3.594104 2.338214 3.601279 2.814988 3.169645 17 C 4.681137 1.341161 3.988830 4.145155 4.401937 18 C 5.583334 2.407080 3.564180 5.056471 5.353084 19 C 5.787605 3.575699 2.343607 4.861807 5.129471 20 C 5.116860 4.062777 1.351120 3.806197 4.069389 21 C 2.869496 4.858670 3.274260 2.401521 3.209159 22 C 1.742964 4.996456 4.690430 2.912735 3.870940 23 C 1.715138 5.974069 7.076092 4.522459 5.441033 24 C 2.543880 6.103716 6.663479 4.951393 5.917078 25 C 3.990661 7.098245 7.705502 6.407429 7.375278 26 C 4.709116 8.059042 9.050636 7.373495 8.331939 27 C 6.084176 9.113328 10.087296 8.707564 9.671483 28 C 6.769671 9.319575 9.961050 9.179273 10.147451 29 C 6.299603 8.512402 8.761820 8.431273 9.386571 30 C 4.982639 7.374461 7.552755 7.046336 8.000674 31 C 8.201106 10.566916 11.214895 10.607692 11.575567 32 H 7.357312 6.851192 5.439706 4.589390 3.644416 33 H 7.422554 7.292126 2.745961 4.936086 4.594106 34 H 3.026961 2.593214 4.474846 2.434874 2.788858 35 H 6.186139 2.682907 4.493112 6.019482 6.368931 36 H 3.735968 5.600759 3.074768 3.328689 4.060503 37 H 2.447357 6.567911 8.110731 5.294504 6.158322 38 H 4.436751 8.158507 9.399837 7.228369 8.158728 39 H 6.782929 9.924658 11.107558 9.500480 10.454165 40 H 7.123286 8.925280 8.891450 9.047893 9.983067 41 H 4.915621 6.880221 6.616028 6.597008 7.520506 42 H 5.281410 6.500106 2.262426 3.352329 3.520836 43 H 4.705980 6.982963 3.837473 2.603223 2.706314 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193099 6.625936 6.152856 0.000000 10 N 15.693232 14.242256 13.681137 7.618025 0.000000 11 C 1.354117 1.321324 2.090169 7.821927 15.424065 12 C 1.321297 2.200134 1.341603 7.202010 14.610201 13 C 3.610174 2.432207 1.452574 4.906304 12.358953 14 C 4.482945 2.876430 2.439957 3.780531 11.382291 15 C 4.941090 3.756645 3.294870 3.593184 10.951836 16 C 5.568364 4.251304 4.219069 4.002764 11.078189 17 C 6.191390 5.232396 5.174114 4.760106 11.242233 18 C 6.484454 5.913636 5.553497 4.992458 11.045378 19 C 5.723404 5.400822 4.775234 4.964854 11.291788 20 C 4.792392 4.295021 3.551293 4.490820 11.405464 21 C 5.790021 4.342190 3.767398 2.407426 9.951371 22 C 7.091814 5.398527 5.049789 1.301108 8.877114 23 C 9.195606 7.255018 7.183384 2.306093 7.771036 24 C 9.308317 7.569653 7.258451 1.376635 6.866956 25 C 10.636899 8.983219 8.586847 2.458322 5.391331 26 C 11.812975 10.040197 9.744047 3.736339 4.832209 27 C 13.047811 11.342787 10.980702 4.875522 3.509434 28 C 13.225623 11.695233 11.193605 5.074033 2.595330 29 C 12.193912 10.809534 10.208901 4.227091 3.511473 30 C 10.866850 9.436265 8.869488 2.843548 4.834428 31 C 14.585133 13.101860 12.564244 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575384 16.179207 33 H 2.148496 3.228266 2.129973 7.348364 14.530862 34 H 5.852495 4.212309 4.460748 4.126771 11.210332 35 H 7.532158 6.996752 6.633726 5.386069 10.713947 36 H 6.045073 4.890408 4.045900 2.564181 9.715914 37 H 10.054730 8.032461 8.076549 3.348605 7.733901 38 H 11.852898 9.950640 9.785867 4.090262 5.633898 39 H 13.957025 12.179306 11.879624 5.838734 3.489487 40 H 12.512870 11.286684 10.589095 4.860446 3.493011 41 H 10.091014 8.812214 8.149541 2.474321 5.652044 42 H 3.932234 3.306802 2.067199 4.960439 12.152073 43 H 4.154950 2.790068 2.084566 5.113618 12.451437 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480340 2.538729 0.000000 14 C 4.060815 3.615598 1.517732 0.000000 15 C 4.681849 4.131578 2.686965 1.564595 0.000000 16 C 5.077800 5.052513 3.896769 2.591145 1.482953 17 C 5.836125 5.771490 4.998266 3.828768 2.454960 18 C 6.425271 5.926053 5.313558 4.369466 2.813819 19 C 5.884785 5.003777 4.510204 3.881149 2.424733 20 C 4.918008 3.924884 3.181537 2.682994 1.472789 21 C 5.489365 4.801842 2.599157 1.471907 1.581490 22 C 6.617938 6.182808 3.884371 2.622851 2.681229 23 C 8.507579 8.410317 6.087606 4.796175 4.887154 24 C 8.803447 8.386698 6.042106 4.837583 4.724321 25 C 10.204017 9.658345 7.322139 6.191091 5.954624 26 C 11.289094 10.874202 8.488301 7.335770 7.193641 27 C 12.581452 12.067351 9.695457 8.585978 8.361948 28 C 12.893210 12.179302 9.887180 8.853073 8.485699 29 C 11.962892 11.113514 8.911890 7.937470 7.471502 30 C 10.598365 9.810193 7.585630 6.568564 6.140769 31 C 14.290362 13.516416 11.247615 10.248096 9.841663 32 H 1.080138 3.134247 4.462507 4.878382 5.454754 33 H 3.148375 1.079563 2.878859 4.062265 4.430159 34 H 5.124395 5.452079 4.160405 2.760528 2.221777 35 H 7.493508 6.979361 6.341507 5.358497 3.797325 36 H 5.965617 4.905600 2.759031 2.181997 2.211434 37 H 9.279675 9.333732 7.032238 5.738102 5.863474 38 H 11.218062 10.984464 8.576500 7.390487 7.388043 39 H 13.433165 13.002953 10.602695 9.479155 9.311319 40 H 12.390442 11.395966 9.304447 8.417428 7.853841 41 H 9.922465 9.004643 6.886818 5.943940 5.411277 42 H 4.143976 2.666198 1.086726 2.175073 2.895061 43 H 3.901602 3.177459 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761752 2.373266 1.346595 0.000000 20 C 2.442127 2.733844 2.354755 1.332495 0.000000 21 C 2.640447 3.725283 4.037632 3.619207 2.644906 22 C 3.104455 4.126676 4.620540 4.559296 3.864347 23 C 4.749742 5.577254 6.283834 6.593599 6.128673 24 C 4.828595 5.531272 5.926176 6.116888 5.737500 25 C 6.068876 6.585866 6.784502 7.001853 6.783401 26 C 7.182618 7.699599 8.008448 8.321922 8.109898 27 C 8.373261 8.778697 8.951028 9.268132 9.157072 28 C 8.609015 8.897317 8.840881 9.080472 9.074373 29 C 7.713233 7.962041 7.756774 7.894269 7.917187 30 C 6.403845 6.757137 6.652775 6.765737 6.685270 31 C 9.966973 10.179416 10.037181 10.281433 10.348249 32 H 5.613258 6.302837 7.021074 6.631290 5.766133 33 H 5.521175 6.145573 6.051200 4.955973 3.929532 34 H 1.082010 2.111355 3.399436 3.843464 3.429402 35 H 3.304122 2.190795 1.088143 2.158567 3.326616 36 H 3.480132 4.377468 4.349920 3.676559 2.713126 37 H 5.576304 6.348203 7.142794 7.558697 7.137740 38 H 7.278251 7.885800 8.377462 8.742614 8.450970 39 H 9.257426 9.672534 9.916295 10.283642 10.164958 40 H 8.175760 8.322857 7.931011 7.993906 8.109361 41 H 5.812449 6.128288 5.869753 5.857771 5.795248 42 H 4.299123 5.240872 5.257941 4.248737 2.947541 43 H 4.684614 5.885939 6.293353 5.539529 4.213469 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423368 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540543 1.475791 0.000000 26 C 6.092762 4.721748 3.032154 2.508935 1.400089 27 C 7.277185 5.973753 4.413338 3.780067 2.421860 28 C 7.448059 6.309130 5.212715 4.271647 2.796002 29 C 6.485979 5.518660 4.950504 3.764364 2.421356 30 C 5.126641 4.133742 3.767915 2.485200 1.399609 31 C 8.826253 7.727456 6.624513 5.707399 4.231768 32 H 6.316479 7.332818 9.050958 9.468564 10.898722 33 H 5.016045 6.466415 8.799971 8.614027 9.790198 34 H 2.971209 3.096384 4.332375 4.714729 6.047594 35 H 4.850398 5.234661 6.645122 6.196257 6.860704 36 H 1.085227 2.126335 4.476438 3.904948 4.939086 37 H 4.931832 3.482611 1.080050 2.210054 2.943451 38 H 6.288686 4.841548 2.741223 2.737985 2.161548 39 H 8.219747 6.866715 5.076362 4.654756 3.404989 40 H 6.946435 6.154462 5.889952 4.632262 3.404487 41 H 4.473643 3.736777 4.030952 2.675084 2.145756 42 H 2.759263 4.155368 6.491049 6.216744 7.364362 43 H 3.070924 4.102892 6.084192 6.130037 7.410184 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411825 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925187 13.244524 13.626098 12.746470 11.371683 33 H 11.060857 12.184980 12.180626 11.044742 9.796978 34 H 7.017584 8.281309 8.690329 7.937536 6.609321 35 H 8.038166 8.858644 8.655718 7.581666 6.610464 36 H 6.244461 7.311367 7.309770 6.235531 4.948754 37 H 2.926237 4.256595 5.285915 5.303289 4.303239 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155561 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390565 3.870474 3.394163 2.146468 1.083403 42 H 8.609037 9.727013 9.768416 8.695799 7.430429 43 H 8.481509 9.702623 9.978587 9.090965 7.778202 31 32 33 34 35 31 C 0.000000 32 H 15.036649 0.000000 33 H 13.469527 4.163366 0.000000 34 H 10.079645 5.524260 6.068536 0.000000 35 H 9.762565 8.060118 7.049503 4.189893 0.000000 36 H 8.627197 6.889807 4.887914 3.980457 5.092425 37 H 6.626449 9.743837 9.777976 5.032195 7.444344 38 H 4.584407 11.783617 11.266205 6.952986 8.479397 39 H 2.673773 14.058535 13.157761 9.085207 9.811549 40 H 2.675435 13.216626 11.232009 8.522244 7.679825 41 H 4.599264 10.741093 8.923780 6.170438 5.859650 42 H 11.075193 5.193275 2.573656 4.776637 6.230786 43 H 11.339759 4.807811 3.535402 4.763000 7.301815 36 37 38 39 40 36 H 0.000000 37 H 5.549446 0.000000 38 H 6.585227 2.284101 0.000000 39 H 8.302928 4.712426 2.456400 0.000000 40 H 6.564849 6.320958 4.954605 4.299222 0.000000 41 H 4.165116 4.771869 4.293353 4.954500 2.479074 42 H 2.498139 7.499386 8.825827 10.684672 8.971266 43 H 3.209685 6.966422 8.491420 10.557148 9.544202 41 42 43 41 H 0.000000 42 H 6.631345 0.000000 43 H 7.174267 1.778604 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): 0.3240888 0.0641936 0.0618322 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 2862.2144279132 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 = 2862.1803356742 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000051 -0.000030 0.000022 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2746 115. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3005. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3331 1227. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001237 -0.000000097 0.000000113 2 9 -0.000000072 -0.000001721 0.000000055 3 9 -0.000001235 0.000000555 -0.000000035 4 8 0.000000969 0.000000282 0.000000106 5 1 0.000000968 0.000000654 -0.000000026 6 7 0.000000261 0.000001013 0.000000041 7 7 0.000000681 0.000001051 0.000000194 8 7 0.000000268 0.000000970 -0.000000165 9 7 0.000000139 0.000000127 -0.000000072 10 7 -0.000000773 -0.000001144 -0.000000094 11 6 0.000000577 0.000001326 -0.000000200 12 6 -0.000000547 0.000001857 -0.000000134 13 6 0.000000250 0.000001326 -0.000000008 14 6 0.000000647 0.000000560 0.000000156 15 6 -0.000000317 0.000000058 0.000000368 16 6 0.000000090 -0.000000713 -0.000000076 17 6 -0.000000747 -0.000001067 -0.000000198 18 6 -0.000001341 -0.000000883 -0.000000100 19 6 -0.000001413 -0.000000880 -0.000000022 20 6 -0.000000588 0.000000550 -0.000000213 21 6 -0.000000052 0.000000715 -0.000000247 22 6 0.000000225 0.000000021 0.000000024 23 6 0.000000857 -0.000000697 0.000000286 24 6 0.000000529 -0.000000425 -0.000000028 25 6 0.000000137 -0.000000631 0.000000004 26 6 0.000000558 -0.000000845 0.000000253 27 6 0.000000365 -0.000001293 -0.000000109 28 6 -0.000000334 -0.000000803 0.000000049 29 6 -0.000000641 -0.000000379 -0.000000329 30 6 -0.000000489 -0.000000070 -0.000000021 31 6 -0.000000678 -0.000000671 0.000000147 32 1 0.000000984 0.000000837 0.000000166 33 1 -0.000000669 0.000001759 -0.000000110 34 1 0.000000509 -0.000000768 0.000000068 35 1 -0.000001477 -0.000001458 -0.000000021 36 1 -0.000000370 0.000000670 -0.000000035 37 1 0.000001568 -0.000000726 0.000000111 38 1 0.000001207 -0.000000726 0.000000131 39 1 0.000000741 -0.000001061 0.000000066 40 1 -0.000001297 -0.000000416 -0.000000095 41 1 -0.000000866 -0.000000217 0.000000034 42 1 -0.000000328 0.000001530 -0.000000105 43 1 0.000000465 0.000001826 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001857 RMS 0.000000716 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 0.000000092 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= 3.18D-12 DEPred=-2.65D-11 R=-1.20D-01 Trust test=-1.20D-01 RLast= 8.27D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-1.18504066D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487775D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 -0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 -0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 -0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 -0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 -0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80237 0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 -0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 -0.00000 0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 -0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54470 0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 -0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 -0.00000 0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 0.00000 0.00000 0.00000 0.00000 2.79109 R33 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 0.00000 0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 0.00000 0.00000 0.00000 0.00000 1.55291 A2 1.86620 -0.00000 0.00000 -0.00000 -0.00000 1.86619 A3 1.79354 0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 -0.00000 0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12358 A12 1.92772 -0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 -0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90440 0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 -0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 0.00000 0.00000 0.00000 0.00000 1.97400 A22 2.01216 0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11733 -0.00000 0.00000 -0.00000 -0.00000 2.11732 A25 2.10779 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-0.00717 D96 3.13520 -0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12397 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 0.00000 -0.00000 -0.00000 -0.01126 D101 -0.00155 -0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 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 0.000028 0.000004 NO Predicted change in Energy=-2.247039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675949 5.266862 7.282235 2 9 0 -1.112109 8.030607 3.892205 3 9 0 3.895923 9.709998 3.958760 4 8 0 3.114752 5.646231 4.846708 5 1 0 3.306543 5.419900 3.914989 6 7 0 5.274104 7.430744 0.934995 7 7 0 4.410501 6.014525 2.459429 8 7 0 4.980442 7.078954 3.073789 9 7 0 2.050516 7.512678 8.466843 10 7 0 -0.484150 9.387376 15.401920 11 6 0 4.610242 6.276186 1.179767 12 6 0 5.484044 7.909618 2.148433 13 6 0 4.949456 7.185151 4.522145 14 6 0 3.544680 6.939808 5.041685 15 6 0 2.434311 8.036709 4.932847 16 6 0 1.071790 7.565200 4.585910 17 6 0 0.122047 8.444055 4.215673 18 6 0 0.362441 9.864346 4.399292 19 6 0 1.650027 10.255201 4.347605 20 6 0 2.671527 9.404773 4.441684 21 6 0 3.085495 7.562560 6.293820 22 6 0 2.306304 6.890294 7.353249 23 6 0 1.026391 5.483214 8.854802 24 6 0 1.324877 6.728195 9.334691 25 6 0 0.937752 7.281967 10.646723 26 6 0 0.400394 6.469925 11.652746 27 6 0 0.030970 7.006647 12.875478 28 6 0 0.201122 8.375250 13.112435 29 6 0 0.743926 9.195426 12.117802 30 6 0 1.108010 8.648377 10.897410 31 6 0 -0.177903 8.935548 14.378860 32 1 0 4.264342 5.609176 0.403784 33 1 0 5.980242 8.834822 2.399908 34 1 0 0.846364 6.508841 4.649415 35 1 0 -0.458762 10.489137 4.744715 36 1 0 3.720701 8.340016 6.705881 37 1 0 0.459371 4.694681 9.327255 38 1 0 0.277582 5.404645 11.490599 39 1 0 -0.383038 6.371211 13.650052 40 1 0 0.876396 10.255199 12.304028 41 1 0 1.529303 9.276666 10.121829 42 1 0 5.323220 8.167804 4.797221 43 1 0 5.598903 6.417472 4.951385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186893 0.000000 3 F 5.976222 5.282534 0.000000 4 O 2.854097 4.945976 4.232361 0.000000 5 H 3.744410 5.132328 4.330615 0.977809 0.000000 6 N 7.610293 7.063189 4.029583 4.811318 4.098189 7 N 5.594303 6.051169 4.021107 2.741113 1.921186 8 N 5.649281 6.220501 2.980226 2.945630 2.502402 9 N 2.566571 5.585495 5.343833 4.209703 5.164949 10 N 9.358095 11.606407 12.257039 11.762685 12.730271 11 C 6.846088 6.571196 4.474832 4.009961 3.148697 12 C 6.916767 6.823827 3.006790 4.244661 3.749790 13 C 4.691884 6.152576 2.793240 2.416558 2.486747 14 C 3.363178 4.919027 2.995004 1.377024 1.906901 15 C 3.710363 3.695953 2.425912 2.486927 2.940155 16 C 3.594098 2.338214 3.601278 2.814987 3.169632 17 C 4.681130 1.341161 3.988828 4.145154 4.401924 18 C 5.583326 2.407081 3.564181 5.056470 5.353073 19 C 5.787596 3.575696 2.343607 4.861803 5.129458 20 C 5.116856 4.062777 1.351119 3.806196 4.069381 21 C 2.869497 4.858673 3.274261 2.401521 3.209157 22 C 1.742964 4.996467 4.690433 2.912735 3.870939 23 C 1.715139 5.974091 7.076097 4.522460 5.441035 24 C 2.543879 6.103756 6.663487 4.951393 5.917078 25 C 3.990660 7.098303 7.705514 6.407429 7.375277 26 C 4.709115 8.059118 9.050647 7.373491 8.331935 27 C 6.084174 9.113414 10.087310 8.707560 9.671479 28 C 6.769669 9.319657 9.961067 9.179272 10.147450 29 C 6.299602 8.512468 8.761839 8.431275 9.386572 30 C 4.982639 7.374515 7.552771 7.046339 8.000676 31 C 8.201104 10.567005 11.214914 10.607691 11.575567 32 H 7.357313 6.851178 5.439699 4.589390 3.644415 33 H 7.422560 7.292130 2.745968 4.936088 4.594108 34 H 3.026957 2.593213 4.474843 2.434873 2.788845 35 H 6.186127 2.682910 4.493112 6.019480 6.368919 36 H 3.735969 5.600764 3.074772 3.328689 4.060502 37 H 2.447358 6.567931 8.110735 5.294507 6.158324 38 H 4.436749 8.158585 9.399843 7.228360 8.158720 39 H 6.782927 9.924753 11.107571 9.500473 10.454159 40 H 7.123286 8.925342 8.891472 9.047897 9.983071 41 H 4.915621 6.880257 6.616047 6.597015 7.520511 42 H 5.281415 6.500103 2.262422 3.352329 3.520838 43 H 4.705989 6.982961 3.837469 2.603224 2.706322 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193104 6.625934 6.152854 0.000000 10 N 15.693240 14.242253 13.681132 7.618026 0.000000 11 C 1.354116 1.321324 2.090168 7.821929 15.424070 12 C 1.321297 2.200134 1.341604 7.202012 14.610203 13 C 3.610174 2.432207 1.452574 4.906299 12.358939 14 C 4.482949 2.876428 2.439957 3.780531 11.382290 15 C 4.941097 3.756641 3.294871 3.593193 10.951858 16 C 5.568366 4.251294 4.219065 4.002787 11.078237 17 C 6.191392 5.232383 5.174108 4.760137 11.242306 18 C 6.484459 5.913626 5.553494 4.992485 11.045453 19 C 5.723408 5.400811 4.775230 4.964871 11.291843 20 C 4.792396 4.295014 3.551290 4.490833 11.405497 21 C 5.790025 4.342189 3.767399 2.407426 9.951372 22 C 7.091819 5.398526 5.049790 1.301108 8.877114 23 C 9.195612 7.255018 7.183385 2.306094 7.771034 24 C 9.308322 7.569651 7.258449 1.376635 6.866956 25 C 10.636905 8.983216 8.586844 2.458322 5.391330 26 C 11.812976 10.040190 9.744037 3.736337 4.832209 27 C 13.047814 11.342780 10.980693 4.875520 3.509434 28 C 13.225629 11.695231 11.193601 5.074033 2.595330 29 C 12.193924 10.809535 10.208902 4.227093 3.511474 30 C 10.866861 9.436267 8.869490 2.843552 4.834429 31 C 14.585140 13.101857 12.564239 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575387 16.179216 33 H 2.148496 3.228266 2.129973 7.348368 14.530863 34 H 5.852495 4.212298 4.460743 4.126794 11.210379 35 H 7.532163 6.996742 6.633723 5.386095 10.714035 36 H 6.045077 4.890407 4.045901 2.564175 9.715906 37 H 10.054736 8.032462 8.076551 3.348605 7.733897 38 H 11.852894 9.950628 9.785852 4.090257 5.633898 39 H 13.957024 12.179297 11.879611 5.838732 3.489486 40 H 12.512885 11.286688 10.589100 4.860449 3.493012 41 H 10.091029 8.812220 8.149550 2.474327 5.652045 42 H 3.932233 3.306802 2.067198 4.960434 12.152059 43 H 4.154949 2.790073 2.084567 5.113607 12.451407 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615601 1.517732 0.000000 15 C 4.681851 4.131584 2.686965 1.564595 0.000000 16 C 5.077796 5.052514 3.896767 2.591145 1.482953 17 C 5.836117 5.771491 4.998263 3.828769 2.454961 18 C 6.425266 5.926056 5.313557 4.369466 2.813820 19 C 5.884780 5.003779 4.510200 3.881146 2.424730 20 C 4.918005 3.924887 3.181534 2.682993 1.472790 21 C 5.489367 4.801846 2.599158 1.471908 1.581488 22 C 6.617940 6.182811 3.884371 2.622852 2.681231 23 C 8.507582 8.410321 6.087606 4.796176 4.887158 24 C 8.803449 8.386700 6.042101 4.837582 4.724329 25 C 10.204020 9.658346 7.322131 6.191090 5.954637 26 C 11.289094 10.874198 8.488285 7.335765 7.193655 27 C 12.581453 12.067347 9.695439 8.585973 8.361965 28 C 12.893214 12.179303 9.887168 8.853072 8.485718 29 C 11.962899 11.113520 8.911885 7.937472 7.471519 30 C 10.598372 9.810201 7.585627 6.568568 6.140784 31 C 14.290367 13.516417 11.247601 10.248094 9.841684 32 H 1.080138 3.134247 4.462508 4.878383 5.454754 33 H 3.148374 1.079562 2.878858 4.062269 4.430168 34 H 5.124389 5.452079 4.160404 2.760529 2.221777 35 H 7.493504 6.979365 6.341505 5.358496 3.797324 36 H 5.965619 4.905604 2.759031 2.181997 2.211434 37 H 9.279679 9.333737 7.032239 5.738104 5.863477 38 H 11.218056 10.984453 8.576477 7.390477 7.388055 39 H 13.433163 13.002945 10.602673 9.479148 9.311337 40 H 12.390453 11.395977 9.304446 8.417433 7.853859 41 H 9.922476 9.004657 6.886824 5.943947 5.411290 42 H 4.143975 2.666197 1.086726 2.175073 2.895060 43 H 3.901604 3.177457 1.093324 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761748 2.373264 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332495 0.000000 21 C 2.640449 3.725285 4.037632 3.619204 2.644905 22 C 3.104462 4.126686 4.620546 4.559298 3.864350 23 C 4.749755 5.577270 6.283846 6.593604 6.128679 24 C 4.828618 5.531304 5.926203 6.116905 5.737512 25 C 6.068908 6.585912 6.784545 7.001882 6.783420 26 C 7.182658 7.699657 8.008503 8.321958 8.109919 27 C 8.373304 8.778762 8.951092 9.268175 9.157097 28 C 8.609058 8.897380 8.840944 9.080517 9.074400 29 C 7.713269 7.962094 7.756828 7.894308 7.917212 30 C 6.403875 6.757180 6.652818 6.765768 6.685291 31 C 9.967018 10.179485 10.037251 10.281483 10.348279 32 H 5.613252 6.302828 7.021068 6.631283 5.766130 33 H 5.521181 6.145579 6.051210 4.955982 3.929540 34 H 1.082010 2.111355 3.399435 3.843460 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377472 4.349924 3.676560 2.713127 37 H 5.576315 6.348217 7.142804 7.558701 7.137745 38 H 7.278290 7.885858 8.377516 8.742647 8.450988 39 H 9.257473 9.672606 9.916364 10.283689 10.164984 40 H 8.175795 8.322907 7.931063 7.993946 8.109388 41 H 5.812472 6.128319 5.869783 5.857796 5.795268 42 H 4.299121 5.240869 5.257939 4.248733 2.947537 43 H 4.684613 5.885937 6.293352 5.539525 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092758 4.721746 3.032154 2.508934 1.400089 27 C 7.277183 5.973751 4.413337 3.780067 2.421859 28 C 7.448059 6.309129 5.212713 4.271646 2.796001 29 C 6.485982 5.518661 4.950502 3.764364 2.421356 30 C 5.126645 4.133745 3.767913 2.485200 1.399609 31 C 8.826253 7.727455 6.624511 5.707398 4.231768 32 H 6.316479 7.332819 9.050961 9.468567 10.898726 33 H 5.016050 6.466420 8.799976 8.614030 9.790200 34 H 2.971212 3.096393 4.332390 4.714754 6.047627 35 H 4.850395 5.234664 6.645131 6.196284 6.860750 36 H 1.085227 2.126333 4.476437 3.904943 4.939080 37 H 4.931834 3.482611 1.080050 2.210053 2.943450 38 H 6.288679 4.841543 2.741225 2.737983 2.161548 39 H 8.219743 6.866712 5.076362 4.654756 3.404988 40 H 6.946440 6.154465 5.889949 4.632262 3.404487 41 H 4.473650 3.736782 4.030950 2.675085 2.145756 42 H 2.759265 4.155368 6.491050 6.216740 7.364354 43 H 3.070925 4.102891 6.084190 6.130026 7.410166 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925189 13.244528 13.626105 12.746479 11.371691 33 H 11.060852 12.184975 12.180627 11.044750 9.796986 34 H 7.017624 8.281352 8.690370 7.937572 6.609351 35 H 8.038228 8.858718 8.655791 7.581725 6.610509 36 H 6.244450 7.311355 7.309762 6.235527 4.948753 37 H 2.926239 4.256595 5.285912 5.303284 4.303235 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405000 3.871143 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609020 9.726995 9.768403 8.695794 7.430427 43 H 8.481479 9.702590 9.978560 9.090949 7.778192 31 32 33 34 35 31 C 0.000000 32 H 15.036657 0.000000 33 H 13.469528 4.163366 0.000000 34 H 10.079689 5.524251 6.068540 0.000000 35 H 9.762647 8.060112 7.049514 4.189892 0.000000 36 H 8.627189 6.889808 4.887920 3.980461 5.092426 37 H 6.626446 9.743841 9.777981 5.032209 7.444351 38 H 4.584407 11.783614 11.266193 6.953026 8.479459 39 H 2.673774 14.058536 13.157752 9.085254 9.811630 40 H 2.675435 13.216638 11.232021 8.522277 7.679882 41 H 4.599264 10.741104 8.923796 6.170460 5.859679 42 H 11.075179 5.193274 2.573655 4.776636 6.230783 43 H 11.339730 4.807813 3.535397 4.762999 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585211 2.284109 0.000000 39 H 8.302914 4.712428 2.456400 0.000000 40 H 6.564850 6.320953 4.954605 4.299223 0.000000 41 H 4.165122 4.771864 4.293353 4.954500 2.479074 42 H 2.498140 7.499388 8.825804 10.684649 8.971266 43 H 3.209684 6.966422 8.491384 10.557110 9.544191 41 42 43 41 H 0.000000 42 H 6.631352 0.000000 43 H 7.174268 1.778603 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): 0.3240877 0.0641934 0.0618321 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 2862.2133800349 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 = 2862.1792878133 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000043 0.000025 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2676. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2330 1564. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2676. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2844 1759. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001195 -0.000000375 0.000000128 2 9 -0.000000166 -0.000001780 0.000000045 3 9 -0.000000970 0.000000843 -0.000000151 4 8 0.000000967 0.000000469 0.000000052 5 1 0.000001098 0.000000396 0.000000088 6 7 -0.000000070 0.000001592 -0.000000314 7 7 0.000001009 0.000001281 0.000000106 8 7 0.000000133 0.000001229 -0.000000143 9 7 -0.000000110 -0.000000005 0.000000070 10 7 -0.000000843 -0.000001010 -0.000000117 11 6 0.000000470 0.000000704 0.000000183 12 6 -0.000000172 0.000001369 0.000000472 13 6 0.000000208 0.000001312 -0.000000214 14 6 0.000000307 0.000000627 -0.000000063 15 6 -0.000000091 0.000000057 -0.000000281 16 6 -0.000000141 -0.000000604 -0.000000003 17 6 -0.000000570 -0.000001003 0.000000091 18 6 -0.000000997 -0.000001185 -0.000000014 19 6 -0.000001448 -0.000000249 -0.000000086 20 6 -0.000001322 0.000000165 -0.000000008 21 6 0.000000062 0.000000366 0.000000002 22 6 0.000000364 0.000000094 0.000000149 23 6 0.000001179 -0.000000452 0.000000037 24 6 0.000000517 -0.000000293 -0.000000000 25 6 0.000000235 -0.000000438 0.000000034 26 6 0.000000636 -0.000000672 -0.000000018 27 6 0.000000345 -0.000000775 0.000000074 28 6 -0.000000314 -0.000000816 -0.000000109 29 6 -0.000000777 -0.000000566 0.000000027 30 6 -0.000000458 -0.000000543 -0.000000068 31 6 -0.000000634 -0.000000925 0.000000145 32 1 0.000000897 0.000000821 -0.000000069 33 1 -0.000000680 0.000001829 -0.000000133 34 1 0.000000528 -0.000000848 0.000000077 35 1 -0.000001497 -0.000001420 -0.000000118 36 1 -0.000000367 0.000000857 -0.000000020 37 1 0.000001510 -0.000000779 0.000000115 38 1 0.000001136 -0.000000816 0.000000092 39 1 0.000000639 -0.000001043 0.000000077 40 1 -0.000001284 -0.000000435 -0.000000060 41 1 -0.000000782 -0.000000204 -0.000000061 42 1 -0.000000310 0.000001540 -0.000000021 43 1 0.000000567 0.000001681 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001829 RMS 0.000000707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000087 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= -1.23D-11 DEPred=-2.25D-11 R= 5.46D-01 Trust test= 5.46D-01 RLast= 8.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.43586248D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487806D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29373 R2 3.24114 -0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 -0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 0.00000 0.00000 -0.00000 -0.00000 2.95666 R22 2.78150 0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 0.00000 0.00000 -0.00000 -0.00000 2.80237 R24 2.78317 0.00000 0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 -0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 -0.00000 0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 -0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 -0.00000 0.00000 0.00000 0.00000 2.54470 R30 2.05629 -0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 -0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 0.00000 0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 -0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 -0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 -0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 -0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86619 0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 -0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 -0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 -0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 -0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 0.00000 0.00000 -0.00000 -0.00000 2.15754 A11 2.12358 0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 -0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 -0.00000 0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90441 0.00000 0.00000 -0.00000 -0.00000 1.90440 A18 1.95828 0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A20 1.90840 -0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 -0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 -0.00000 0.00000 0.00000 0.00000 2.01216 A23 2.00480 -0.00000 0.00000 -0.00000 -0.00000 2.00480 A24 2.11732 0.00000 0.00000 -0.00000 -0.00000 2.11732 A25 2.10779 0.00000 0.00000 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-0.00717 D96 3.13519 -0.00000 0.00000 0.00000 0.00000 3.13520 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.14000 D99 3.12396 0.00000 0.00000 0.00000 0.00000 3.12397 D100 -0.01126 0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13370 0.00000 0.00000 0.00000 0.00000 3.13371 D104 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.703441D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.676020 5.266833 7.282255 2 9 0 -1.112114 8.030615 3.892292 3 9 0 3.895924 9.710001 3.958769 4 8 0 3.114765 5.646226 4.846701 5 1 0 3.306554 5.419893 3.914983 6 7 0 5.274052 7.430759 0.934969 7 7 0 4.410493 6.014523 2.459412 8 7 0 4.980433 7.078956 3.073767 9 7 0 2.050539 7.512668 8.466843 10 7 0 -0.484232 9.387412 15.401869 11 6 0 4.610208 6.276192 1.179747 12 6 0 5.484010 7.909628 2.148406 13 6 0 4.949466 7.185146 4.522123 14 6 0 3.544696 6.939801 5.041680 15 6 0 2.434327 8.036705 4.932862 16 6 0 1.071799 7.565200 4.585949 17 6 0 0.122050 8.444058 4.215736 18 6 0 0.362451 9.864348 4.399358 19 6 0 1.650036 10.255205 4.347650 20 6 0 2.671535 9.404772 4.441707 21 6 0 3.085530 7.562546 6.293825 22 6 0 2.306347 6.890278 7.353257 23 6 0 1.026447 5.483191 8.854815 24 6 0 1.324907 6.728183 9.334694 25 6 0 0.937760 7.281964 10.646716 26 6 0 0.400362 6.469933 11.652727 27 6 0 0.030915 7.006665 12.875448 28 6 0 0.201085 8.375265 13.112406 29 6 0 0.743929 9.195429 12.117785 30 6 0 1.108034 8.648370 10.897404 31 6 0 -0.177966 8.935574 14.378820 32 1 0 4.264301 5.609183 0.403766 33 1 0 5.980202 8.834837 2.399876 34 1 0 0.846372 6.508840 4.649454 35 1 0 -0.458747 10.489139 4.744795 36 1 0 3.720740 8.340001 6.705881 37 1 0 0.459439 4.694652 9.327272 38 1 0 0.277532 5.404656 11.490580 39 1 0 -0.383125 6.371238 13.650012 40 1 0 0.876412 10.255201 12.304011 41 1 0 1.529357 9.276651 10.121831 42 1 0 5.323234 8.167797 4.797199 43 1 0 5.598917 6.417464 4.951350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186909 0.000000 3 F 5.976226 5.282537 0.000000 4 O 2.854093 4.945979 4.232363 0.000000 5 H 3.744408 5.132349 4.330623 0.977809 0.000000 6 N 7.610286 7.063193 4.029583 4.811313 4.098184 7 N 5.594301 6.051195 4.021120 2.741114 1.921186 8 N 5.649276 6.220512 2.980233 2.945629 2.502400 9 N 2.566571 5.585441 5.343824 4.209704 5.164950 10 N 9.358097 11.606270 12.257014 11.762687 12.730272 11 C 6.846084 6.571215 4.474841 4.009958 3.148694 12 C 6.916760 6.823828 3.006788 4.244657 3.749786 13 C 4.691876 6.152581 2.793243 2.416558 2.486744 14 C 3.363176 4.919028 2.995006 1.377024 1.906903 15 C 3.710373 3.695952 2.425911 2.486927 2.940164 16 C 3.594112 2.338214 3.601279 2.814989 3.169648 17 C 4.681145 1.341161 3.988830 4.145156 4.401942 18 C 5.583341 2.407080 3.564180 5.056471 5.353087 19 C 5.787611 3.575699 2.343607 4.861807 5.129474 20 C 5.116864 4.062777 1.351120 3.806197 4.069392 21 C 2.869496 4.858668 3.274262 2.401521 3.209159 22 C 1.742964 4.996450 4.690431 2.912735 3.870940 23 C 1.715138 5.974065 7.076093 4.522458 5.441033 24 C 2.543880 6.103699 6.663478 4.951393 5.917078 25 C 3.990661 7.098218 7.705501 6.407429 7.375278 26 C 4.709116 8.059011 9.050635 7.373497 8.331940 27 C 6.084176 9.113292 10.087294 8.707565 9.671484 28 C 6.769671 9.319538 9.961046 9.179273 10.147451 29 C 6.299604 8.512369 8.761815 8.431272 9.386569 30 C 4.982640 7.374433 7.552751 7.046335 8.000672 31 C 8.201106 10.566875 11.214891 10.607693 11.575568 32 H 7.357311 6.851203 5.439710 4.589388 3.644414 33 H 7.422551 7.292120 2.745955 4.936084 4.594103 34 H 3.026969 2.593214 4.474846 2.434874 2.788861 35 H 6.186146 2.682907 4.493112 6.019482 6.368935 36 H 3.735967 5.600757 3.074771 3.328689 4.060504 37 H 2.447357 6.567909 8.110733 5.294503 6.158321 38 H 4.436751 8.158478 9.399837 7.228372 8.158730 39 H 6.782929 9.924619 11.107556 9.500482 10.454166 40 H 7.123287 8.925247 8.891444 9.047891 9.983065 41 H 4.915622 6.880198 6.616024 6.597006 7.520504 42 H 5.281408 6.500106 2.262426 3.352329 3.520836 43 H 4.705975 6.982965 3.837473 2.603224 2.706314 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193099 6.625938 6.152858 0.000000 10 N 15.693232 14.242258 13.681142 7.618026 0.000000 11 C 1.354117 1.321324 2.090169 7.821927 15.424064 12 C 1.321297 2.200134 1.341603 7.202010 14.610204 13 C 3.610174 2.432206 1.452574 4.906308 12.358961 14 C 4.482944 2.876431 2.439957 3.780532 11.382292 15 C 4.941089 3.756649 3.294871 3.593178 10.951827 16 C 5.568363 4.251311 4.219070 4.002753 11.078168 17 C 6.191392 5.232405 5.174117 4.760090 11.242200 18 C 6.484457 5.913645 5.553501 4.992441 11.045342 19 C 5.723407 5.400830 4.775237 4.964842 11.291763 20 C 4.792393 4.295028 3.551295 4.490814 11.405451 21 C 5.790020 4.342192 3.767399 2.407426 9.951372 22 C 7.091813 5.398528 5.049790 1.301108 8.877115 23 C 9.195604 7.255017 7.183383 2.306093 7.771036 24 C 9.308315 7.569654 7.258452 1.376635 6.866957 25 C 10.636898 8.983220 8.586849 2.458322 5.391331 26 C 11.812975 10.040199 9.744051 3.736340 4.832210 27 C 13.047812 11.342789 10.980707 4.875523 3.509435 28 C 13.225622 11.695235 11.193609 5.074033 2.595330 29 C 12.193910 10.809535 10.208903 4.227090 3.511473 30 C 10.866848 9.436265 8.869489 2.843547 4.834429 31 C 14.585132 13.101862 12.564248 6.476292 1.159563 32 H 2.149399 2.100322 3.130811 8.575384 16.179205 33 H 2.148496 3.228266 2.129973 7.348365 14.530866 34 H 5.852494 4.212314 4.460749 4.126760 11.210313 35 H 7.532160 6.996761 6.633729 5.386050 10.713901 36 H 6.045074 4.890410 4.045901 2.564184 9.715919 37 H 10.054727 8.032459 8.076548 3.348605 7.733902 38 H 11.852900 9.950644 9.785873 4.090264 5.633898 39 H 13.957026 12.179309 11.879630 5.838735 3.489488 40 H 12.512867 11.286684 10.589096 4.860445 3.493011 41 H 10.091010 8.812213 8.149540 2.474318 5.652045 42 H 3.932234 3.306802 2.067199 4.960444 12.152084 43 H 4.154951 2.790066 2.084565 5.113624 12.451451 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480340 2.538729 0.000000 14 C 4.060815 3.615597 1.517732 0.000000 15 C 4.681852 4.131575 2.686965 1.564595 0.000000 16 C 5.077804 5.052510 3.896770 2.591145 1.482953 17 C 5.836132 5.771489 4.998267 3.828769 2.454960 18 C 6.425279 5.926052 5.313558 4.369466 2.813819 19 C 5.884792 5.003776 4.510204 3.881149 2.424733 20 C 4.918013 3.924883 3.181537 2.682994 1.472789 21 C 5.489366 4.801841 2.599157 1.471908 1.581490 22 C 6.617938 6.182807 3.884372 2.622852 2.681229 23 C 8.507577 8.410315 6.087606 4.796175 4.887154 24 C 8.803445 8.386697 6.042109 4.837584 4.724317 25 C 10.204016 9.658345 7.322144 6.191092 5.954618 26 C 11.289094 10.874205 8.488309 7.335772 7.193634 27 C 12.581452 12.067354 9.695465 8.585980 8.361941 28 C 12.893209 12.179303 9.887188 8.853074 8.485691 29 C 11.962890 11.113513 8.911895 7.937469 7.471493 30 C 10.598363 9.810192 7.585633 6.568564 6.140761 31 C 14.290362 13.516418 11.247623 10.248097 9.841654 32 H 1.080138 3.134247 4.462507 4.878383 5.454757 33 H 3.148375 1.079563 2.878859 4.062262 4.430154 34 H 5.124397 5.452076 4.160406 2.760529 2.221777 35 H 7.493517 6.979360 6.341507 5.358497 3.797325 36 H 5.965619 4.905601 2.759031 2.181998 2.211435 37 H 9.279672 9.333730 7.032237 5.738101 5.863475 38 H 11.218063 10.984467 8.576509 7.390490 7.388039 39 H 13.433165 13.002957 10.602704 9.479158 9.311312 40 H 12.390440 11.395965 9.304451 8.417427 7.853832 41 H 9.922462 9.004640 6.886819 5.943937 5.411269 42 H 4.143976 2.666198 1.086726 2.175073 2.895060 43 H 3.901601 3.177460 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761752 2.373266 1.346595 0.000000 20 C 2.442127 2.733844 2.354755 1.332495 0.000000 21 C 2.640447 3.725282 4.037630 3.619206 2.644906 22 C 3.104452 4.126672 4.620535 4.559293 3.864346 23 C 4.749741 5.577250 6.283830 6.593597 6.128673 24 C 4.828585 5.531258 5.926162 6.116878 5.737496 25 C 6.068862 6.585844 6.784480 7.001838 6.783393 26 C 7.182603 7.699575 8.008423 8.321905 8.109890 27 C 8.373243 8.778668 8.950998 9.268112 9.157062 28 C 8.608997 8.897287 8.840849 9.080451 9.074361 29 C 7.713216 7.962013 7.756744 7.894248 7.917175 30 C 6.403829 6.757114 6.652750 6.765719 6.685260 31 C 9.966953 10.179384 10.037147 10.281409 10.348237 32 H 5.613264 6.302847 7.021084 6.631299 5.766140 33 H 5.521170 6.145567 6.051194 4.955967 3.929527 34 H 1.082010 2.111356 3.399436 3.843464 3.429402 35 H 3.304122 2.190795 1.088143 2.158567 3.326616 36 H 3.480132 4.377467 4.349918 3.676558 2.713126 37 H 5.576304 6.348202 7.142793 7.558697 7.137741 38 H 7.278237 7.885778 8.377439 8.742599 8.450964 39 H 9.257407 9.672505 9.916264 10.283622 10.164948 40 H 8.175743 8.322829 7.930981 7.993884 8.109348 41 H 5.812436 6.128268 5.869731 5.857755 5.795239 42 H 4.299122 5.240871 5.257940 4.248735 2.947540 43 H 4.684615 5.885939 6.293352 5.539529 4.213468 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423368 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540543 1.475791 0.000000 26 C 6.092763 4.721749 3.032153 2.508935 1.400089 27 C 7.277186 5.973754 4.413338 3.780068 2.421860 28 C 7.448059 6.309130 5.212715 4.271647 2.796002 29 C 6.485978 5.518659 4.950505 3.764364 2.421356 30 C 5.126640 4.133741 3.767915 2.485200 1.399609 31 C 8.826253 7.727456 6.624514 5.707399 4.231769 32 H 6.316480 7.332818 9.050956 9.468562 10.898720 33 H 5.016043 6.466414 8.799969 8.614027 9.790199 34 H 2.971208 3.096381 4.332372 4.714720 6.047580 35 H 4.850395 5.234655 6.645117 6.196240 6.860676 36 H 1.085227 2.126335 4.476438 3.904950 4.939089 37 H 4.931832 3.482610 1.080050 2.210054 2.943451 38 H 6.288689 4.841550 2.741222 2.737985 2.161549 39 H 8.219749 6.866716 5.076361 4.654756 3.404989 40 H 6.946433 6.154461 5.889953 4.632262 3.404487 41 H 4.473641 3.736775 4.030953 2.675084 2.145756 42 H 2.759264 4.155370 6.491050 6.216749 7.364369 43 H 3.070923 4.102893 6.084192 6.130042 7.410192 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411825 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925185 13.244522 13.626096 12.746467 11.371680 33 H 11.060860 12.184984 12.180628 11.044742 9.796977 34 H 7.017569 8.281292 8.690311 7.937520 6.609307 35 H 8.038134 8.858607 8.655678 7.581629 6.610433 36 H 6.244466 7.311372 7.309774 6.235533 4.948756 37 H 2.926236 4.256594 5.285916 5.303290 4.303240 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155561 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084135 2.148045 41 H 3.390565 3.870474 3.394163 2.146468 1.083403 42 H 8.609046 9.727023 9.768425 8.695806 7.430434 43 H 8.481520 9.702636 9.978598 9.090973 7.778208 31 32 33 34 35 31 C 0.000000 32 H 15.036646 0.000000 33 H 13.469531 4.163366 0.000000 34 H 10.079626 5.524263 6.068531 0.000000 35 H 9.762522 8.060129 7.049498 4.189893 0.000000 36 H 8.627202 6.889809 4.887914 3.980457 5.092422 37 H 6.626450 9.743834 9.777974 5.032194 7.444343 38 H 4.584407 11.783616 11.266210 6.952972 8.479369 39 H 2.673774 14.058533 13.157766 9.085189 9.811510 40 H 2.675435 13.216623 11.232008 8.522228 7.679787 41 H 4.599265 10.741090 8.923778 6.170426 5.859624 42 H 11.075203 5.193275 2.573656 4.776637 6.230784 43 H 11.339772 4.807810 3.535405 4.763001 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549446 0.000000 38 H 6.585232 2.284097 0.000000 39 H 8.302933 4.712424 2.456399 0.000000 40 H 6.564851 6.320961 4.954605 4.299222 0.000000 41 H 4.165116 4.771872 4.293353 4.954500 2.479074 42 H 2.498140 7.499387 8.825837 10.684683 8.971271 43 H 3.209684 6.966421 8.491434 10.557163 9.544208 41 42 43 41 H 0.000000 42 H 6.631347 0.000000 43 H 7.174270 1.778604 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): 0.3240893 0.0641937 0.0618322 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 2862.2147615910 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 = 2862.1806693459 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000059 -0.000033 0.000025 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 945. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3307 1205. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 945. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3307 1205. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001254 -0.000000013 0.000000039 2 9 -0.000000273 -0.000001759 0.000000011 3 9 -0.000001218 0.000000610 -0.000000054 4 8 0.000000975 0.000000260 0.000000142 5 1 0.000000989 0.000000641 -0.000000066 6 7 0.000000266 0.000001023 0.000000283 7 7 0.000000521 0.000000820 0.000000125 8 7 0.000000279 0.000001072 -0.000000164 9 7 0.000000187 0.000000039 -0.000000013 10 7 -0.000000814 -0.000001079 0.000000057 11 6 0.000000623 0.000001416 -0.000000254 12 6 -0.000000427 0.000001953 -0.000000404 13 6 0.000000256 0.000001358 0.000000148 14 6 0.000000502 0.000000662 0.000000205 15 6 -0.000000554 -0.000000077 0.000000415 16 6 0.000000270 -0.000000827 -0.000000007 17 6 -0.000000520 -0.000001206 -0.000000173 18 6 -0.000001393 -0.000000715 -0.000000121 19 6 -0.000001453 -0.000000788 -0.000000018 20 6 -0.000000473 0.000000430 -0.000000234 21 6 -0.000000062 0.000000730 -0.000000269 22 6 0.000000305 0.000000021 -0.000000131 23 6 0.000000875 -0.000000630 0.000000338 24 6 0.000000467 -0.000000422 0.000000018 25 6 0.000000133 -0.000000657 0.000000016 26 6 0.000000563 -0.000000811 0.000000251 27 6 0.000000379 -0.000001259 -0.000000132 28 6 -0.000000345 -0.000000669 0.000000141 29 6 -0.000000650 -0.000000441 -0.000000306 30 6 -0.000000517 -0.000000035 0.000000089 31 6 -0.000000563 -0.000000849 -0.000000233 32 1 0.000001000 0.000000854 0.000000218 33 1 -0.000000719 0.000001676 -0.000000116 34 1 0.000000537 -0.000000611 0.000000063 35 1 -0.000001499 -0.000001455 -0.000000008 36 1 -0.000000388 0.000000641 -0.000000048 37 1 0.000001539 -0.000000737 0.000000117 38 1 0.000001207 -0.000000702 0.000000136 39 1 0.000000757 -0.000001057 0.000000064 40 1 -0.000001314 -0.000000482 -0.000000110 41 1 -0.000000894 -0.000000224 0.000000038 42 1 -0.000000334 0.000001523 -0.000000110 43 1 0.000000524 0.000001776 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001953 RMS 0.000000718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000096 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= 9.55D-12 DEPred=-3.70D-11 R=-2.58D-01 Trust test=-2.58D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.44176460D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487772D-03 Quartic linear search produced a step of -0.60083. Iteration 1 RMS(Cart)= 0.00002428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 -0.00000 -0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 -0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 -0.00000 0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 -0.00000 0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 -0.00000 0.00000 -0.00000 2.49689 R9 2.56006 0.00000 -0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 -0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 -0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 -0.00000 0.00000 2.19126 R16 2.04117 -0.00000 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A6 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 -0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 0.00000 -0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 -0.00000 0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 -0.00000 0.00000 -0.00000 2.12359 A12 1.92772 -0.00000 -0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 -0.00000 0.00000 2.21125 A14 2.14420 0.00000 -0.00000 0.00000 0.00000 2.14420 A15 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 -0.00000 -0.00000 -0.00000 -0.00000 1.88721 A17 1.90440 -0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 -0.00000 -0.00000 0.00000 0.00000 1.87749 A20 1.90840 0.00000 -0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 0.00000 0.00000 0.00000 0.00000 1.97400 A22 2.01216 -0.00000 -0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 0.00000 0.00000 -0.00000 -0.00000 2.00480 A24 2.11732 -0.00000 0.00000 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-3.13890 D112 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.985931D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675974 5.266852 7.282242 2 9 0 -1.112110 8.030608 3.892242 3 9 0 3.895923 9.709998 3.958762 4 8 0 3.114760 5.646228 4.846707 5 1 0 3.306547 5.419897 3.914987 6 7 0 5.274083 7.430752 0.934985 7 7 0 4.410495 6.014526 2.459422 8 7 0 4.980439 7.078956 3.073780 9 7 0 2.050528 7.512673 8.466844 10 7 0 -0.484185 9.387391 15.401898 11 6 0 4.610226 6.276191 1.179759 12 6 0 5.484032 7.909622 2.148422 13 6 0 4.949461 7.185149 4.522136 14 6 0 3.544688 6.939805 5.041683 15 6 0 2.434319 8.036706 4.932852 16 6 0 1.071795 7.565198 4.585925 17 6 0 0.122049 8.444054 4.215700 18 6 0 0.362445 9.864345 4.399322 19 6 0 1.650030 10.255201 4.347625 20 6 0 2.671530 9.404771 4.441693 21 6 0 3.085510 7.562554 6.293822 22 6 0 2.306322 6.890287 7.353252 23 6 0 1.026410 5.483206 8.854806 24 6 0 1.324890 6.728190 9.334692 25 6 0 0.937756 7.281966 10.646720 26 6 0 0.400381 6.469929 11.652738 27 6 0 0.030948 7.006655 12.875466 28 6 0 0.201107 8.375256 13.112423 29 6 0 0.743928 9.195427 12.117795 30 6 0 1.108021 8.648374 10.897408 31 6 0 -0.177930 8.935559 14.378843 32 1 0 4.264321 5.609183 0.403776 33 1 0 5.980229 8.834827 2.399896 34 1 0 0.846369 6.508838 4.649429 35 1 0 -0.458755 10.489135 4.744751 36 1 0 3.720717 8.340010 6.705880 37 1 0 0.459392 4.694673 9.327259 38 1 0 0.277563 5.404650 11.490592 39 1 0 -0.383074 6.371222 13.650035 40 1 0 0.876403 10.255200 12.304021 41 1 0 1.529326 9.276660 10.121830 42 1 0 5.323226 8.167802 4.797212 43 1 0 5.598911 6.417470 4.951370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186894 0.000000 3 F 5.976223 5.282535 0.000000 4 O 2.854095 4.945978 4.232362 0.000000 5 H 3.744409 5.132335 4.330618 0.977809 0.000000 6 N 7.610290 7.063191 4.029581 4.811317 4.098188 7 N 5.594302 6.051176 4.021109 2.741114 1.921186 8 N 5.649279 6.220504 2.980227 2.945630 2.502402 9 N 2.566571 5.585474 5.343830 4.209703 5.164949 10 N 9.358096 11.606349 12.257030 11.762685 12.730271 11 C 6.846086 6.571200 4.474832 4.009960 3.148697 12 C 6.916765 6.823828 3.006788 4.244660 3.749790 13 C 4.691883 6.152578 2.793241 2.416558 2.486747 14 C 3.363178 4.919028 2.995006 1.377024 1.906902 15 C 3.710365 3.695953 2.425911 2.486927 2.940157 16 C 3.594099 2.338214 3.601278 2.814988 3.169636 17 C 4.681130 1.341161 3.988829 4.145156 4.401929 18 C 5.583326 2.407080 3.564180 5.056471 5.353077 19 C 5.787597 3.575697 2.343607 4.861805 5.129463 20 C 5.116857 4.062777 1.351119 3.806197 4.069384 21 C 2.869497 4.858670 3.274262 2.401521 3.209158 22 C 1.742964 4.996459 4.690433 2.912735 3.870938 23 C 1.715139 5.974075 7.076095 4.522459 5.441033 24 C 2.543880 6.103731 6.663484 4.951393 5.917077 25 C 3.990660 7.098268 7.705510 6.407429 7.375277 26 C 4.709116 8.059073 9.050643 7.373493 8.331936 27 C 6.084175 9.113363 10.087304 8.707562 9.671480 28 C 6.769670 9.319607 9.961060 9.179272 10.147450 29 C 6.299602 8.512427 8.761831 8.431274 9.386570 30 C 4.982639 7.374481 7.552764 7.046337 8.000674 31 C 8.201105 10.566950 11.214906 10.607692 11.575567 32 H 7.357311 6.851183 5.439699 4.589390 3.644415 33 H 7.422558 7.292129 2.745965 4.936088 4.594108 34 H 3.026958 2.593214 4.474844 2.434874 2.788849 35 H 6.186127 2.682909 4.493112 6.019481 6.368923 36 H 3.735969 5.600760 3.074772 3.328689 4.060503 37 H 2.447357 6.567915 8.110733 5.294505 6.158322 38 H 4.436750 8.158540 9.399841 7.228365 8.158723 39 H 6.782928 9.924696 11.107566 9.500476 10.454161 40 H 7.123286 8.925303 8.891462 9.047895 9.983068 41 H 4.915621 6.880233 6.616039 6.597011 7.520508 42 H 5.281414 6.500104 2.262424 3.352329 3.520838 43 H 4.705987 6.982963 3.837471 2.603224 2.706321 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193102 6.625935 6.152855 0.000000 10 N 15.693237 14.242254 13.681136 7.618026 0.000000 11 C 1.354117 1.321324 2.090169 7.821927 15.424067 12 C 1.321297 2.200134 1.341603 7.202012 14.610203 13 C 3.610174 2.432207 1.452574 4.906303 12.358949 14 C 4.482947 2.876428 2.439956 3.780531 11.382291 15 C 4.941092 3.756640 3.294869 3.593188 10.951846 16 C 5.568363 4.251296 4.219065 4.002775 11.078209 17 C 6.191391 5.232388 5.174111 4.760118 11.242261 18 C 6.484458 5.913630 5.553496 4.992466 11.045404 19 C 5.723407 5.400815 4.775232 4.964859 11.291808 20 C 4.792394 4.295015 3.551290 4.490826 11.405478 21 C 5.790023 4.342188 3.767399 2.407426 9.951372 22 C 7.091817 5.398525 5.049790 1.301108 8.877114 23 C 9.195609 7.255017 7.183385 2.306094 7.771034 24 C 9.308319 7.569651 7.258450 1.376635 6.866956 25 C 10.636902 8.983216 8.586846 2.458322 5.391331 26 C 11.812975 10.040193 9.744042 3.736338 4.832209 27 C 13.047813 11.342783 10.980698 4.875521 3.509434 28 C 13.225626 11.695231 11.193604 5.074033 2.595330 29 C 12.193918 10.809534 10.208902 4.227092 3.511473 30 C 10.866856 9.436265 8.869490 2.843550 4.834429 31 C 14.585137 13.101858 12.564243 6.476292 1.159563 32 H 2.149399 2.100321 3.130811 8.575384 16.179210 33 H 2.148496 3.228266 2.129973 7.348367 14.530865 34 H 5.852493 4.212300 4.460744 4.126783 11.210354 35 H 7.532162 6.996746 6.633724 5.386075 10.713975 36 H 6.045075 4.890407 4.045901 2.564178 9.715911 37 H 10.054733 8.032460 8.076551 3.348605 7.733898 38 H 11.852896 9.950634 9.785860 4.090259 5.633898 39 H 13.957025 12.179301 11.879618 5.838733 3.489487 40 H 12.512877 11.286685 10.589098 4.860448 3.493012 41 H 10.091021 8.812216 8.149546 2.474324 5.652045 42 H 3.932233 3.306802 2.067198 4.960438 12.152069 43 H 4.154949 2.790072 2.084566 5.113614 12.451427 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480340 2.538729 0.000000 14 C 4.060815 3.615600 1.517732 0.000000 15 C 4.681848 4.131580 2.686965 1.564595 0.000000 16 C 5.077795 5.052513 3.896768 2.591145 1.482953 17 C 5.836120 5.771491 4.998265 3.828769 2.454961 18 C 6.425268 5.926056 5.313557 4.369466 2.813819 19 C 5.884782 5.003779 4.510202 3.881147 2.424731 20 C 4.918005 3.924886 3.181535 2.682993 1.472789 21 C 5.489365 4.801844 2.599158 1.471908 1.581489 22 C 6.617938 6.182810 3.884372 2.622852 2.681230 23 C 8.507579 8.410319 6.087608 4.796176 4.887155 24 C 8.803447 8.386699 6.042105 4.837583 4.724324 25 C 10.204018 9.658346 7.322137 6.191091 5.954630 26 C 11.289093 10.874201 8.488295 7.335768 7.193647 27 C 12.581452 12.067350 9.695450 8.585976 8.361956 28 C 12.893211 12.179303 9.887177 8.853073 8.485707 29 C 11.962894 11.113518 8.911889 7.937471 7.471509 30 C 10.598367 9.810198 7.585630 6.568566 6.140775 31 C 14.290364 13.516418 11.247611 10.248096 9.841672 32 H 1.080138 3.134247 4.462507 4.878382 5.454751 33 H 3.148375 1.079562 2.878858 4.062267 4.430164 34 H 5.124388 5.452078 4.160405 2.760529 2.221777 35 H 7.493506 6.979365 6.341505 5.358495 3.797324 36 H 5.965618 4.905603 2.759032 2.181998 2.211434 37 H 9.279676 9.333735 7.032240 5.738103 5.863474 38 H 11.218058 10.984459 8.576490 7.390482 7.388048 39 H 13.433163 13.002950 10.602686 9.479152 9.311327 40 H 12.390446 11.395972 9.304448 8.417431 7.853849 41 H 9.922469 9.004650 6.886822 5.943944 5.411283 42 H 4.143975 2.666197 1.086726 2.175073 2.895060 43 H 3.901603 3.177457 1.093324 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761750 2.373265 1.346594 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640448 3.725283 4.037630 3.619204 2.644905 22 C 3.104458 4.126679 4.620539 4.559294 3.864347 23 C 4.749746 5.577257 6.283834 6.593597 6.128675 24 C 4.828605 5.531284 5.926183 6.116892 5.737505 25 C 6.068890 6.585883 6.784516 7.001862 6.783409 26 C 7.182635 7.699622 8.008467 8.321934 8.109907 27 C 8.373280 8.778722 8.951050 9.268147 9.157083 28 C 8.609033 8.897341 8.840902 9.080488 9.074384 29 C 7.713248 7.962060 7.756791 7.894282 7.917197 30 C 6.403857 6.757152 6.652788 6.765746 6.685278 31 C 9.966992 10.179442 10.037205 10.281451 10.348262 32 H 5.613252 6.302831 7.021070 6.631285 5.766129 33 H 5.521179 6.145577 6.051207 4.955980 3.929537 34 H 1.082010 2.111355 3.399435 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326616 36 H 3.480134 4.377469 4.349919 3.676557 2.713126 37 H 5.576307 6.348205 7.142792 7.558694 7.137740 38 H 7.278268 7.885824 8.377481 8.742625 8.450978 39 H 9.257446 9.672563 9.916320 10.283659 10.164969 40 H 8.175775 8.322875 7.931028 7.993919 8.109372 41 H 5.812459 6.128298 5.869760 5.857778 5.795257 42 H 4.299121 5.240870 5.257939 4.248733 2.947538 43 H 4.684614 5.885938 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092760 4.721747 3.032154 2.508934 1.400089 27 C 7.277184 5.973752 4.413337 3.780067 2.421860 28 C 7.448059 6.309130 5.212714 4.271647 2.796002 29 C 6.485980 5.518661 4.950503 3.764364 2.421356 30 C 5.126643 4.133743 3.767913 2.485200 1.399609 31 C 8.826253 7.727456 6.624512 5.707399 4.231768 32 H 6.316478 7.332817 9.050958 9.468564 10.898722 33 H 5.016048 6.466418 8.799974 8.614030 9.790201 34 H 2.971211 3.096389 4.332381 4.714741 6.047609 35 H 4.850393 5.234657 6.645117 6.196261 6.860715 36 H 1.085227 2.126334 4.476438 3.904945 4.939083 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288683 4.841546 2.741224 2.737984 2.161548 39 H 8.219746 6.866714 5.076361 4.654756 3.404989 40 H 6.946437 6.154464 5.889950 4.632262 3.404487 41 H 4.473646 3.736779 4.030951 2.675084 2.145756 42 H 2.759265 4.155369 6.491051 6.216744 7.364360 43 H 3.070925 4.102893 6.084194 6.130034 7.410178 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925186 13.244524 13.626099 12.746472 11.371685 33 H 11.060856 12.184980 12.180628 11.044748 9.796984 34 H 7.017603 8.281329 8.690348 7.937553 6.609335 35 H 8.038185 8.858668 8.655740 7.581682 6.610474 36 H 6.244456 7.311362 7.309766 6.235529 4.948754 37 H 2.926238 4.256594 5.285913 5.303286 4.303236 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609031 9.727007 9.768412 8.695799 7.430430 43 H 8.481497 9.702610 9.978577 9.090960 7.778200 31 32 33 34 35 31 C 0.000000 32 H 15.036651 0.000000 33 H 13.469530 4.163366 0.000000 34 H 10.079665 5.524251 6.068538 0.000000 35 H 9.762591 8.060115 7.049511 4.189892 0.000000 36 H 8.627194 6.889807 4.887918 3.980460 5.092421 37 H 6.626447 9.743837 9.777980 5.032200 7.444338 38 H 4.584407 11.783614 11.266200 6.953005 8.479417 39 H 2.673774 14.058534 13.157759 9.085229 9.811576 40 H 2.675435 13.216630 11.232017 8.522260 7.679840 41 H 4.599264 10.741097 8.923790 6.170449 5.859653 42 H 11.075189 5.193274 2.573655 4.776636 6.230783 43 H 11.339749 4.807813 3.535398 4.763000 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549446 0.000000 38 H 6.585219 2.284105 0.000000 39 H 8.302922 4.712426 2.456400 0.000000 40 H 6.564850 6.320955 4.954605 4.299223 0.000000 41 H 4.165119 4.771866 4.293353 4.954500 2.479074 42 H 2.498141 7.499389 8.825818 10.684664 8.971268 43 H 3.209686 6.966426 8.491406 10.557133 9.544199 41 42 43 41 H 0.000000 42 H 6.631350 0.000000 43 H 7.174270 1.778603 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): 0.3240885 0.0641935 0.0618321 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 2862.2141553921 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 = 2862.1800631529 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000019 -0.000008 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000034 0.000019 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2303 1574. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2350 1836. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001232 -0.000000176 0.000000128 2 9 -0.000000249 -0.000001784 0.000000021 3 9 -0.000001161 0.000000731 -0.000000094 4 8 0.000000938 0.000000429 0.000000104 5 1 0.000001101 0.000000486 0.000000021 6 7 0.000000022 0.000001231 0.000000091 7 7 0.000000708 0.000000845 0.000000012 8 7 0.000000271 0.000001268 0.000000072 9 7 0.000000029 0.000000047 -0.000000121 10 7 -0.000000803 -0.000001047 -0.000000007 11 6 0.000000700 0.000001192 -0.000000090 12 6 -0.000000319 0.000001645 -0.000000277 13 6 0.000000114 0.000001355 0.000000070 14 6 0.000000313 0.000000658 0.000000046 15 6 -0.000000247 0.000000039 0.000000063 16 6 0.000000010 -0.000000654 -0.000000020 17 6 -0.000000522 -0.000001150 -0.000000033 18 6 -0.000001220 -0.000000964 -0.000000059 19 6 -0.000001431 -0.000000455 -0.000000072 20 6 -0.000000824 0.000000248 -0.000000097 21 6 0.000000028 0.000000466 -0.000000027 22 6 0.000000356 0.000000100 -0.000000025 23 6 0.000001083 -0.000000572 0.000000117 24 6 0.000000450 -0.000000375 0.000000066 25 6 0.000000192 -0.000000505 0.000000037 26 6 0.000000546 -0.000000734 0.000000120 27 6 0.000000372 -0.000000840 0.000000033 28 6 -0.000000329 -0.000000751 0.000000047 29 6 -0.000000767 -0.000000566 -0.000000004 30 6 -0.000000461 -0.000000315 0.000000022 31 6 -0.000000589 -0.000000950 -0.000000176 32 1 0.000000969 0.000000836 0.000000101 33 1 -0.000000702 0.000001783 -0.000000082 34 1 0.000000526 -0.000000756 0.000000042 35 1 -0.000001504 -0.000001428 -0.000000059 36 1 -0.000000375 0.000000742 -0.000000045 37 1 0.000001514 -0.000000790 0.000000144 38 1 0.000001159 -0.000000792 0.000000092 39 1 0.000000701 -0.000001046 0.000000051 40 1 -0.000001281 -0.000000476 -0.000000091 41 1 -0.000000815 -0.000000203 -0.000000055 42 1 -0.000000307 0.000001550 -0.000000074 43 1 0.000000571 0.000001681 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001784 RMS 0.000000701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000044 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= -5.14D-11 DEPred=-2.99D-11 R= 1.72D+00 Trust test= 1.72D+00 RLast= 8.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-2.97489804D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487797D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 0.00000 0.00000 3.29372 R2 3.24114 0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 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R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 -0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 -0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 0.00000 0.00000 0.00000 0.00000 1.55291 A2 1.86620 -0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 -0.00000 0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 -0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.300870D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675981 5.266850 7.282242 2 9 0 -1.112116 8.030612 3.892250 3 9 0 3.895916 9.710001 3.958754 4 8 0 3.114758 5.646231 4.846704 5 1 0 3.306553 5.419897 3.914987 6 7 0 5.274085 7.430744 0.934983 7 7 0 4.410509 6.014517 2.459425 8 7 0 4.980441 7.078955 3.073779 9 7 0 2.050523 7.512675 8.466840 10 7 0 -0.484180 9.387389 15.401899 11 6 0 4.610240 6.276178 1.179761 12 6 0 5.484027 7.909622 2.148419 13 6 0 4.949459 7.185153 4.522135 14 6 0 3.544686 6.939808 5.041681 15 6 0 2.434316 8.036709 4.932851 16 6 0 1.071791 7.565201 4.585926 17 6 0 0.122044 8.444057 4.215705 18 6 0 0.362441 9.864348 4.399330 19 6 0 1.650025 10.255204 4.347629 20 6 0 2.671526 9.404774 4.441692 21 6 0 3.085507 7.562557 6.293820 22 6 0 2.306321 6.890289 7.353250 23 6 0 1.026416 5.483204 8.854806 24 6 0 1.324889 6.728191 9.334690 25 6 0 0.937755 7.281966 10.646719 26 6 0 0.400371 6.469930 11.652733 27 6 0 0.030938 7.006656 12.875461 28 6 0 0.201108 8.375256 13.112422 29 6 0 0.743937 9.195425 12.117798 30 6 0 1.108029 8.648372 10.897410 31 6 0 -0.177927 8.935558 14.378843 32 1 0 4.264344 5.609163 0.403781 33 1 0 5.980215 8.834833 2.399889 34 1 0 0.846366 6.508840 4.649427 35 1 0 -0.458758 10.489137 4.744765 36 1 0 3.720714 8.340013 6.705879 37 1 0 0.459403 4.694667 9.327261 38 1 0 0.277543 5.404653 11.490583 39 1 0 -0.383090 6.371225 13.650028 40 1 0 0.876420 10.255196 12.304027 41 1 0 1.529341 9.276657 10.121835 42 1 0 5.323222 8.167808 4.797209 43 1 0 5.598910 6.417477 4.951373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186898 0.000000 3 F 5.976226 5.282534 0.000000 4 O 2.854095 4.945980 4.232362 0.000000 5 H 3.744409 5.132347 4.330619 0.977809 0.000000 6 N 7.610289 7.063203 4.029585 4.811314 4.098184 7 N 5.594303 6.051200 4.021119 2.741114 1.921185 8 N 5.649278 6.220514 2.980232 2.945629 2.502399 9 N 2.566571 5.585465 5.343834 4.209703 5.164950 10 N 9.358096 11.606342 12.257034 11.762685 12.730271 11 C 6.846086 6.571224 4.474841 4.009958 3.148694 12 C 6.916762 6.823832 3.006788 4.244657 3.749785 13 C 4.691880 6.152581 2.793243 2.416558 2.486745 14 C 3.363177 4.919029 2.995007 1.377024 1.906903 15 C 3.710368 3.695953 2.425912 2.486927 2.940161 16 C 3.594104 2.338214 3.601277 2.814989 3.169645 17 C 4.681134 1.341161 3.988828 4.145157 4.401940 18 C 5.583328 2.407081 3.564180 5.056471 5.353086 19 C 5.787599 3.575697 2.343607 4.861805 5.129469 20 C 5.116860 4.062777 1.351119 3.806197 4.069389 21 C 2.869497 4.858668 3.274265 2.401521 3.209159 22 C 1.742964 4.996456 4.690436 2.912735 3.870939 23 C 1.715139 5.974075 7.076099 4.522459 5.441034 24 C 2.543880 6.103725 6.663488 4.951393 5.917078 25 C 3.990660 7.098260 7.705514 6.407429 7.375278 26 C 4.709116 8.059059 9.050647 7.373494 8.331938 27 C 6.084175 9.113350 10.087308 8.707562 9.671482 28 C 6.769670 9.319599 9.961064 9.179272 10.147451 29 C 6.299603 8.512424 8.761835 8.431273 9.386571 30 C 4.982640 7.374479 7.552769 7.046336 8.000675 31 C 8.201105 10.566942 11.214910 10.607691 11.575567 32 H 7.357312 6.851215 5.439711 4.589389 3.644414 33 H 7.422554 7.292124 2.745957 4.936084 4.594102 34 H 3.026965 2.593214 4.474842 2.434874 2.788856 35 H 6.186128 2.682910 4.493112 6.019481 6.368932 36 H 3.735968 5.600758 3.074778 3.328689 4.060503 37 H 2.447357 6.567918 8.110738 5.294505 6.158323 38 H 4.436750 8.158522 9.399846 7.228367 8.158725 39 H 6.782928 9.924680 11.107570 9.500477 10.454163 40 H 7.123287 8.925304 8.891466 9.047894 9.983069 41 H 4.915622 6.880236 6.616043 6.597010 7.520508 42 H 5.281412 6.500104 2.262425 3.352329 3.520836 43 H 4.705982 6.982966 3.837473 2.603226 2.706319 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193103 6.625938 6.152856 0.000000 10 N 15.693238 14.242257 13.681136 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821931 15.424071 12 C 1.321297 2.200134 1.341604 7.202011 14.610203 13 C 3.610174 2.432207 1.452574 4.906302 12.358946 14 C 4.482946 2.876432 2.439957 3.780531 11.382290 15 C 4.941096 3.756652 3.294873 3.593187 10.951846 16 C 5.568369 4.251313 4.219071 4.002771 11.078208 17 C 6.191403 5.232411 5.174120 4.760111 11.242256 18 C 6.484472 5.913653 5.553506 4.992457 11.045396 19 C 5.723420 5.400835 4.775240 4.964853 11.291803 20 C 4.792402 4.295031 3.551297 4.490824 11.405478 21 C 5.790024 4.342193 3.767400 2.407426 9.951371 22 C 7.091817 5.398529 5.049790 1.301108 8.877114 23 C 9.195608 7.255018 7.183384 2.306094 7.771035 24 C 9.308320 7.569654 7.258450 1.376635 6.866956 25 C 10.636903 8.983219 8.586846 2.458322 5.391331 26 C 11.812977 10.040196 9.744044 3.736339 4.832209 27 C 13.047814 11.342786 10.980700 4.875522 3.509434 28 C 13.225628 11.695234 11.193604 5.074033 2.595330 29 C 12.193920 10.809537 10.208902 4.227091 3.511473 30 C 10.866857 9.436268 8.869489 2.843549 4.834428 31 C 14.585138 13.101861 12.564243 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575389 16.179216 33 H 2.148496 3.228266 2.129973 7.348365 14.530863 34 H 5.852495 4.212313 4.460747 4.126781 11.210355 35 H 7.532178 6.996769 6.633734 5.386062 10.713963 36 H 6.045078 4.890411 4.045902 2.564179 9.715910 37 H 10.054731 8.032460 8.076549 3.348605 7.733900 38 H 11.852897 9.950637 9.785863 4.090261 5.633897 39 H 13.957026 12.179303 11.879620 5.838734 3.489487 40 H 12.512879 11.286689 10.589097 4.860446 3.493012 41 H 10.091023 8.812220 8.149544 2.474321 5.652045 42 H 3.932234 3.306802 2.067198 4.960439 12.152068 43 H 4.154950 2.790068 2.084566 5.113611 12.451420 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480340 2.538729 0.000000 14 C 4.060817 3.615598 1.517732 0.000000 15 C 4.681858 4.131579 2.686965 1.564594 0.000000 16 C 5.077810 5.052513 3.896770 2.591146 1.482953 17 C 5.836142 5.771495 4.998267 3.828770 2.454961 18 C 6.425293 5.926061 5.313558 4.369466 2.813819 19 C 5.884803 5.003783 4.510202 3.881146 2.424730 20 C 4.918019 3.924887 3.181535 2.682993 1.472790 21 C 5.489369 4.801843 2.599157 1.471908 1.581489 22 C 6.617941 6.182809 3.884371 2.622852 2.681230 23 C 8.507580 8.410317 6.087605 4.796176 4.887157 24 C 8.803449 8.386698 6.042103 4.837583 4.724324 25 C 10.204021 9.658346 7.322136 6.191091 5.954630 26 C 11.289095 10.874202 8.488296 7.335769 7.193646 27 C 12.581454 12.067351 9.695451 8.585977 8.361955 28 C 12.893214 12.179303 9.887175 8.853072 8.485707 29 C 11.962899 11.113517 8.911885 7.937470 7.471510 30 C 10.598372 9.810196 7.585626 6.568565 6.140777 31 C 14.290367 13.516417 11.247608 10.248095 9.841672 32 H 1.080138 3.134247 4.462507 4.878385 5.454764 33 H 3.148375 1.079562 2.878859 4.062264 4.430157 34 H 5.124398 5.452075 4.160405 2.760530 2.221777 35 H 7.493532 6.979370 6.341505 5.358494 3.797323 36 H 5.965622 4.905604 2.759031 2.181998 2.211434 37 H 9.279675 9.333732 7.032237 5.738103 5.863477 38 H 11.218060 10.984461 8.576494 7.390485 7.388047 39 H 13.433165 13.002951 10.602688 9.479153 9.311326 40 H 12.390451 11.395970 9.304443 8.417429 7.853851 41 H 9.922474 9.004648 6.886816 5.943941 5.411285 42 H 4.143976 2.666197 1.086726 2.175073 2.895058 43 H 3.901601 3.177460 1.093325 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640448 3.725281 4.037627 3.619201 2.644906 22 C 3.104457 4.126675 4.620535 4.559291 3.864348 23 C 4.749749 5.577257 6.283833 6.593597 6.128677 24 C 4.828604 5.531279 5.926177 6.116888 5.737505 25 C 6.068888 6.585877 6.784508 7.001857 6.783409 26 C 7.182631 7.699612 8.008456 8.321927 8.109906 27 C 8.373276 8.778712 8.951039 9.268140 9.157081 28 C 8.609032 8.897335 8.840894 9.080483 9.074384 29 C 7.713249 7.962058 7.756787 7.894280 7.917198 30 C 6.403859 6.757151 6.652784 6.765744 6.685280 31 C 9.966991 10.179436 10.037197 10.281446 10.348262 32 H 5.613271 6.302860 7.021101 6.631312 5.766148 33 H 5.521172 6.145572 6.051202 4.955974 3.929530 34 H 1.082010 2.111355 3.399436 3.843461 3.429401 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480133 4.377467 4.349916 3.676554 2.713127 37 H 5.576311 6.348208 7.142794 7.558696 7.137744 38 H 7.278262 7.885811 8.377467 8.742617 8.450976 39 H 9.257441 9.672551 9.916307 10.283651 10.164967 40 H 8.175777 8.322876 7.931026 7.993919 8.109374 41 H 5.812463 6.128301 5.869761 5.857779 5.795259 42 H 4.299121 5.240869 5.257937 4.248731 2.947536 43 H 4.684616 5.885940 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540543 1.475791 0.000000 26 C 6.092761 4.721748 3.032154 2.508935 1.400089 27 C 7.277185 5.973753 4.413338 3.780067 2.421860 28 C 7.448059 6.309130 5.212715 4.271647 2.796002 29 C 6.485979 5.518660 4.950504 3.764364 2.421356 30 C 5.126642 4.133743 3.767915 2.485200 1.399609 31 C 8.826252 7.727455 6.624513 5.707399 4.231768 32 H 6.316484 7.332821 9.050960 9.468567 10.898727 33 H 5.016046 6.466415 8.799971 8.614027 9.790199 34 H 2.971212 3.096390 4.332385 4.714742 6.047610 35 H 4.850388 5.234651 6.645115 6.196252 6.860704 36 H 1.085227 2.126334 4.476437 3.904946 4.939083 37 H 4.931833 3.482611 1.080050 2.210054 2.943451 38 H 6.288685 4.841547 2.741223 2.737984 2.161548 39 H 8.219747 6.866715 5.076361 4.654756 3.404988 40 H 6.946435 6.154463 5.889952 4.632262 3.404487 41 H 4.473644 3.736778 4.030953 2.675084 2.145756 42 H 2.759264 4.155369 6.491050 6.216744 7.364360 43 H 3.070922 4.102890 6.084189 6.130030 7.410173 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925189 13.244528 13.626105 12.746479 11.371692 33 H 11.060856 12.184979 12.180626 11.044744 9.796980 34 H 7.017601 8.281327 8.690349 7.937556 6.609338 35 H 8.038168 8.858651 8.655727 7.581674 6.610467 36 H 6.244458 7.311363 7.309766 6.235527 4.948752 37 H 2.926237 4.256594 5.285914 5.303289 4.303239 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155561 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609034 9.727009 9.768412 8.695796 7.430427 43 H 8.481497 9.702608 9.978572 9.090951 7.778191 31 32 33 34 35 31 C 0.000000 32 H 15.036656 0.000000 33 H 13.469528 4.163366 0.000000 34 H 10.079666 5.524265 6.068530 0.000000 35 H 9.762578 8.060148 7.049506 4.189893 0.000000 36 H 8.627193 6.889812 4.887917 3.980460 5.092415 37 H 6.626448 9.743838 9.777976 5.032206 7.444338 38 H 4.584407 11.783616 11.266202 6.953000 8.479398 39 H 2.673774 14.058536 13.157759 9.085225 9.811556 40 H 2.675435 13.216638 11.232012 8.522264 7.679836 41 H 4.599264 10.741105 8.923784 6.170454 5.859653 42 H 11.075188 5.193274 2.573655 4.776636 6.230780 43 H 11.339743 4.807810 3.535403 4.763002 7.301811 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585223 2.284101 0.000000 39 H 8.302924 4.712425 2.456399 0.000000 40 H 6.564846 6.320958 4.954605 4.299222 0.000000 41 H 4.165114 4.771870 4.293353 4.954500 2.479074 42 H 2.498141 7.499388 8.825824 10.684667 8.971263 43 H 3.209681 6.966419 8.491409 10.557133 9.544188 41 42 43 41 H 0.000000 42 H 6.631344 0.000000 43 H 7.174258 1.778603 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): 0.3240881 0.0641935 0.0618321 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 2862.2137719299 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 = 2862.1796797065 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000001 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2176. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 3453 2676. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3001 2906. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001200 -0.000000160 0.000000028 2 9 -0.000000278 -0.000001795 -0.000000012 3 9 -0.000001135 0.000000764 -0.000000043 4 8 0.000000993 0.000000351 0.000000089 5 1 0.000001041 0.000000499 0.000000041 6 7 0.000000017 0.000001271 0.000000058 7 7 0.000000612 0.000001020 0.000000094 8 7 0.000000200 0.000001244 -0.000000065 9 7 0.000000157 -0.000000011 0.000000086 10 7 -0.000000822 -0.000001060 -0.000000077 11 6 0.000000614 0.000001174 -0.000000105 12 6 -0.000000108 0.000001551 -0.000000112 13 6 0.000000233 0.000001336 0.000000056 14 6 0.000000378 0.000000644 0.000000036 15 6 -0.000000400 0.000000092 0.000000035 16 6 0.000000090 -0.000000700 0.000000068 17 6 -0.000000429 -0.000001096 -0.000000009 18 6 -0.000001250 -0.000001029 -0.000000099 19 6 -0.000001406 -0.000000409 -0.000000085 20 6 -0.000000869 0.000000150 -0.000000104 21 6 0.000000000 0.000000493 -0.000000110 22 6 0.000000306 0.000000045 0.000000006 23 6 0.000001009 -0.000000521 0.000000160 24 6 0.000000486 -0.000000340 0.000000036 25 6 0.000000199 -0.000000535 0.000000024 26 6 0.000000670 -0.000000757 0.000000067 27 6 0.000000389 -0.000001145 -0.000000027 28 6 -0.000000321 -0.000000769 -0.000000045 29 6 -0.000000698 -0.000000421 -0.000000258 30 6 -0.000000519 -0.000000331 -0.000000053 31 6 -0.000000665 -0.000000785 0.000000224 32 1 0.000000904 0.000000846 0.000000091 33 1 -0.000000672 0.000001743 -0.000000091 34 1 0.000000529 -0.000000716 0.000000086 35 1 -0.000001509 -0.000001422 -0.000000104 36 1 -0.000000382 0.000000744 -0.000000055 37 1 0.000001498 -0.000000751 0.000000099 38 1 0.000001202 -0.000000758 0.000000131 39 1 0.000000726 -0.000001065 0.000000116 40 1 -0.000001342 -0.000000420 -0.000000085 41 1 -0.000000886 -0.000000207 -0.000000026 42 1 -0.000000320 0.000001518 -0.000000083 43 1 0.000000557 0.000001718 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001795 RMS 0.000000701 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 0.000000069 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= 5.00D-11 DEPred=-6.30D-12 R=-7.94D+00 Trust test=-7.94D+00 RLast= 4.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.05213137D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487810D-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 3.29372 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 -0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 -0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95665 -0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 -0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 -0.00000 0.00000 -0.00000 -0.00000 2.80237 R24 2.78317 -0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 -0.00000 0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 -0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 -0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 0.00000 0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 -0.00000 0.00000 0.00000 0.00000 2.79109 R33 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 -0.00000 0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 0.00000 0.00000 0.00000 0.00000 2.64334 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 0.00000 0.00000 0.00000 0.00000 1.55291 A2 1.86620 -0.00000 0.00000 -0.00000 -0.00000 1.86619 A3 1.79354 0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 -0.00000 0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12358 A12 1.92772 -0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 -0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90440 0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 -0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 -0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01216 -0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11732 0.00000 0.00000 -0.00000 -0.00000 2.11732 A25 2.10779 0.00000 0.00000 0.00000 0.00000 2.10779 A26 2.03244 -0.00000 0.00000 -0.00000 -0.00000 2.03243 A27 2.16533 0.00000 0.00000 -0.00000 -0.00000 2.16532 A28 1.94476 0.00000 0.00000 0.00000 0.00000 1.94476 A29 2.07638 -0.00000 0.00000 0.00000 0.00000 2.07638 A30 2.09343 0.00000 0.00000 0.00000 0.00000 2.09343 A31 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A32 2.08071 -0.00000 0.00000 0.00000 0.00000 2.08071 A33 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A34 2.11110 0.00000 0.00000 -0.00000 -0.00000 2.11110 A35 2.07641 -0.00000 0.00000 0.00000 0.00000 2.07641 A36 2.07951 0.00000 0.00000 -0.00000 -0.00000 2.07951 A37 2.02342 -0.00000 0.00000 -0.00000 -0.00000 2.02342 A38 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 A39 2.17382 0.00000 0.00000 0.00000 0.00000 2.17382 A40 2.14725 0.00000 0.00000 0.00000 0.00000 2.14725 A41 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 A42 2.12385 0.00000 0.00000 0.00000 0.00000 2.12386 A43 2.08623 -0.00000 0.00000 -0.00000 -0.00000 2.08623 A44 2.19223 -0.00000 0.00000 0.00000 0.00000 2.19223 A45 2.03031 0.00000 0.00000 -0.00000 -0.00000 2.03031 A46 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A47 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A48 1.94176 -0.00000 0.00000 -0.00000 -0.00000 1.94176 A49 1.99250 0.00000 0.00000 0.00000 0.00000 1.99250 A50 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19632 A51 2.09429 0.00000 0.00000 -0.00000 -0.00000 2.09429 A52 1.93264 -0.00000 0.00000 -0.00000 -0.00000 1.93264 A53 2.10343 0.00000 0.00000 0.00000 0.00000 2.10343 A54 2.24705 0.00000 0.00000 -0.00000 -0.00000 2.24705 A55 1.99621 0.00000 0.00000 0.00000 0.00000 1.99622 A56 2.07704 0.00000 0.00000 0.00000 0.00000 2.07704 A57 2.20988 -0.00000 0.00000 -0.00000 -0.00000 2.20988 A58 2.11982 -0.00000 0.00000 -0.00000 -0.00000 2.11982 A59 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A60 2.07627 0.00000 0.00000 0.00000 0.00000 2.07627 A61 2.10805 0.00000 0.00000 -0.00000 -0.00000 2.10805 A62 2.10103 0.00000 0.00000 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2.45221 -0.00000 0.00000 -0.00001 -0.00001 2.45220 D42 -0.09573 -0.00000 0.00000 -0.00000 -0.00000 -0.09573 D43 0.07595 0.00000 0.00000 0.00000 0.00000 0.07595 D44 2.66618 0.00000 0.00000 -0.00000 -0.00000 2.66617 D45 -2.38828 0.00000 0.00000 0.00000 0.00000 -2.38828 D46 0.20195 0.00000 0.00000 -0.00000 -0.00000 0.20195 D47 -2.91368 0.00000 0.00000 0.00001 0.00001 -2.91367 D48 0.24497 0.00000 0.00000 0.00001 0.00001 0.24498 D49 -0.29316 0.00000 0.00000 0.00000 0.00000 -0.29316 D50 2.86549 -0.00000 0.00000 0.00000 0.00000 2.86550 D51 2.25699 0.00000 0.00000 0.00001 0.00001 2.25701 D52 -0.86754 0.00000 0.00000 0.00001 0.00001 -0.86752 D53 0.09159 -0.00000 0.00000 -0.00001 -0.00001 0.09157 D54 3.10550 -0.00000 0.00000 -0.00001 -0.00001 3.10549 D55 -2.48192 -0.00000 0.00000 -0.00001 -0.00001 -2.48192 D56 0.53199 -0.00000 0.00000 -0.00000 -0.00000 0.53199 D57 1.25762 -0.00000 0.00000 -0.00002 -0.00002 1.25761 D58 -2.01165 -0.00000 0.00000 -0.00001 -0.00001 -2.01166 D59 -0.21401 0.00000 0.00000 -0.00001 -0.00001 -0.21402 D60 -2.55878 -0.00000 0.00000 -0.00001 -0.00001 -2.55878 D61 2.28536 0.00000 0.00000 0.00000 0.00000 2.28536 D62 -0.05941 0.00000 0.00000 0.00000 0.00000 -0.05941 D63 3.13515 -0.00000 0.00000 -0.00000 -0.00000 3.13514 D64 -0.20060 -0.00000 0.00000 -0.00000 -0.00000 -0.20060 D65 -0.02372 -0.00000 0.00000 -0.00000 -0.00000 -0.02372 D66 2.92372 0.00000 0.00000 -0.00000 -0.00000 2.92372 D67 -2.82753 -0.00000 0.00000 -0.00000 -0.00000 -2.82753 D68 0.50822 0.00000 0.00000 0.00000 0.00000 0.50822 D69 0.50432 -0.00000 0.00000 0.00000 0.00000 0.50432 D70 -2.44311 -0.00000 0.00000 0.00000 0.00000 -2.44311 D71 -0.26954 0.00000 0.00000 0.00000 0.00000 -0.26954 D72 2.66466 0.00000 0.00000 -0.00000 -0.00000 2.66466 D73 2.75024 -0.00000 0.00000 0.00000 0.00000 2.75024 D74 -0.25929 -0.00000 0.00000 0.00000 0.00000 -0.25929 D75 -0.08366 0.00000 0.00000 -0.00002 -0.00002 -0.08368 D76 3.04325 -0.00000 0.00000 -0.00002 -0.00002 3.04323 D77 1.24516 0.00000 0.00000 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D96 3.13519 0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12397 0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 0.00000 -0.00000 -0.00000 -0.01126 D101 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 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 0.000028 0.000004 NO Predicted change in Energy=-3.520703D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675939 5.266864 7.282234 2 9 0 -1.112102 8.030597 3.892189 3 9 0 3.895928 9.709996 3.958769 4 8 0 3.114755 5.646227 4.846711 5 1 0 3.306538 5.419901 3.914989 6 7 0 5.274105 7.430753 0.934999 7 7 0 4.410485 6.014538 2.459426 8 7 0 4.980440 7.078957 3.073791 9 7 0 2.050518 7.512676 8.466846 10 7 0 -0.484147 9.387378 15.401921 11 6 0 4.610228 6.276203 1.179765 12 6 0 5.484052 7.909619 2.148438 13 6 0 4.949458 7.185148 4.522147 14 6 0 3.544682 6.939804 5.041688 15 6 0 2.434313 8.036706 4.932848 16 6 0 1.071794 7.565195 4.585907 17 6 0 0.122052 8.444047 4.215663 18 6 0 0.362443 9.864339 4.399281 19 6 0 1.650029 10.255196 4.347599 20 6 0 2.671529 9.404769 4.441685 21 6 0 3.085495 7.562557 6.293822 22 6 0 2.306303 6.890293 7.353250 23 6 0 1.026381 5.483217 8.854801 24 6 0 1.324875 6.728196 9.334693 25 6 0 0.937753 7.281968 10.646725 26 6 0 0.400401 6.469924 11.652751 27 6 0 0.030978 7.006647 12.875483 28 6 0 0.201125 8.375251 13.112437 29 6 0 0.743923 9.195428 12.117801 30 6 0 1.108006 8.648378 10.897409 31 6 0 -0.177901 8.935550 14.378862 32 1 0 4.264319 5.609202 0.403779 33 1 0 5.980261 8.834816 2.399917 34 1 0 0.846368 6.508835 4.649413 35 1 0 -0.458762 10.489130 4.744697 36 1 0 3.720701 8.340013 6.705883 37 1 0 0.459355 4.694688 9.327252 38 1 0 0.277594 5.404644 11.490606 39 1 0 -0.383025 6.371210 13.650059 40 1 0 0.876388 10.255202 12.304025 41 1 0 1.529294 9.276668 10.121826 42 1 0 5.323224 8.167800 4.797226 43 1 0 5.598905 6.417467 4.951383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186887 0.000000 3 F 5.976218 5.282535 0.000000 4 O 2.854099 4.945974 4.232361 0.000000 5 H 3.744411 5.132313 4.330613 0.977809 0.000000 6 N 7.610297 7.063174 4.029579 4.811322 4.098194 7 N 5.594304 6.051138 4.021095 2.741112 1.921186 8 N 5.649284 6.220488 2.980221 2.945631 2.502406 9 N 2.566571 5.585508 5.343828 4.209704 5.164948 10 N 9.358095 11.606426 12.257034 11.762686 12.730270 11 C 6.846090 6.571165 4.474821 4.009963 3.148700 12 C 6.916772 6.823822 3.006791 4.244665 3.749795 13 C 4.691889 6.152572 2.793238 2.416558 2.486750 14 C 3.363180 4.919026 2.995004 1.377024 1.906901 15 C 3.710359 3.695953 2.425912 2.486927 2.940150 16 C 3.594092 2.338214 3.601278 2.814986 3.169621 17 C 4.681123 1.341161 3.988829 4.145153 4.401910 18 C 5.583320 2.407080 3.564181 5.056469 5.353061 19 C 5.787591 3.575696 2.343608 4.861803 5.129450 20 C 5.116852 4.062777 1.351119 3.806196 4.069375 21 C 2.869497 4.858675 3.274258 2.401521 3.209156 22 C 1.742964 4.996472 4.690430 2.912736 3.870938 23 C 1.715139 5.974092 7.076092 4.522462 5.441035 24 C 2.543879 6.103766 6.663482 4.951394 5.917077 25 C 3.990660 7.098318 7.705509 6.407429 7.375277 26 C 4.709115 8.059137 9.050642 7.373491 8.331934 27 C 6.084174 9.113434 10.087305 8.707560 9.671479 28 C 6.769669 9.319674 9.961062 9.179272 10.147450 29 C 6.299601 8.512482 8.761833 8.431276 9.386571 30 C 4.982638 7.374527 7.552766 7.046340 8.000675 31 C 8.201104 10.567023 11.214909 10.607692 11.575566 32 H 7.357313 6.851136 5.439686 4.589391 3.644417 33 H 7.422566 7.292137 2.745980 4.936094 4.594114 34 H 3.026950 2.593213 4.474845 2.434872 2.788834 35 H 6.186122 2.682910 4.493113 6.019480 6.368908 36 H 3.735970 5.600767 3.074767 3.328689 4.060501 37 H 2.447358 6.567928 8.110731 5.294509 6.158326 38 H 4.436750 8.158605 9.399838 7.228360 8.158719 39 H 6.782927 9.924774 11.107566 9.500473 10.454159 40 H 7.123285 8.925354 8.891466 9.047899 9.983070 41 H 4.915620 6.880265 6.616041 6.597016 7.520510 42 H 5.281418 6.500102 2.262421 3.352329 3.520840 43 H 4.705998 6.982957 3.837467 2.603222 2.706325 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193104 6.625930 6.152853 0.000000 10 N 15.693238 14.242249 13.681131 7.618026 0.000000 11 C 1.354116 1.321324 2.090168 7.821926 15.424066 12 C 1.321297 2.200134 1.341604 7.202013 14.610202 13 C 3.610174 2.432208 1.452575 4.906299 12.358939 14 C 4.482949 2.876423 2.439956 3.780530 11.382290 15 C 4.941093 3.756625 3.294866 3.593194 10.951859 16 C 5.568360 4.251272 4.219057 4.002792 11.078243 17 C 6.191379 5.232355 5.174097 4.760146 11.242319 18 C 6.484444 5.913598 5.553483 4.992495 11.045465 19 C 5.723395 5.400786 4.775220 4.964876 11.291849 20 C 4.792389 4.294995 3.551282 4.490834 11.405498 21 C 5.790024 4.342182 3.767398 2.407426 9.951372 22 C 7.091819 5.398522 5.049790 1.301108 8.877114 23 C 9.195615 7.255018 7.183388 2.306094 7.771033 24 C 9.308322 7.569648 7.258449 1.376635 6.866956 25 C 10.636904 8.983213 8.586843 2.458322 5.391330 26 C 11.812976 10.040187 9.744036 3.736336 4.832209 27 C 13.047813 11.342777 10.980691 4.875520 3.509434 28 C 13.225627 11.695226 11.193599 5.074033 2.595330 29 C 12.193921 10.809530 10.208901 4.227094 3.511474 30 C 10.866859 9.436262 8.869489 2.843552 4.834429 31 C 14.585138 13.101852 12.564237 6.476292 1.159563 32 H 2.149398 2.100321 3.130810 8.575382 16.179210 33 H 2.148496 3.228266 2.129973 7.348371 14.530864 34 H 5.852492 4.212280 4.460738 4.126799 11.210384 35 H 7.532147 6.996714 6.633712 5.386108 10.714053 36 H 6.045074 4.890401 4.045899 2.564173 9.715905 37 H 10.054740 8.032463 8.076555 3.348605 7.733896 38 H 11.852894 9.950626 9.785850 4.090255 5.633898 39 H 13.957024 12.179294 11.879609 5.838731 3.489487 40 H 12.512881 11.286682 10.589099 4.860451 3.493012 41 H 10.091026 8.812215 8.149549 2.474329 5.652045 42 H 3.932233 3.306801 2.067198 4.960433 12.152057 43 H 4.154948 2.790079 2.084567 5.113610 12.451411 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060813 3.615604 1.517732 0.000000 15 C 4.681838 4.131586 2.686965 1.564595 0.000000 16 C 5.077777 5.052515 3.896765 2.591144 1.482953 17 C 5.836090 5.771488 4.998261 3.828768 2.454961 18 C 6.425238 5.926053 5.313555 4.369467 2.813820 19 C 5.884755 5.003777 4.510199 3.881146 2.424730 20 C 4.917988 3.924887 3.181533 2.682993 1.472790 21 C 5.489362 4.801847 2.599159 1.471908 1.581488 22 C 6.617937 6.182813 3.884373 2.622852 2.681230 23 C 8.507583 8.410325 6.087610 4.796177 4.887156 24 C 8.803447 8.386702 6.042102 4.837583 4.724329 25 C 10.204017 9.658347 7.322131 6.191090 5.954638 26 C 11.289092 10.874198 8.488284 7.335764 7.193656 27 C 12.581450 12.067347 9.695438 8.585972 8.361967 28 C 12.893210 12.179303 9.887168 8.853071 8.485718 29 C 11.962894 11.113520 8.911886 7.937472 7.471519 30 C 10.598367 9.810201 7.585629 6.568568 6.140784 31 C 14.290363 13.516416 11.247602 10.248094 9.841685 32 H 1.080138 3.134247 4.462508 4.878379 5.454738 33 H 3.148374 1.079562 2.878857 4.062274 4.430177 34 H 5.124375 5.452081 4.160402 2.760528 2.221777 35 H 7.493475 6.979361 6.341504 5.358497 3.797324 36 H 5.965614 4.905604 2.759032 2.181997 2.211434 37 H 9.279681 9.333742 7.032244 5.738105 5.863474 38 H 11.218056 10.984453 8.576475 7.390475 7.388056 39 H 13.433161 13.002945 10.602671 9.479147 9.311339 40 H 12.390446 11.395977 9.304448 8.417434 7.853859 41 H 9.922470 9.004657 6.886827 5.943949 5.411290 42 H 4.143975 2.666196 1.086726 2.175073 2.895062 43 H 3.901607 3.177453 1.093324 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761748 2.373263 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332495 0.000000 21 C 2.640449 3.725287 4.037635 3.619206 2.644905 22 C 3.104464 4.126689 4.620550 4.559299 3.864349 23 C 4.749753 5.577269 6.283845 6.593602 6.128676 24 C 4.828621 5.531311 5.926210 6.116907 5.737512 25 C 6.068913 6.585922 6.784555 7.001886 6.783420 26 C 7.182664 7.699670 8.008515 8.321964 8.109920 27 C 8.373311 8.778776 8.951105 9.268182 9.157098 28 C 8.609063 8.897392 8.840956 9.080523 9.074401 29 C 7.713273 7.962103 7.756837 7.894312 7.917212 30 C 6.403879 6.757188 6.652826 6.765771 6.685290 31 C 9.967024 10.179497 10.037264 10.281489 10.348280 32 H 5.613227 6.302792 7.021030 6.631251 5.766107 33 H 5.521190 6.145588 6.051219 4.955993 3.929551 34 H 1.082010 2.111355 3.399435 3.843460 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480136 4.377476 4.349929 3.676562 2.713127 37 H 5.576311 6.348213 7.142800 7.558697 7.137741 38 H 7.278297 7.885871 8.377528 8.742653 8.450989 39 H 9.257481 9.672621 9.916379 10.283696 10.164985 40 H 8.175798 8.322915 7.931072 7.993950 8.109387 41 H 5.812473 6.128324 5.869789 5.857797 5.795266 42 H 4.299121 5.240870 5.257941 4.248735 2.947539 43 H 4.684611 5.885935 6.293351 5.539525 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092757 4.721745 3.032155 2.508934 1.400089 27 C 7.277182 5.973751 4.413337 3.780066 2.421859 28 C 7.448059 6.309129 5.212712 4.271646 2.796001 29 C 6.485982 5.518662 4.950501 3.764364 2.421356 30 C 5.126645 4.133745 3.767911 2.485200 1.399609 31 C 8.826253 7.727455 6.624511 5.707398 4.231768 32 H 6.316472 7.332814 9.050961 9.468563 10.898722 33 H 5.016055 6.466424 8.799981 8.614033 9.790203 34 H 2.971212 3.096394 4.332388 4.714757 6.047631 35 H 4.850400 5.234669 6.645131 6.196293 6.860764 36 H 1.085227 2.126333 4.476437 3.904942 4.939078 37 H 4.931834 3.482611 1.080049 2.210053 2.943449 38 H 6.288677 4.841542 2.741227 2.737983 2.161548 39 H 8.219742 6.866712 5.076362 4.654756 3.404988 40 H 6.946441 6.154466 5.889948 4.632262 3.404487 41 H 4.473651 3.736783 4.030948 2.675085 2.145756 42 H 2.759265 4.155369 6.491052 6.216739 7.364353 43 H 3.070928 4.102896 6.084198 6.130031 7.410170 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787122 2.409021 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925186 13.244524 13.626099 12.746471 11.371683 33 H 11.060853 12.184976 12.180628 11.044752 9.796990 34 H 7.017630 8.281359 8.690375 7.937575 6.609354 35 H 8.038244 8.858736 8.655808 7.581739 6.610521 36 H 6.244447 7.311353 7.309760 6.235527 4.948753 37 H 2.926240 4.256595 5.285911 5.303282 4.303233 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405001 3.871143 40 H 3.870278 3.405054 2.154931 1.084135 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609017 9.726992 9.768401 8.695794 7.430427 43 H 8.481481 9.702592 9.978564 9.090955 7.778198 31 32 33 34 35 31 C 0.000000 32 H 15.036650 0.000000 33 H 13.469529 4.163366 0.000000 34 H 10.079695 5.524232 6.068548 0.000000 35 H 9.762665 8.060073 7.049523 4.189891 0.000000 36 H 8.627188 6.889801 4.887922 3.980461 5.092432 37 H 6.626445 9.743842 9.777987 5.032205 7.444347 38 H 4.584408 11.783614 11.266193 6.953033 8.479475 39 H 2.673774 14.058534 13.157752 9.085261 9.811649 40 H 2.675435 13.216628 11.232025 8.522280 7.679895 41 H 4.599264 10.741094 8.923801 6.170461 5.859688 42 H 11.075177 5.193273 2.573655 4.776636 6.230786 43 H 11.339734 4.807818 3.535390 4.762997 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549446 0.000000 38 H 6.585207 2.284114 0.000000 39 H 8.302911 4.712429 2.456400 0.000000 40 H 6.564851 6.320950 4.954606 4.299223 0.000000 41 H 4.165124 4.771862 4.293353 4.954501 2.479074 42 H 2.498141 7.499391 8.825800 10.684646 8.971267 43 H 3.209688 6.966431 8.491383 10.557110 9.544198 41 42 43 41 H 0.000000 42 H 6.631354 0.000000 43 H 7.174277 1.778603 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): 0.3240881 0.0641934 0.0618321 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 2862.2137671881 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 = 2862.1796749487 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000025 0.000016 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2448 1690. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 2103 1841. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001141 -0.000000361 0.000000162 2 9 -0.000000290 -0.000001808 0.000000042 3 9 -0.000001193 0.000000823 -0.000000118 4 8 0.000000946 0.000000506 -0.000000023 5 1 0.000001121 0.000000385 0.000000153 6 7 -0.000000082 0.000001533 -0.000000183 7 7 0.000000859 0.000000959 -0.000000116 8 7 0.000000294 0.000001451 0.000000165 9 7 -0.000000049 -0.000000035 -0.000000103 10 7 -0.000000814 -0.000001019 -0.000000058 11 6 0.000000583 0.000000848 0.000000233 12 6 -0.000000210 0.000001337 0.000000027 13 6 0.000000067 0.000001353 -0.000000079 14 6 0.000000143 0.000000635 -0.000000064 15 6 -0.000000013 0.000000179 -0.000000227 16 6 -0.000000217 -0.000000516 0.000000016 17 6 -0.000000448 -0.000001255 0.000000023 18 6 -0.000001067 -0.000001066 -0.000000066 19 6 -0.000001293 -0.000000133 -0.000000149 20 6 -0.000001081 0.000000045 0.000000001 21 6 0.000000046 0.000000288 0.000000236 22 6 0.000000496 0.000000181 0.000000064 23 6 0.000001281 -0.000000433 -0.000000077 24 6 0.000000424 -0.000000311 0.000000099 25 6 0.000000215 -0.000000370 0.000000044 26 6 0.000000677 -0.000000646 -0.000000052 27 6 0.000000363 -0.000000498 0.000000199 28 6 -0.000000309 -0.000000857 -0.000000122 29 6 -0.000000879 -0.000000624 0.000000211 30 6 -0.000000518 -0.000000633 -0.000000069 31 6 -0.000000605 -0.000001007 -0.000000027 32 1 0.000000941 0.000000818 -0.000000041 33 1 -0.000000666 0.000001851 -0.000000054 34 1 0.000000521 -0.000000848 0.000000013 35 1 -0.000001542 -0.000001381 -0.000000064 36 1 -0.000000423 0.000000884 -0.000000048 37 1 0.000001490 -0.000000839 0.000000167 38 1 0.000001158 -0.000000873 0.000000082 39 1 0.000000687 -0.000001043 0.000000078 40 1 -0.000001298 -0.000000471 -0.000000072 41 1 -0.000000775 -0.000000181 -0.000000138 42 1 -0.000000322 0.000001544 -0.000000021 43 1 0.000000640 0.000001590 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001851 RMS 0.000000707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000059 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= -1.09D-11 DEPred=-3.52D-11 R= 3.10D-01 Trust test= 3.10D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21264 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-3.66329795D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487798D-03 Quartic linear search produced a step of -0.42006. Iteration 1 RMS(Cart)= 0.00001462 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29372 R2 3.24114 -0.00000 -0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 -0.00000 -0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 0.00000 0.00000 -0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 0.00000 -0.00000 0.00000 -0.00000 2.95666 R22 2.78150 0.00000 0.00000 -0.00000 0.00000 2.78150 R23 2.80237 0.00000 0.00000 -0.00000 0.00000 2.80238 R24 2.78317 0.00000 -0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 -0.00000 -0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 0.00000 0.00000 -0.00000 0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54469 R30 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 -0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 -0.00000 -0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 -0.00000 0.00000 -0.00000 0.00000 2.64578 R38 2.64488 -0.00000 -0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 -0.00000 -0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 0.00000 -0.00000 0.00000 0.00000 2.04854 R43 2.64334 -0.00000 -0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 -0.00000 -0.00000 0.00000 -0.00000 2.71321 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 -0.00000 -0.00000 -0.00000 -0.00000 1.55291 A2 1.86619 0.00000 0.00000 0.00000 0.00000 1.86619 A3 1.79354 -0.00000 -0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 -0.00000 -0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 0.00000 -0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 -0.00000 0.00000 -0.00000 0.00000 2.00206 A10 2.15754 -0.00000 -0.00000 -0.00000 -0.00000 2.15754 A11 2.12358 0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 -0.00000 -0.00000 0.00000 -0.00000 2.21125 A14 2.14420 -0.00000 -0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90441 -0.00000 -0.00000 -0.00000 -0.00000 1.90441 A18 1.95828 -0.00000 -0.00000 0.00000 -0.00000 1.95828 A19 1.87749 0.00000 0.00000 -0.00000 0.00000 1.87749 A20 1.90840 0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 0.00000 0.00000 -0.00000 0.00000 1.97400 A22 2.01215 0.00000 0.00000 -0.00000 0.00000 2.01215 A23 2.00480 0.00000 -0.00000 0.00000 -0.00000 2.00480 A24 2.11732 -0.00000 0.00000 0.00000 0.00000 2.11732 A25 2.10779 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0.00000 2.08623 A44 2.19223 -0.00000 -0.00000 -0.00000 -0.00000 2.19223 A45 2.03031 0.00000 0.00000 0.00000 0.00000 2.03031 A46 2.13710 0.00000 -0.00000 -0.00000 -0.00000 2.13710 A47 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A48 1.94176 0.00000 0.00000 0.00000 0.00000 1.94176 A49 1.99250 0.00000 -0.00000 0.00000 -0.00000 1.99250 A50 2.19632 -0.00000 -0.00000 -0.00000 -0.00000 2.19631 A51 2.09429 0.00000 0.00000 0.00000 0.00000 2.09429 A52 1.93264 0.00000 0.00000 0.00000 0.00000 1.93264 A53 2.10343 -0.00000 -0.00000 -0.00000 -0.00000 2.10343 A54 2.24705 -0.00000 0.00000 -0.00000 -0.00000 2.24705 A55 1.99622 -0.00000 -0.00000 -0.00000 -0.00000 1.99621 A56 2.07704 0.00000 -0.00000 0.00000 -0.00000 2.07704 A57 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A58 2.11982 0.00000 0.00000 0.00000 0.00000 2.11982 A59 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A60 2.07627 -0.00000 -0.00000 -0.00000 -0.00000 2.07627 A61 2.10805 0.00000 0.00000 0.00000 0.00000 2.10805 A62 2.10103 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0.00000 -0.00978 D4 3.12066 0.00000 0.00000 0.00000 0.00000 3.12066 D5 -0.84430 0.00000 0.00001 0.00000 0.00001 -0.84429 D6 1.69927 0.00000 0.00001 0.00000 0.00001 1.69928 D7 2.92276 0.00000 0.00001 0.00000 0.00001 2.92278 D8 -0.00841 0.00000 0.00000 0.00000 0.00000 -0.00841 D9 3.13385 0.00000 0.00000 0.00000 0.00000 3.13385 D10 0.00782 -0.00000 -0.00000 -0.00000 -0.00000 0.00782 D11 -3.12800 -0.00000 -0.00000 -0.00000 -0.00000 -3.12800 D12 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D13 3.12076 -0.00000 -0.00000 -0.00000 -0.00000 3.12076 D14 0.00545 -0.00000 -0.00000 -0.00000 -0.00000 0.00545 D15 -3.13680 0.00000 -0.00000 0.00000 -0.00000 -3.13680 D16 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D17 3.13099 -0.00000 0.00000 -0.00000 0.00000 3.13099 D18 -3.12316 0.00000 0.00000 0.00000 0.00000 -3.12316 D19 0.01292 -0.00000 0.00000 0.00000 0.00000 0.01292 D20 -0.84888 -0.00000 -0.00001 -0.00000 -0.00001 -0.84889 D21 -2.99767 -0.00000 -0.00001 -0.00000 -0.00001 -2.99768 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0.00000 0.00001 0.00001 0.00002 3.04324 D77 1.24514 0.00000 0.00001 0.00001 0.00001 1.24515 D78 -1.91114 0.00000 0.00001 0.00001 0.00001 -1.91113 D79 -2.69730 0.00000 0.00001 0.00001 0.00001 -2.69729 D80 0.42961 0.00000 0.00001 0.00000 0.00001 0.42962 D81 0.00920 -0.00000 -0.00000 -0.00000 -0.00000 0.00920 D82 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D83 -3.12008 -0.00000 -0.00000 0.00000 -0.00000 -3.12008 D84 0.01057 -0.00000 -0.00000 0.00000 -0.00000 0.01057 D85 -2.95256 -0.00000 -0.00002 -0.00000 -0.00002 -2.95257 D86 0.18976 -0.00000 -0.00002 -0.00000 -0.00002 0.18974 D87 0.20043 -0.00000 -0.00002 -0.00000 -0.00002 0.20042 D88 -2.94043 -0.00000 -0.00002 -0.00000 -0.00002 -2.94045 D89 -3.13180 0.00000 -0.00000 0.00000 -0.00000 -3.13180 D90 0.02286 -0.00000 -0.00000 0.00000 -0.00000 0.02286 D91 0.00907 0.00000 -0.00000 0.00000 -0.00000 0.00907 D92 -3.11946 -0.00000 -0.00000 0.00000 -0.00000 -3.11946 D93 3.13372 0.00000 0.00000 -0.00000 0.00000 3.13372 D94 -0.00711 -0.00000 0.00000 -0.00000 0.00000 -0.00710 D95 -0.00717 0.00000 0.00000 -0.00000 0.00000 -0.00717 D96 3.13519 -0.00000 0.00000 0.00000 0.00000 3.13519 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 -0.00000 -0.00000 0.00000 -0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 0.00000 0.00000 3.12396 D100 -0.01126 0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 0.00000 0.00000 -0.00000 0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 -0.00000 0.00000 -3.13956 D103 3.13370 0.00000 0.00000 -0.00000 0.00000 3.13371 D104 -0.00430 0.00000 0.00000 -0.00000 0.00000 -0.00430 D105 0.00342 0.00000 -0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 -0.00000 -0.00000 0.00000 -0.00000 0.00100 D110 -3.14138 0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 -0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.177472D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675966 5.266854 7.282241 2 9 0 -1.112107 8.030608 3.892223 3 9 0 3.895926 9.709997 3.958765 4 8 0 3.114756 5.646229 4.846707 5 1 0 3.306544 5.419899 3.914987 6 7 0 5.274090 7.430751 0.934989 7 7 0 4.410493 6.014528 2.459423 8 7 0 4.980439 7.078955 3.073784 9 7 0 2.050522 7.512675 8.466843 10 7 0 -0.484172 9.387386 15.401906 11 6 0 4.610227 6.276193 1.179761 12 6 0 5.484038 7.909620 2.148427 13 6 0 4.949459 7.185147 4.522140 14 6 0 3.544685 6.939805 5.041685 15 6 0 2.434317 8.036707 4.932852 16 6 0 1.071794 7.565199 4.585919 17 6 0 0.122050 8.444055 4.215687 18 6 0 0.362446 9.864346 4.399307 19 6 0 1.650031 10.255201 4.347616 20 6 0 2.671531 9.404771 4.441691 21 6 0 3.085504 7.562555 6.293822 22 6 0 2.306315 6.890289 7.353251 23 6 0 1.026403 5.483208 8.854806 24 6 0 1.324885 6.728192 9.334692 25 6 0 0.937754 7.281967 10.646722 26 6 0 0.400390 6.469926 11.652743 27 6 0 0.030960 7.006651 12.875472 28 6 0 0.201112 8.375254 13.112428 29 6 0 0.743922 9.195428 12.117796 30 6 0 1.108012 8.648376 10.897407 31 6 0 -0.177920 8.935556 14.378849 32 1 0 4.264322 5.609187 0.403777 33 1 0 5.980239 8.834823 2.399903 34 1 0 0.846367 6.508840 4.649424 35 1 0 -0.458756 10.489137 4.744732 36 1 0 3.720712 8.340010 6.705882 37 1 0 0.459385 4.694675 9.327259 38 1 0 0.277578 5.404647 11.490598 39 1 0 -0.383052 6.371217 13.650045 40 1 0 0.876392 10.255201 12.304021 41 1 0 1.529309 9.276664 10.121826 42 1 0 5.323225 8.167800 4.797217 43 1 0 5.598907 6.417467 4.951375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186898 0.000000 3 F 5.976222 5.282535 0.000000 4 O 2.854096 4.945976 4.232361 0.000000 5 H 3.744410 5.132329 4.330616 0.977809 0.000000 6 N 7.610292 7.063185 4.029581 4.811318 4.098189 7 N 5.594303 6.051165 4.021106 2.741113 1.921185 8 N 5.649280 6.220499 2.980226 2.945630 2.502402 9 N 2.566571 5.585484 5.343829 4.209703 5.164949 10 N 9.358095 11.606376 12.257031 11.762686 12.730271 11 C 6.846087 6.571190 4.474830 4.009960 3.148697 12 C 6.916767 6.823825 3.006789 4.244661 3.749790 13 C 4.691883 6.152576 2.793240 2.416558 2.486747 14 C 3.363178 4.919027 2.995005 1.377024 1.906902 15 C 3.710365 3.695953 2.425911 2.486927 2.940156 16 C 3.594101 2.338214 3.601278 2.814987 3.169633 17 C 4.681133 1.341161 3.988829 4.145154 4.401924 18 C 5.583330 2.407081 3.564181 5.056470 5.353073 19 C 5.787599 3.575697 2.343607 4.861804 5.129459 20 C 5.116858 4.062777 1.351119 3.806196 4.069382 21 C 2.869497 4.858672 3.274261 2.401521 3.209157 22 C 1.742964 4.996465 4.690432 2.912735 3.870939 23 C 1.715139 5.974086 7.076095 4.522460 5.441035 24 C 2.543879 6.103744 6.663483 4.951393 5.917078 25 C 3.990660 7.098285 7.705510 6.407429 7.375277 26 C 4.709115 8.059097 9.050642 7.373492 8.331936 27 C 6.084174 9.113389 10.087304 8.707561 9.671480 28 C 6.769669 9.319630 9.961060 9.179272 10.147450 29 C 6.299602 8.512444 8.761831 8.431275 9.386571 30 C 4.982639 7.374495 7.552765 7.046338 8.000675 31 C 8.201105 10.566976 11.214907 10.607692 11.575567 32 H 7.357312 6.851169 5.439697 4.589390 3.644415 33 H 7.422559 7.292129 2.745968 4.936089 4.594108 34 H 3.026960 2.593213 4.474844 2.434872 2.788845 35 H 6.186131 2.682910 4.493112 6.019480 6.368919 36 H 3.735969 5.600763 3.074771 3.328689 4.060502 37 H 2.447358 6.567926 8.110734 5.294506 6.158324 38 H 4.436750 8.158566 9.399840 7.228363 8.158723 39 H 6.782928 9.924727 11.107566 9.500476 10.454161 40 H 7.123286 8.925317 8.891463 9.047896 9.983069 41 H 4.915621 6.880240 6.616039 6.597013 7.520509 42 H 5.281414 6.500104 2.262423 3.352329 3.520838 43 H 4.705987 6.982961 3.837470 2.603223 2.706321 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193102 6.625934 6.152855 0.000000 10 N 15.693237 14.242253 13.681135 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821927 15.424067 12 C 1.321297 2.200134 1.341604 7.202012 14.610203 13 C 3.610174 2.432207 1.452574 4.906302 12.358945 14 C 4.482947 2.876427 2.439957 3.780531 11.382290 15 C 4.941093 3.756638 3.294870 3.593189 10.951850 16 C 5.568363 4.251291 4.219064 4.002779 11.078220 17 C 6.191387 5.232380 5.174107 4.760126 11.242281 18 C 6.484453 5.913622 5.553493 4.992475 11.045426 19 C 5.723403 5.400808 4.775229 4.964864 11.291823 20 C 4.792393 4.295011 3.551289 4.490828 11.405485 21 C 5.790023 4.342187 3.767399 2.407426 9.951372 22 C 7.091817 5.398525 5.049790 1.301108 8.877114 23 C 9.195611 7.255017 7.183385 2.306094 7.771034 24 C 9.308320 7.569651 7.258450 1.376635 6.866956 25 C 10.636902 8.983216 8.586845 2.458322 5.391331 26 C 11.812975 10.040191 9.744040 3.736337 4.832209 27 C 13.047812 11.342782 10.980696 4.875521 3.509434 28 C 13.225626 11.695230 11.193602 5.074033 2.595330 29 C 12.193919 10.809534 10.208902 4.227093 3.511474 30 C 10.866857 9.436265 8.869490 2.843551 4.834429 31 C 14.585137 13.101857 12.564241 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575384 16.179211 33 H 2.148496 3.228266 2.129973 7.348368 14.530864 34 H 5.852493 4.212296 4.460743 4.126786 11.210363 35 H 7.532157 6.996738 6.633721 5.386085 10.714003 36 H 6.045075 4.890406 4.045900 2.564177 9.715909 37 H 10.054735 8.032461 8.076551 3.348605 7.733898 38 H 11.852895 9.950631 9.785856 4.090258 5.633898 39 H 13.957024 12.179299 11.879615 5.838732 3.489487 40 H 12.512879 11.286685 10.589099 4.860449 3.493012 41 H 10.091023 8.812217 8.149548 2.474326 5.652045 42 H 3.932233 3.306802 2.067198 4.960437 12.152065 43 H 4.154949 2.790074 2.084567 5.113612 12.451420 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060815 3.615601 1.517732 0.000000 15 C 4.681847 4.131582 2.686965 1.564595 0.000000 16 C 5.077791 5.052513 3.896767 2.591145 1.482953 17 C 5.836112 5.771489 4.998263 3.828768 2.454961 18 C 6.425260 5.926054 5.313557 4.369466 2.813820 19 C 5.884775 5.003777 4.510201 3.881146 2.424731 20 C 4.918001 3.924886 3.181534 2.682993 1.472790 21 C 5.489365 4.801845 2.599158 1.471908 1.581489 22 C 6.617938 6.182811 3.884372 2.622852 2.681230 23 C 8.507581 8.410320 6.087607 4.796176 4.887157 24 C 8.803447 8.386700 6.042103 4.837583 4.724326 25 C 10.204018 9.658346 7.322135 6.191091 5.954632 26 C 11.289093 10.874199 8.488291 7.335766 7.193650 27 C 12.581452 12.067349 9.695445 8.585975 8.361959 28 C 12.893211 12.179303 9.887173 8.853072 8.485710 29 C 11.962895 11.113519 8.911888 7.937471 7.471512 30 C 10.598368 9.810199 7.585630 6.568567 6.140777 31 C 14.290364 13.516417 11.247607 10.248095 9.841676 32 H 1.080138 3.134247 4.462508 4.878382 5.454749 33 H 3.148375 1.079562 2.878858 4.062268 4.430167 34 H 5.124385 5.452078 4.160403 2.760528 2.221777 35 H 7.493498 6.979363 6.341505 5.358496 3.797324 36 H 5.965617 4.905603 2.759032 2.181997 2.211434 37 H 9.279678 9.333736 7.032240 5.738104 5.863476 38 H 11.218057 10.984456 8.576484 7.390479 7.388052 39 H 13.433163 13.002948 10.602680 9.479150 9.311331 40 H 12.390447 11.395974 9.304449 8.417432 7.853851 41 H 9.922470 9.004653 6.886825 5.943946 5.411284 42 H 4.143975 2.666197 1.086726 2.175073 2.895061 43 H 3.901605 3.177457 1.093324 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332495 0.000000 21 C 2.640448 3.725285 4.037632 3.619205 2.644905 22 C 3.104460 4.126683 4.620544 4.559297 3.864348 23 C 4.749751 5.577265 6.283842 6.593602 6.128677 24 C 4.828610 5.531294 5.926194 6.116898 5.737508 25 C 6.068897 6.585897 6.784531 7.001871 6.783413 26 C 7.182646 7.699640 8.008487 8.321946 8.109912 27 C 8.373291 8.778742 8.951071 9.268161 9.157088 28 C 8.609043 8.897358 8.840922 9.080501 9.074390 29 C 7.713255 7.962073 7.756806 7.894292 7.917202 30 C 6.403863 6.757163 6.652800 6.765754 6.685282 31 C 9.967002 10.179461 10.037226 10.281465 10.348268 32 H 5.613246 6.302820 7.021059 6.631276 5.766124 33 H 5.521181 6.145579 6.051209 4.955982 3.929540 34 H 1.082010 2.111355 3.399435 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377472 4.349924 3.676560 2.713127 37 H 5.576312 6.348214 7.142801 7.558699 7.137743 38 H 7.278280 7.885843 8.377501 8.742637 8.450982 39 H 9.257459 9.672585 9.916344 10.283674 10.164975 40 H 8.175780 8.322886 7.931041 7.993929 8.109376 41 H 5.812460 6.128303 5.869767 5.857783 5.795259 42 H 4.299121 5.240870 5.257940 4.248734 2.947538 43 H 4.684613 5.885937 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032154 2.508934 1.400089 27 C 7.277183 5.973752 4.413337 3.780067 2.421860 28 C 7.448059 6.309129 5.212713 4.271646 2.796002 29 C 6.485981 5.518661 4.950502 3.764364 2.421356 30 C 5.126644 4.133744 3.767913 2.485200 1.399609 31 C 8.826253 7.727456 6.624512 5.707399 4.231768 32 H 6.316477 7.332817 9.050960 9.468564 10.898723 33 H 5.016050 6.466420 8.799976 8.614030 9.790201 34 H 2.971211 3.096390 4.332386 4.714746 6.047616 35 H 4.850396 5.234663 6.645128 6.196274 6.860734 36 H 1.085227 2.126334 4.476437 3.904944 4.939082 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288681 4.841544 2.741225 2.737984 2.161548 39 H 8.219744 6.866713 5.076362 4.654756 3.404988 40 H 6.946439 6.154464 5.889950 4.632262 3.404487 41 H 4.473648 3.736781 4.030950 2.675085 2.145756 42 H 2.759265 4.155369 6.491051 6.216742 7.364358 43 H 3.070925 4.102893 6.084193 6.130032 7.410174 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925187 13.244525 13.626100 12.746473 11.371685 33 H 11.060854 12.184978 12.180628 11.044749 9.796986 34 H 7.017613 8.281339 8.690356 7.937558 6.609339 35 H 8.038209 8.858695 8.655765 7.581701 6.610490 36 H 6.244453 7.311359 7.309764 6.235530 4.948755 37 H 2.926239 4.256595 5.285912 5.303285 4.303235 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871143 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609026 9.727001 9.768409 8.695798 7.430430 43 H 8.481489 9.702602 9.978572 9.090958 7.778199 31 32 33 34 35 31 C 0.000000 32 H 15.036651 0.000000 33 H 13.469529 4.163366 0.000000 34 H 10.079674 5.524247 6.068540 0.000000 35 H 9.762618 8.060103 7.049513 4.189892 0.000000 36 H 8.627192 6.889806 4.887919 3.980460 5.092427 37 H 6.626446 9.743839 9.777981 5.032205 7.444349 38 H 4.584407 11.783614 11.266197 6.953016 8.479442 39 H 2.673774 14.058535 13.157755 9.085241 9.811605 40 H 2.675435 13.216630 11.232020 8.522264 7.679856 41 H 4.599264 10.741097 8.923794 6.170450 5.859662 42 H 11.075185 5.193274 2.573655 4.776636 6.230784 43 H 11.339743 4.807815 3.535397 4.762999 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585214 2.284108 0.000000 39 H 8.302917 4.712428 2.456400 0.000000 40 H 6.564851 6.320954 4.954605 4.299223 0.000000 41 H 4.165122 4.771865 4.293353 4.954500 2.479074 42 H 2.498141 7.499388 8.825810 10.684656 8.971269 43 H 3.209685 6.966424 8.491395 10.557123 9.544200 41 42 43 41 H 0.000000 42 H 6.631353 0.000000 43 H 7.174273 1.778603 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): 0.3240882 0.0641935 0.0618321 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 2862.2138839471 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 = 2862.1797917124 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000014 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1307. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2137 1830. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1496. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 1800 1307. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001148 -0.000000179 0.000000045 2 9 -0.000000333 -0.000001801 -0.000000019 3 9 -0.000001056 0.000000834 -0.000000097 4 8 0.000001011 0.000000387 0.000000071 5 1 0.000001063 0.000000472 0.000000075 6 7 0.000000061 0.000001358 0.000000107 7 7 0.000000590 0.000000912 -0.000000015 8 7 0.000000257 0.000001418 0.000000019 9 7 0.000000168 -0.000000064 0.000000009 10 7 -0.000000812 -0.000001021 0.000000041 11 6 0.000000652 0.000001072 0.000000003 12 6 -0.000000155 0.000001487 -0.000000214 13 6 0.000000172 0.000001328 0.000000019 14 6 0.000000242 0.000000627 0.000000014 15 6 -0.000000361 0.000000071 0.000000002 16 6 -0.000000022 -0.000000630 0.000000052 17 6 -0.000000288 -0.000001240 0.000000005 18 6 -0.000001225 -0.000000969 -0.000000084 19 6 -0.000001406 -0.000000308 -0.000000126 20 6 -0.000000986 0.000000056 -0.000000030 21 6 -0.000000049 0.000000432 0.000000050 22 6 0.000000397 0.000000095 -0.000000016 23 6 0.000001093 -0.000000481 0.000000049 24 6 0.000000447 -0.000000326 0.000000081 25 6 0.000000194 -0.000000467 0.000000029 26 6 0.000000656 -0.000000716 0.000000062 27 6 0.000000407 -0.000000751 0.000000105 28 6 -0.000000340 -0.000000742 0.000000068 29 6 -0.000000819 -0.000000583 0.000000023 30 6 -0.000000550 -0.000000398 -0.000000022 31 6 -0.000000553 -0.000001019 -0.000000253 32 1 0.000000928 0.000000830 0.000000056 33 1 -0.000000680 0.000001744 -0.000000073 34 1 0.000000537 -0.000000690 0.000000054 35 1 -0.000001510 -0.000001408 -0.000000099 36 1 -0.000000398 0.000000801 -0.000000062 37 1 0.000001478 -0.000000792 0.000000135 38 1 0.000001191 -0.000000810 0.000000104 39 1 0.000000745 -0.000001054 0.000000072 40 1 -0.000001324 -0.000000478 -0.000000103 41 1 -0.000000859 -0.000000199 -0.000000083 42 1 -0.000000322 0.000001554 -0.000000045 43 1 0.000000609 0.000001654 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001801 RMS 0.000000700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000065 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= -2.77D-11 DEPred=-1.18D-11 R= 2.36D+00 Trust test= 2.36D+00 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-9.14980805D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 -0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 -0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 -0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80238 -0.00000 0.00000 -0.00000 -0.00000 2.80238 R24 2.78317 0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 0.00000 0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 -0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54469 0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 0.00000 0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 -0.00000 0.00000 0.00000 0.00000 2.79109 R33 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 0.00000 0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 -0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 -0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 -0.00000 0.00000 0.00000 0.00000 1.55291 A2 1.86619 0.00000 0.00000 -0.00000 -0.00000 1.86619 A3 1.79354 0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 -0.00000 0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 -0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12358 A12 1.92772 0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 -0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90441 -0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 -0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11732 0.00000 0.00000 -0.00000 -0.00000 2.11732 A25 2.10779 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2.08623 A44 2.19223 -0.00000 0.00000 0.00000 0.00000 2.19223 A45 2.03031 0.00000 0.00000 -0.00000 -0.00000 2.03031 A46 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A47 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A48 1.94176 -0.00000 0.00000 -0.00000 -0.00000 1.94176 A49 1.99250 0.00000 0.00000 -0.00000 -0.00000 1.99250 A50 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19632 A51 2.09429 0.00000 0.00000 -0.00000 -0.00000 2.09429 A52 1.93264 0.00000 0.00000 -0.00000 -0.00000 1.93264 A53 2.10343 0.00000 0.00000 0.00000 0.00000 2.10343 A54 2.24705 -0.00000 0.00000 -0.00000 -0.00000 2.24705 A55 1.99621 -0.00000 0.00000 0.00000 0.00000 1.99622 A56 2.07704 0.00000 0.00000 0.00000 0.00000 2.07704 A57 2.20988 0.00000 0.00000 -0.00000 -0.00000 2.20988 A58 2.11982 -0.00000 0.00000 -0.00000 -0.00000 2.11982 A59 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A60 2.07627 -0.00000 0.00000 0.00000 0.00000 2.07627 A61 2.10805 -0.00000 0.00000 -0.00000 -0.00000 2.10805 A62 2.10103 -0.00000 0.00000 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0.00002 0.00002 1.21140 D23 2.26706 0.00000 0.00000 0.00002 0.00002 2.26708 D24 0.11827 0.00000 0.00000 0.00002 0.00002 0.11829 D25 -1.95585 0.00000 0.00000 0.00002 0.00002 -1.95583 D26 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D27 -3.13383 0.00000 0.00000 0.00000 0.00000 -3.13383 D28 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D29 -3.13413 -0.00000 0.00000 -0.00000 -0.00000 -3.13413 D30 1.16500 0.00000 0.00000 0.00000 0.00000 1.16501 D31 -1.33826 -0.00000 0.00000 0.00001 0.00001 -1.33826 D32 -2.64306 -0.00000 0.00000 0.00001 0.00001 -2.64305 D33 -3.01131 0.00000 0.00000 0.00000 0.00000 -3.01130 D34 0.76862 0.00000 0.00000 0.00000 0.00000 0.76862 D35 -0.53618 0.00000 0.00000 0.00001 0.00001 -0.53617 D36 -0.91170 0.00000 0.00000 0.00000 0.00000 -0.91170 D37 2.86822 0.00000 0.00000 0.00000 0.00000 2.86823 D38 1.56343 -0.00000 0.00000 0.00001 0.00001 1.56343 D39 -0.03816 -0.00000 0.00000 -0.00001 -0.00001 -0.03817 D40 -2.58610 -0.00000 0.00000 0.00000 0.00000 -2.58610 D41 2.45221 -0.00000 0.00000 -0.00001 -0.00001 2.45220 D42 -0.09573 -0.00000 0.00000 -0.00000 -0.00000 -0.09573 D43 0.07595 0.00000 0.00000 0.00001 0.00001 0.07595 D44 2.66618 -0.00000 0.00000 -0.00000 -0.00000 2.66617 D45 -2.38828 0.00000 0.00000 0.00000 0.00000 -2.38827 D46 0.20195 0.00000 0.00000 -0.00000 -0.00000 0.20195 D47 -2.91367 0.00000 0.00000 0.00001 0.00001 -2.91367 D48 0.24498 -0.00000 0.00000 0.00001 0.00001 0.24499 D49 -0.29316 0.00000 0.00000 0.00000 0.00000 -0.29316 D50 2.86549 -0.00000 0.00000 -0.00000 -0.00000 2.86549 D51 2.25700 0.00000 0.00000 0.00001 0.00001 2.25701 D52 -0.86753 0.00000 0.00000 0.00000 0.00000 -0.86752 D53 0.09158 -0.00000 0.00000 -0.00001 -0.00001 0.09157 D54 3.10549 -0.00000 0.00000 -0.00001 -0.00001 3.10549 D55 -2.48192 0.00000 0.00000 0.00000 0.00000 -2.48192 D56 0.53199 -0.00000 0.00000 0.00000 0.00000 0.53199 D57 1.25761 -0.00000 0.00000 -0.00001 -0.00001 1.25761 D58 -2.01166 -0.00000 0.00000 -0.00001 -0.00001 -2.01166 D59 -0.21402 0.00000 0.00000 -0.00000 -0.00000 -0.21402 D60 -2.55878 -0.00000 0.00000 -0.00001 -0.00001 -2.55878 D61 2.28536 0.00000 0.00000 0.00000 0.00000 2.28536 D62 -0.05941 -0.00000 0.00000 0.00000 0.00000 -0.05940 D63 3.13514 -0.00000 0.00000 -0.00000 -0.00000 3.13514 D64 -0.20060 -0.00000 0.00000 -0.00000 -0.00000 -0.20060 D65 -0.02372 0.00000 0.00000 0.00000 0.00000 -0.02372 D66 2.92372 0.00000 0.00000 -0.00000 -0.00000 2.92372 D67 -2.82753 0.00000 0.00000 0.00000 0.00000 -2.82753 D68 0.50822 0.00000 0.00000 0.00000 0.00000 0.50822 D69 0.50432 -0.00000 0.00000 0.00000 0.00000 0.50432 D70 -2.44311 -0.00000 0.00000 0.00000 0.00000 -2.44311 D71 -0.26954 0.00000 0.00000 0.00000 0.00000 -0.26954 D72 2.66466 0.00000 0.00000 -0.00000 -0.00000 2.66466 D73 2.75024 -0.00000 0.00000 -0.00000 -0.00000 2.75024 D74 -0.25929 -0.00000 0.00000 -0.00000 -0.00000 -0.25929 D75 -0.08367 -0.00000 0.00000 -0.00003 -0.00003 -0.08370 D76 3.04324 -0.00000 0.00000 -0.00003 -0.00003 3.04321 D77 1.24515 -0.00000 0.00000 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3.13519 0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 0.00000 -0.00000 -0.00000 -0.01127 D101 -0.00155 -0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 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 0.000036 0.000004 NO Predicted change in Energy=-3.063581D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675904 5.266878 7.282224 2 9 0 -1.112100 8.030594 3.892143 3 9 0 3.895928 9.709994 3.958766 4 8 0 3.114748 5.646230 4.846715 5 1 0 3.306532 5.419904 3.914993 6 7 0 5.274133 7.430745 0.935013 7 7 0 4.410488 6.014540 2.459436 8 7 0 4.980445 7.078956 3.073803 9 7 0 2.050505 7.512682 8.466845 10 7 0 -0.484103 9.387359 15.401948 11 6 0 4.610246 6.276200 1.179776 12 6 0 5.484071 7.909613 2.148453 13 6 0 4.949452 7.185150 4.522159 14 6 0 3.544673 6.939808 5.041691 15 6 0 2.434304 8.036708 4.932840 16 6 0 1.071789 7.565196 4.585887 17 6 0 0.122050 8.444046 4.215629 18 6 0 0.362439 9.864339 4.399245 19 6 0 1.650024 10.255195 4.347574 20 6 0 2.671525 9.404769 4.441673 21 6 0 3.085476 7.562564 6.293819 22 6 0 2.306281 6.890301 7.353246 23 6 0 1.026353 5.483229 8.854795 24 6 0 1.324860 6.728202 9.334691 25 6 0 0.937749 7.281970 10.646729 26 6 0 0.400418 6.469920 11.652761 27 6 0 0.031007 7.006637 12.875499 28 6 0 0.201144 8.375242 13.112452 29 6 0 0.743920 9.195426 12.117810 30 6 0 1.107992 8.648382 10.897412 31 6 0 -0.177868 8.935536 14.378883 32 1 0 4.264339 5.609199 0.403788 33 1 0 5.980284 8.834807 2.399935 34 1 0 0.846362 6.508836 4.649393 35 1 0 -0.458770 10.489131 4.744652 36 1 0 3.720679 8.340021 6.705882 37 1 0 0.459322 4.694702 9.327244 38 1 0 0.277621 5.404638 11.490617 39 1 0 -0.382978 6.371195 13.650080 40 1 0 0.876378 10.255201 12.304034 41 1 0 1.529263 9.276677 10.121824 42 1 0 5.323216 8.167802 4.797239 43 1 0 5.598896 6.417470 4.951402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186881 0.000000 3 F 5.976216 5.282534 0.000000 4 O 2.854100 4.945972 4.232360 0.000000 5 H 3.744411 5.132303 4.330610 0.977809 0.000000 6 N 7.610300 7.063173 4.029579 4.811325 4.098197 7 N 5.594304 6.051124 4.021088 2.741112 1.921186 8 N 5.649286 6.220483 2.980218 2.945632 2.502407 9 N 2.566571 5.585535 5.343832 4.209703 5.164948 10 N 9.358093 11.606498 12.257046 11.762684 12.730270 11 C 6.846092 6.571155 4.474816 4.009964 3.148702 12 C 6.916776 6.823823 3.006793 4.244668 3.749798 13 C 4.691892 6.152570 2.793236 2.416558 2.486751 14 C 3.363180 4.919026 2.995002 1.377024 1.906900 15 C 3.710355 3.695953 2.425912 2.486927 2.940146 16 C 3.594086 2.338214 3.601278 2.814985 3.169614 17 C 4.681118 1.341161 3.988829 4.145152 4.401902 18 C 5.583315 2.407081 3.564181 5.056469 5.353055 19 C 5.787585 3.575695 2.343608 4.861801 5.129443 20 C 5.116848 4.062777 1.351119 3.806195 4.069371 21 C 2.869497 4.858677 3.274257 2.401521 3.209155 22 C 1.742964 4.996481 4.690430 2.912736 3.870937 23 C 1.715139 5.974107 7.076094 4.522463 5.441036 24 C 2.543879 6.103796 6.663486 4.951393 5.917077 25 C 3.990659 7.098362 7.705516 6.407429 7.375276 26 C 4.709115 8.059193 9.050647 7.373487 8.331932 27 C 6.084173 9.113499 10.087312 8.707557 9.671476 28 C 6.769668 9.319737 9.961072 9.179271 10.147449 29 C 6.299601 8.512534 8.761845 8.431278 9.386573 30 C 4.982637 7.374569 7.552775 7.046342 8.000677 31 C 8.201103 10.567091 11.214920 10.607690 11.575565 32 H 7.357314 6.851122 5.439680 4.589393 3.644418 33 H 7.422570 7.292143 2.745988 4.936096 4.594117 34 H 3.026945 2.593212 4.474844 2.434871 2.788827 35 H 6.186116 2.682911 4.493113 6.019479 6.368901 36 H 3.735972 5.600770 3.074766 3.328689 4.060501 37 H 2.447359 6.567942 8.110732 5.294510 6.158327 38 H 4.436749 8.158662 9.399841 7.228353 8.158714 39 H 6.782927 9.924845 11.107573 9.500469 10.454155 40 H 7.123284 8.925403 8.891480 9.047901 9.983073 41 H 4.915619 6.880294 6.616052 6.597021 7.520514 42 H 5.281421 6.500102 2.262420 3.352329 3.520841 43 H 4.706003 6.982955 3.837466 2.603221 2.706328 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193106 6.625928 6.152851 0.000000 10 N 15.693242 14.242246 13.681125 7.618025 0.000000 11 C 1.354116 1.321324 2.090168 7.821927 15.424068 12 C 1.321297 2.200134 1.341604 7.202014 14.610201 13 C 3.610174 2.432208 1.452575 4.906294 12.358926 14 C 4.482952 2.876421 2.439956 3.780530 11.382288 15 C 4.941097 3.756620 3.294866 3.593202 10.951876 16 C 5.568362 4.251264 4.219055 4.002809 11.078279 17 C 6.191379 5.232343 5.174093 4.760170 11.242375 18 C 6.484444 5.913588 5.553480 4.992518 11.045525 19 C 5.723395 5.400776 4.775216 4.964892 11.291892 20 C 4.792390 4.294987 3.551280 4.490843 11.405522 21 C 5.790026 4.342180 3.767398 2.407425 9.951371 22 C 7.091822 5.398520 5.049790 1.301108 8.877114 23 C 9.195619 7.255018 7.183388 2.306094 7.771031 24 C 9.308325 7.569647 7.258447 1.376635 6.866955 25 C 10.636907 8.983211 8.586840 2.458322 5.391329 26 C 11.812976 10.040182 9.744028 3.736334 4.832208 27 C 13.047814 11.342772 10.980683 4.875518 3.509433 28 C 13.225631 11.695223 11.193594 5.074033 2.595330 29 C 12.193928 10.809530 10.208900 4.227095 3.511473 30 C 10.866866 9.436263 8.869490 2.843555 4.834428 31 C 14.585141 13.101849 12.564232 6.476292 1.159563 32 H 2.149398 2.100321 3.130810 8.575383 16.179215 33 H 2.148496 3.228266 2.129973 7.348372 14.530862 34 H 5.852494 4.212272 4.460736 4.126815 11.210418 35 H 7.532148 6.996703 6.633709 5.386133 10.714126 36 H 6.045075 4.890400 4.045899 2.564169 9.715898 37 H 10.054745 8.032464 8.076556 3.348606 7.733894 38 H 11.852891 9.950618 9.785839 4.090252 5.633898 39 H 13.957023 12.179287 11.879599 5.838729 3.489486 40 H 12.512891 11.286685 10.589101 4.860453 3.493012 41 H 10.091036 8.812218 8.149554 2.474334 5.652044 42 H 3.932232 3.306801 2.067198 4.960427 12.152043 43 H 4.154946 2.790082 2.084568 5.113600 12.451387 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060814 3.615606 1.517732 0.000000 15 C 4.681837 4.131590 2.686965 1.564595 0.000000 16 C 5.077773 5.052518 3.896764 2.591144 1.482953 17 C 5.836082 5.771490 4.998259 3.828768 2.454961 18 C 6.425230 5.926055 5.313554 4.369467 2.813821 19 C 5.884748 5.003779 4.510198 3.881145 2.424730 20 C 4.917983 3.924890 3.181532 2.682992 1.472790 21 C 5.489362 4.801849 2.599159 1.471908 1.581487 22 C 6.617938 6.182816 3.884371 2.622852 2.681232 23 C 8.507585 8.410327 6.087609 4.796178 4.887158 24 C 8.803449 8.386703 6.042097 4.837582 4.724336 25 C 10.204019 9.658348 7.322124 6.191089 5.954649 26 C 11.289091 10.874194 8.488271 7.335760 7.193668 27 C 12.581450 12.067343 9.695424 8.585969 8.361980 28 C 12.893212 12.179302 9.887158 8.853070 8.485733 29 C 11.962898 11.113524 8.911881 7.937474 7.471534 30 C 10.598372 9.810206 7.585626 6.568570 6.140796 31 C 14.290365 13.516415 11.247589 10.248092 9.841700 32 H 1.080138 3.134247 4.462508 4.878379 5.454735 33 H 3.148374 1.079562 2.878857 4.062277 4.430185 34 H 5.124371 5.452084 4.160401 2.760528 2.221777 35 H 7.493467 6.979364 6.341503 5.358497 3.797324 36 H 5.965613 4.905605 2.759032 2.181996 2.211434 37 H 9.279684 9.333745 7.032243 5.738106 5.863476 38 H 11.218052 10.984445 8.576458 7.390468 7.388065 39 H 13.433160 13.002938 10.602654 9.479142 9.311353 40 H 12.390453 11.395983 9.304446 8.417437 7.853874 41 H 9.922476 9.004666 6.886830 5.943954 5.411301 42 H 4.143974 2.666196 1.086726 2.175073 2.895063 43 H 3.901608 3.177451 1.093324 2.121513 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761747 2.373263 1.346594 0.000000 20 C 2.442127 2.733845 2.354758 1.332495 0.000000 21 C 2.640450 3.725289 4.037637 3.619206 2.644905 22 C 3.104469 4.126697 4.620557 4.559303 3.864351 23 C 4.749761 5.577281 6.283855 6.593608 6.128680 24 C 4.828638 5.531335 5.926233 6.116923 5.737521 25 C 6.068937 6.585957 6.784591 7.001911 6.783434 26 C 7.182693 7.699714 8.008559 8.321993 8.109935 27 C 8.373344 8.778826 8.951156 9.268217 9.157117 28 C 8.609095 8.897441 8.841007 9.080559 9.074421 29 C 7.713301 7.962145 7.756882 7.894346 7.917232 30 C 6.403902 6.757223 6.652863 6.765798 6.685307 31 C 9.967058 10.179550 10.037320 10.281529 10.348302 32 H 5.613221 6.302781 7.021020 6.631242 5.766101 33 H 5.521198 6.145595 6.051228 4.956002 3.929560 34 H 1.082010 2.111354 3.399435 3.843458 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480138 4.377478 4.349931 3.676563 2.713127 37 H 5.576318 6.348224 7.142809 7.558701 7.137744 38 H 7.278325 7.885915 8.377570 8.742680 8.451002 39 H 9.257515 9.672674 9.916434 10.283733 10.165005 40 H 8.175825 8.322955 7.931116 7.993984 8.109408 41 H 5.812491 6.128349 5.869816 5.857819 5.795281 42 H 4.299121 5.240869 5.257942 4.248735 2.947538 43 H 4.684611 5.885933 6.293351 5.539524 4.213464 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423370 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540541 1.475790 0.000000 26 C 6.092755 4.721744 3.032155 2.508934 1.400089 27 C 7.277180 5.973750 4.413337 3.780066 2.421859 28 C 7.448059 6.309129 5.212711 4.271646 2.796001 29 C 6.485984 5.518663 4.950499 3.764364 2.421355 30 C 5.126648 4.133747 3.767910 2.485200 1.399609 31 C 8.826252 7.727455 6.624509 5.707397 4.231767 32 H 6.316472 7.332815 9.050963 9.468565 10.898725 33 H 5.016059 6.466428 8.799984 8.614035 9.790203 34 H 2.971214 3.096400 4.332397 4.714774 6.047654 35 H 4.850401 5.234677 6.645142 6.196320 6.860806 36 H 1.085227 2.126332 4.476436 3.904939 4.939074 37 H 4.931834 3.482612 1.080049 2.210053 2.943448 38 H 6.288673 4.841538 2.741228 2.737982 2.161548 39 H 8.219739 6.866710 5.076363 4.654755 3.404988 40 H 6.946444 6.154468 5.889946 4.632262 3.404486 41 H 4.473657 3.736786 4.030947 2.675085 2.145756 42 H 2.759266 4.155368 6.491051 6.216734 7.364344 43 H 3.070929 4.102894 6.084196 6.130022 7.410156 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411827 2.787122 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455542 3.722436 32 H 11.925188 13.244527 13.626103 12.746477 11.371689 33 H 11.060849 12.184972 12.180627 11.044756 9.796995 34 H 7.017659 8.281390 8.690405 7.937601 6.609376 35 H 8.038298 8.858799 8.655870 7.581794 6.610564 36 H 6.244439 7.311344 7.309754 6.235525 4.948752 37 H 2.926243 4.256596 5.285909 5.303279 4.303230 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405001 3.871143 40 H 3.870278 3.405054 2.154931 1.084134 2.148045 41 H 3.390567 3.870475 3.394163 2.146468 1.083403 42 H 8.609003 9.726976 9.768389 8.695788 7.430424 43 H 8.481458 9.702567 9.978544 9.090942 7.778189 31 32 33 34 35 31 C 0.000000 32 H 15.036655 0.000000 33 H 13.469528 4.163365 0.000000 34 H 10.079727 5.524226 6.068554 0.000000 35 H 9.762734 8.060061 7.049532 4.189891 0.000000 36 H 8.627181 6.889800 4.887925 3.980462 5.092435 37 H 6.626443 9.743846 9.777991 5.032213 7.444357 38 H 4.584407 11.783613 11.266184 6.953061 8.479527 39 H 2.673774 14.058536 13.157745 9.085295 9.811717 40 H 2.675435 13.216635 11.232032 8.522304 7.679948 41 H 4.599263 10.741101 8.923811 6.170478 5.859719 42 H 11.075164 5.193272 2.573654 4.776636 6.230786 43 H 11.339711 4.807820 3.535386 4.762996 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585196 2.284120 0.000000 39 H 8.302900 4.712431 2.456401 0.000000 40 H 6.564850 6.320946 4.954606 4.299223 0.000000 41 H 4.165127 4.771858 4.293353 4.954501 2.479074 42 H 2.498141 7.499390 8.825781 10.684627 8.971264 43 H 3.209689 6.966430 8.491356 10.557081 9.544189 41 42 43 41 H 0.000000 42 H 6.631357 0.000000 43 H 7.174276 1.778603 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): 0.3240871 0.0641932 0.0618320 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 2862.2130035936 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 = 2862.1789113686 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000045 0.000026 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3367. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3451 1166. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1131. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1773 1314. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001132 -0.000000462 0.000000165 2 9 -0.000000279 -0.000001812 0.000000058 3 9 -0.000001215 0.000000882 -0.000000122 4 8 0.000000928 0.000000577 -0.000000034 5 1 0.000001166 0.000000326 0.000000203 6 7 -0.000000261 0.000001668 -0.000000333 7 7 0.000000973 0.000001022 -0.000000156 8 7 0.000000191 0.000001524 0.000000269 9 7 -0.000000073 -0.000000044 -0.000000018 10 7 -0.000000829 -0.000001004 -0.000000104 11 6 0.000000629 0.000000726 0.000000320 12 6 -0.000000054 0.000001134 0.000000142 13 6 0.000000044 0.000001362 -0.000000122 14 6 0.000000102 0.000000631 -0.000000148 15 6 0.000000089 0.000000238 -0.000000366 16 6 -0.000000255 -0.000000493 0.000000033 17 6 -0.000000502 -0.000001194 0.000000060 18 6 -0.000001067 -0.000001201 -0.000000051 19 6 -0.000001201 0.000000060 -0.000000169 20 6 -0.000001182 -0.000000057 0.000000032 21 6 0.000000065 0.000000180 0.000000293 22 6 0.000000469 0.000000194 0.000000109 23 6 0.000001372 -0.000000379 -0.000000158 24 6 0.000000411 -0.000000270 0.000000086 25 6 0.000000254 -0.000000323 0.000000035 26 6 0.000000703 -0.000000644 -0.000000129 27 6 0.000000357 -0.000000485 0.000000221 28 6 -0.000000320 -0.000000873 -0.000000162 29 6 -0.000000878 -0.000000597 0.000000210 30 6 -0.000000492 -0.000000740 -0.000000125 31 6 -0.000000642 -0.000000977 0.000000179 32 1 0.000000918 0.000000823 -0.000000083 33 1 -0.000000661 0.000001898 -0.000000045 34 1 0.000000512 -0.000000910 0.000000025 35 1 -0.000001547 -0.000001374 -0.000000085 36 1 -0.000000411 0.000000917 -0.000000051 37 1 0.000001480 -0.000000845 0.000000158 38 1 0.000001146 -0.000000885 0.000000074 39 1 0.000000659 -0.000001048 0.000000094 40 1 -0.000001300 -0.000000449 -0.000000064 41 1 -0.000000764 -0.000000180 -0.000000166 42 1 -0.000000324 0.000001527 -0.000000010 43 1 0.000000656 0.000001560 -0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001898 RMS 0.000000716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000086 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 DE= 6.96D-11 DEPred=-3.06D-11 R=-2.27D+00 Trust test=-2.27D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21264 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.04617860D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487806D-03 Quartic linear search produced a step of -0.87483. Iteration 1 RMS(Cart)= 0.00003064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 -0.00000 0.00000 3.29372 R2 3.24114 -0.00000 -0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 -0.00000 -0.00000 0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 -0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 -0.00000 0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 -0.00000 0.00000 0.00000 2.60146 R15 2.19126 -0.00000 -0.00000 0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 0.00000 -0.00000 0.00000 -0.00000 2.95666 R22 2.78150 0.00000 -0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 0.00000 0.00000 -0.00000 0.00000 2.80238 R24 2.78317 0.00000 -0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 0.00000 0.00000 -0.00000 0.00000 2.98858 R26 2.54340 -0.00000 -0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 -0.00000 0.00000 2.04470 R28 2.74416 0.00000 -0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54469 R30 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 0.00000 0.00000 -0.00000 0.00000 2.51805 R32 2.79109 -0.00000 -0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 -0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 -0.00000 -0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 -0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 -0.00000 -0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 0.00000 0.00000 -0.00000 0.00000 2.04854 R43 2.64333 -0.00000 -0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 0.00000 0.00000 -0.00000 0.00000 2.71321 R45 2.61928 0.00000 0.00000 -0.00000 0.00000 2.61928 R46 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 -0.00000 -0.00000 0.00000 -0.00000 1.55291 A2 1.86619 0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 -0.00000 -0.00000 0.00000 -0.00000 1.79354 A4 1.79261 0.00000 0.00000 -0.00000 0.00000 1.79261 A5 1.90881 -0.00000 -0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 0.00000 -0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 -0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 -0.00000 -0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 -0.00000 -0.00000 -0.00000 -0.00000 2.15754 A11 2.12358 0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 0.00000 0.00000 -0.00000 0.00000 1.92772 A13 2.21125 -0.00000 -0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 -0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90441 -0.00000 -0.00000 -0.00000 -0.00000 1.90441 A18 1.95828 -0.00000 -0.00000 0.00000 0.00000 1.95828 A19 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 0.00000 0.00000 -0.00000 0.00000 1.97400 A22 2.01215 0.00000 0.00000 -0.00000 0.00000 2.01215 A23 2.00480 -0.00000 -0.00000 0.00000 0.00000 2.00480 A24 2.11732 -0.00000 0.00000 0.00000 0.00000 2.11733 A25 2.10779 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0.00000 0.00000 2.08623 A44 2.19223 -0.00000 -0.00000 -0.00000 -0.00000 2.19223 A45 2.03031 0.00000 0.00000 -0.00000 0.00000 2.03031 A46 2.13710 0.00000 -0.00000 0.00000 -0.00000 2.13710 A47 1.93155 -0.00000 -0.00000 0.00000 -0.00000 1.93155 A48 1.94176 0.00000 0.00000 0.00000 0.00000 1.94176 A49 1.99250 0.00000 0.00000 -0.00000 0.00000 1.99250 A50 2.19632 -0.00000 -0.00000 -0.00000 -0.00000 2.19631 A51 2.09429 0.00000 0.00000 0.00000 0.00000 2.09429 A52 1.93264 0.00000 0.00000 0.00000 0.00000 1.93264 A53 2.10343 -0.00000 -0.00000 -0.00000 -0.00000 2.10343 A54 2.24705 -0.00000 0.00000 0.00000 0.00000 2.24705 A55 1.99622 -0.00000 -0.00000 -0.00000 -0.00000 1.99621 A56 2.07704 0.00000 -0.00000 -0.00000 -0.00000 2.07704 A57 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A58 2.11982 0.00000 0.00000 0.00000 0.00000 2.11982 A59 2.08709 0.00000 -0.00000 0.00000 -0.00000 2.08709 A60 2.07627 -0.00000 -0.00000 -0.00000 -0.00000 2.07627 A61 2.10805 0.00000 0.00000 -0.00000 0.00000 2.10805 A62 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0.00000 0.00000 -0.00978 D4 3.12066 -0.00000 0.00000 0.00000 0.00000 3.12066 D5 -0.84430 0.00000 0.00001 0.00001 0.00002 -0.84428 D6 1.69926 0.00000 0.00002 0.00001 0.00002 1.69929 D7 2.92276 0.00000 0.00002 0.00001 0.00002 2.92278 D8 -0.00841 0.00000 0.00000 -0.00000 0.00000 -0.00841 D9 3.13385 0.00000 0.00000 -0.00000 -0.00000 3.13385 D10 0.00782 -0.00000 -0.00000 0.00000 -0.00000 0.00782 D11 -3.12800 0.00000 -0.00000 -0.00000 -0.00000 -3.12800 D12 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D13 3.12077 -0.00000 -0.00000 -0.00000 -0.00000 3.12076 D14 0.00545 -0.00000 -0.00000 -0.00000 -0.00000 0.00545 D15 -3.13680 0.00000 0.00000 -0.00000 0.00000 -3.13680 D16 -0.00509 0.00000 0.00000 -0.00000 0.00000 -0.00509 D17 3.13099 -0.00000 0.00000 0.00000 0.00000 3.13099 D18 -3.12316 0.00000 0.00001 0.00000 0.00001 -3.12316 D19 0.01292 -0.00000 0.00000 0.00000 0.00001 0.01293 D20 -0.84887 -0.00000 -0.00001 -0.00000 -0.00002 -0.84889 D21 -2.99767 -0.00000 -0.00001 -0.00000 -0.00002 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1.25761 D58 -2.01166 0.00000 0.00001 -0.00000 0.00000 -2.01166 D59 -0.21402 0.00000 0.00000 -0.00000 0.00000 -0.21402 D60 -2.55878 0.00000 0.00000 -0.00000 0.00000 -2.55878 D61 2.28536 0.00000 -0.00000 0.00000 -0.00000 2.28536 D62 -0.05940 0.00000 -0.00000 0.00000 -0.00000 -0.05941 D63 3.13514 0.00000 0.00000 -0.00000 0.00000 3.13514 D64 -0.20060 0.00000 0.00000 -0.00000 0.00000 -0.20060 D65 -0.02372 0.00000 -0.00000 0.00000 0.00000 -0.02372 D66 2.92372 0.00000 0.00000 0.00000 0.00000 2.92372 D67 -2.82753 -0.00000 -0.00000 -0.00000 -0.00000 -2.82753 D68 0.50822 -0.00000 -0.00000 -0.00000 -0.00000 0.50822 D69 0.50432 -0.00000 -0.00000 -0.00000 -0.00000 0.50432 D70 -2.44311 -0.00000 -0.00000 -0.00000 -0.00000 -2.44311 D71 -0.26954 -0.00000 -0.00000 0.00000 0.00000 -0.26954 D72 2.66466 0.00000 0.00000 0.00000 0.00000 2.66466 D73 2.75024 0.00000 0.00000 0.00000 0.00000 2.75024 D74 -0.25929 0.00000 0.00000 0.00000 0.00000 -0.25929 D75 -0.08370 0.00000 0.00003 0.00001 0.00004 -0.08366 D76 3.04321 0.00000 0.00003 0.00001 0.00003 3.04324 D77 1.24512 0.00000 0.00002 0.00001 0.00003 1.24516 D78 -1.91116 0.00000 0.00003 0.00001 0.00003 -1.91112 D79 -2.69732 0.00000 0.00002 0.00001 0.00003 -2.69728 D80 0.42959 0.00000 0.00002 0.00001 0.00003 0.42962 D81 0.00920 -0.00000 -0.00000 -0.00000 -0.00000 0.00920 D82 3.13985 -0.00000 -0.00000 0.00000 -0.00000 3.13985 D83 -3.12008 0.00000 -0.00000 -0.00000 -0.00000 -3.12008 D84 0.01057 -0.00000 -0.00000 0.00000 -0.00000 0.01057 D85 -2.95254 -0.00000 -0.00003 -0.00000 -0.00003 -2.95257 D86 0.18978 -0.00000 -0.00003 -0.00000 -0.00003 0.18975 D87 0.20045 -0.00000 -0.00003 -0.00000 -0.00004 0.20042 D88 -2.94042 -0.00000 -0.00003 -0.00001 -0.00004 -2.94045 D89 -3.13180 0.00000 0.00000 -0.00000 -0.00000 -3.13180 D90 0.02286 0.00000 -0.00000 -0.00000 -0.00000 0.02285 D91 0.00907 0.00000 -0.00000 -0.00000 -0.00000 0.00907 D92 -3.11945 -0.00000 -0.00000 -0.00000 -0.00000 -3.11946 D93 3.13372 -0.00000 -0.00000 0.00000 0.00000 3.13372 D94 -0.00710 -0.00000 -0.00000 0.00000 0.00000 -0.00710 D95 -0.00717 -0.00000 0.00000 0.00000 0.00000 -0.00717 D96 3.13519 -0.00000 0.00000 0.00000 0.00000 3.13519 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00476 D98 -3.13999 -0.00000 -0.00000 0.00000 -0.00000 -3.13999 D99 3.12396 0.00000 0.00000 -0.00000 0.00000 3.12396 D100 -0.01127 0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 0.00000 -0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 -0.00000 0.00000 -0.00000 -3.13956 D103 3.13370 0.00000 0.00000 -0.00000 0.00000 3.13370 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 0.00000 -0.00000 -0.00000 -0.00000 -3.13986 D107 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D109 0.00100 -0.00000 -0.00000 0.00000 0.00000 0.00100 D110 -3.14138 -0.00000 -0.00000 0.00000 -0.00000 -3.14138 D111 -3.13890 -0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00191 -0.00000 -0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.889000D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675965 5.266854 7.282242 2 9 0 -1.112107 8.030612 3.892209 3 9 0 3.895928 9.709998 3.958767 4 8 0 3.114749 5.646231 4.846705 5 1 0 3.306542 5.419900 3.914986 6 7 0 5.274097 7.430747 0.934993 7 7 0 4.410495 6.014526 2.459426 8 7 0 4.980441 7.078953 3.073787 9 7 0 2.050514 7.512678 8.466841 10 7 0 -0.484158 9.387380 15.401914 11 6 0 4.610233 6.276189 1.179764 12 6 0 5.484041 7.909617 2.148431 13 6 0 4.949456 7.185147 4.522143 14 6 0 3.544680 6.939806 5.041685 15 6 0 2.434313 8.036711 4.932851 16 6 0 1.071791 7.565204 4.585916 17 6 0 0.122050 8.444058 4.215677 18 6 0 0.362446 9.864350 4.399294 19 6 0 1.650032 10.255204 4.347607 20 6 0 2.671531 9.404774 4.441689 21 6 0 3.085499 7.562557 6.293821 22 6 0 2.306309 6.890291 7.353250 23 6 0 1.026403 5.483208 8.854807 24 6 0 1.324880 6.728193 9.334692 25 6 0 0.937751 7.281967 10.646722 26 6 0 0.400395 6.469925 11.652746 27 6 0 0.030969 7.006648 12.875477 28 6 0 0.201117 8.375252 13.112432 29 6 0 0.743918 9.195428 12.117797 30 6 0 1.108005 8.648377 10.897406 31 6 0 -0.177911 8.935551 14.378855 32 1 0 4.264330 5.609183 0.403780 33 1 0 5.980242 8.834820 2.399907 34 1 0 0.846364 6.508844 4.649422 35 1 0 -0.458757 10.489143 4.744714 36 1 0 3.720708 8.340010 6.705882 37 1 0 0.459388 4.694673 9.327262 38 1 0 0.277586 5.404644 11.490602 39 1 0 -0.383037 6.371212 13.650052 40 1 0 0.876384 10.255201 12.304021 41 1 0 1.529296 9.276666 10.121824 42 1 0 5.323223 8.167799 4.797220 43 1 0 5.598901 6.417466 4.951381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186908 0.000000 3 F 5.976223 5.282535 0.000000 4 O 2.854097 4.945972 4.232360 0.000000 5 H 3.744411 5.132328 4.330615 0.977809 0.000000 6 N 7.610293 7.063184 4.029584 4.811317 4.098187 7 N 5.594303 6.051165 4.021109 2.741113 1.921184 8 N 5.649279 6.220499 2.980228 2.945630 2.502401 9 N 2.566571 5.585489 5.343828 4.209704 5.164950 10 N 9.358095 11.606397 12.257032 11.762685 12.730272 11 C 6.846088 6.571190 4.474833 4.009960 3.148696 12 C 6.916766 6.823824 3.006791 4.244660 3.749788 13 C 4.691880 6.152574 2.793239 2.416558 2.486745 14 C 3.363177 4.919026 2.995003 1.377024 1.906902 15 C 3.710368 3.695953 2.425911 2.486927 2.940158 16 C 3.594107 2.338214 3.601278 2.814985 3.169634 17 C 4.681143 1.341161 3.988829 4.145151 4.401924 18 C 5.583340 2.407081 3.564181 5.056469 5.353073 19 C 5.787606 3.575697 2.343607 4.861802 5.129459 20 C 5.116861 4.062778 1.351119 3.806195 4.069382 21 C 2.869497 4.858674 3.274259 2.401521 3.209158 22 C 1.742964 4.996469 4.690431 2.912736 3.870940 23 C 1.715139 5.974100 7.076096 4.522461 5.441036 24 C 2.543879 6.103754 6.663483 4.951394 5.917079 25 C 3.990660 7.098298 7.705510 6.407429 7.375278 26 C 4.709115 8.059115 9.050643 7.373492 8.331937 27 C 6.084174 9.113410 10.087305 8.707561 9.671481 28 C 6.769669 9.319648 9.961061 9.179272 10.147451 29 C 6.299602 8.512457 8.761832 8.431276 9.386573 30 C 4.982639 7.374505 7.552765 7.046339 8.000676 31 C 8.201104 10.566995 11.214908 10.607692 11.575568 32 H 7.357314 6.851170 5.439701 4.589389 3.644414 33 H 7.422558 7.292128 2.745969 4.936088 4.594106 34 H 3.026965 2.593213 4.474844 2.434870 2.788847 35 H 6.186144 2.682910 4.493113 6.019480 6.368920 36 H 3.735967 5.600767 3.074770 3.328689 4.060502 37 H 2.447358 6.567944 8.110735 5.294507 6.158325 38 H 4.436749 8.158586 9.399840 7.228363 8.158723 39 H 6.782927 9.924750 11.107566 9.500475 10.454162 40 H 7.123286 8.925328 8.891465 9.047897 9.983071 41 H 4.915621 6.880244 6.616040 6.597014 7.520511 42 H 5.281412 6.500103 2.262422 3.352329 3.520836 43 H 4.705980 6.982959 3.837469 2.603223 2.706319 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193103 6.625935 6.152855 0.000000 10 N 15.693238 14.242253 13.681133 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821929 15.424069 12 C 1.321297 2.200134 1.341604 7.202012 14.610202 13 C 3.610174 2.432207 1.452574 4.906301 12.358941 14 C 4.482948 2.876428 2.439957 3.780531 11.382289 15 C 4.941097 3.756642 3.294873 3.593188 10.951852 16 C 5.568365 4.251294 4.219066 4.002779 11.078227 17 C 6.191388 5.232381 5.174107 4.760130 11.242297 18 C 6.484453 5.913623 5.553493 4.992482 11.045446 19 C 5.723404 5.400809 4.775229 4.964869 11.291837 20 C 4.792396 4.295014 3.551291 4.490829 11.405490 21 C 5.790024 4.342189 3.767400 2.407426 9.951371 22 C 7.091818 5.398526 5.049790 1.301108 8.877114 23 C 9.195612 7.255018 7.183385 2.306094 7.771034 24 C 9.308321 7.569652 7.258450 1.376635 6.866956 25 C 10.636904 8.983217 8.586845 2.458322 5.391330 26 C 11.812976 10.040191 9.744038 3.736337 4.832209 27 C 13.047813 11.342781 10.980694 4.875520 3.509434 28 C 13.225628 11.695231 11.193602 5.074033 2.595330 29 C 12.193921 10.809535 10.208903 4.227093 3.511473 30 C 10.866859 9.436267 8.869491 2.843551 4.834428 31 C 14.585138 13.101857 12.564240 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575386 16.179213 33 H 2.148496 3.228266 2.129973 7.348368 14.530863 34 H 5.852496 4.212299 4.460745 4.126784 11.210368 35 H 7.532156 6.996739 6.633722 5.386095 10.714030 36 H 6.045075 4.890406 4.045900 2.564178 9.715908 37 H 10.054736 8.032461 8.076550 3.348605 7.733898 38 H 11.852894 9.950630 9.785854 4.090257 5.633897 39 H 13.957024 12.179298 11.879612 5.838732 3.489486 40 H 12.512882 11.286688 10.589101 4.860449 3.493012 41 H 10.091027 8.812219 8.149551 2.474326 5.652044 42 H 3.932233 3.306802 2.067198 4.960437 12.152061 43 H 4.154950 2.790073 2.084567 5.113610 12.451412 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060815 3.615601 1.517732 0.000000 15 C 4.681851 4.131584 2.686966 1.564595 0.000000 16 C 5.077795 5.052514 3.896767 2.591144 1.482953 17 C 5.836113 5.771489 4.998263 3.828767 2.454961 18 C 6.425260 5.926053 5.313557 4.369466 2.813820 19 C 5.884776 5.003777 4.510201 3.881146 2.424731 20 C 4.918004 3.924887 3.181534 2.682993 1.472790 21 C 5.489366 4.801845 2.599157 1.471908 1.581488 22 C 6.617939 6.182811 3.884371 2.622852 2.681230 23 C 8.507582 8.410320 6.087604 4.796176 4.887160 24 C 8.803449 8.386700 6.042101 4.837583 4.724327 25 C 10.204020 9.658346 7.322132 6.191090 5.954634 26 C 11.289094 10.874198 8.488286 7.335766 7.193652 27 C 12.581452 12.067347 9.695441 8.585974 8.361962 28 C 12.893213 12.179303 9.887170 8.853072 8.485712 29 C 11.962897 11.113520 8.911887 7.937472 7.471513 30 C 10.598370 9.810200 7.585630 6.568568 6.140778 31 C 14.290365 13.516416 11.247603 10.248094 9.841678 32 H 1.080138 3.134247 4.462508 4.878383 5.454754 33 H 3.148375 1.079562 2.878858 4.062268 4.430169 34 H 5.124390 5.452080 4.160403 2.760527 2.221777 35 H 7.493498 6.979362 6.341506 5.358497 3.797325 36 H 5.965617 4.905603 2.759030 2.181997 2.211434 37 H 9.279679 9.333736 7.032236 5.738103 5.863480 38 H 11.218057 10.984454 8.576478 7.390478 7.388054 39 H 13.433163 13.002945 10.602674 9.479148 9.311334 40 H 12.390450 11.395976 9.304449 8.417433 7.853852 41 H 9.922473 9.004656 6.886826 5.943947 5.411283 42 H 4.143975 2.666197 1.086726 2.175073 2.895062 43 H 3.901604 3.177458 1.093325 2.121513 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761748 2.373264 1.346594 0.000000 20 C 2.442128 2.733845 2.354757 1.332495 0.000000 21 C 2.640448 3.725287 4.037636 3.619208 2.644906 22 C 3.104461 4.126687 4.620550 4.559301 3.864350 23 C 4.749758 5.577277 6.283856 6.593611 6.128682 24 C 4.828614 5.531303 5.926205 6.116906 5.737511 25 C 6.068902 6.585907 6.784544 7.001881 6.783417 26 C 7.182653 7.699655 8.008504 8.321958 8.109916 27 C 8.373298 8.778758 8.951090 9.268174 9.157093 28 C 8.609049 8.897372 8.840939 9.080513 9.074395 29 C 7.713259 7.962084 7.756820 7.894302 7.917206 30 C 6.403865 6.757171 6.652812 6.765763 6.685285 31 C 9.967009 10.179476 10.037245 10.281478 10.348273 32 H 5.613251 6.302822 7.021060 6.631278 5.766128 33 H 5.521182 6.145578 6.051208 4.955981 3.929541 34 H 1.082010 2.111355 3.399435 3.843460 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480136 4.377475 4.349930 3.676565 2.713129 37 H 5.576320 6.348228 7.142817 7.558710 7.137749 38 H 7.278288 7.885859 8.377519 8.742649 8.450987 39 H 9.257468 9.672603 9.916364 10.283688 10.164981 40 H 8.175782 8.322894 7.931053 7.993938 8.109380 41 H 5.812460 6.128307 5.869775 5.857789 5.795261 42 H 4.299122 5.240870 5.257941 4.248735 2.947539 43 H 4.684612 5.885935 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092758 4.721746 3.032154 2.508934 1.400089 27 C 7.277182 5.973751 4.413338 3.780067 2.421859 28 C 7.448059 6.309129 5.212714 4.271646 2.796001 29 C 6.485982 5.518661 4.950503 3.764364 2.421356 30 C 5.126645 4.133744 3.767913 2.485200 1.399609 31 C 8.826252 7.727455 6.624512 5.707398 4.231768 32 H 6.316479 7.332818 9.050962 9.468566 10.898725 33 H 5.016050 6.466420 8.799975 8.614030 9.790201 34 H 2.971210 3.096389 4.332391 4.714748 6.047618 35 H 4.850401 5.234671 6.645145 6.196289 6.860752 36 H 1.085227 2.126334 4.476436 3.904944 4.939082 37 H 4.931834 3.482611 1.080050 2.210053 2.943450 38 H 6.288680 4.841544 2.741225 2.737983 2.161548 39 H 8.219743 6.866713 5.076362 4.654756 3.404988 40 H 6.946439 6.154465 5.889950 4.632262 3.404487 41 H 4.473650 3.736781 4.030950 2.675085 2.145756 42 H 2.759265 4.155369 6.491048 6.216741 7.364356 43 H 3.070923 4.102890 6.084186 6.130027 7.410168 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722436 32 H 11.925188 13.244527 13.626102 12.746476 11.371688 33 H 11.060852 12.184976 12.180627 11.044750 9.796987 34 H 7.017617 8.281344 8.690360 7.937559 6.609339 35 H 8.038232 8.858720 8.655788 7.581720 6.610506 36 H 6.244451 7.311357 7.309764 6.235530 4.948756 37 H 2.926239 4.256595 5.285913 5.303285 4.303235 38 H 1.084525 2.131928 3.385363 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609022 9.726997 9.768406 8.695798 7.430430 43 H 8.481481 9.702593 9.978565 9.090954 7.778196 31 32 33 34 35 31 C 0.000000 32 H 15.036654 0.000000 33 H 13.469528 4.163366 0.000000 34 H 10.079678 5.524252 6.068541 0.000000 35 H 9.762643 8.060103 7.049512 4.189892 0.000000 36 H 8.627191 6.889807 4.887919 3.980459 5.092434 37 H 6.626446 9.743842 9.777980 5.032212 7.444369 38 H 4.584407 11.783615 11.266194 6.953022 8.479465 39 H 2.673774 14.058536 13.157752 9.085247 9.811633 40 H 2.675435 13.216634 11.232022 8.522264 7.679873 41 H 4.599264 10.741100 8.923797 6.170447 5.859673 42 H 11.075182 5.193274 2.573655 4.776636 6.230786 43 H 11.339735 4.807814 3.535398 4.762997 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549444 0.000000 38 H 6.585211 2.284108 0.000000 39 H 8.302915 4.712428 2.456400 0.000000 40 H 6.564853 6.320954 4.954605 4.299223 0.000000 41 H 4.165126 4.771865 4.293353 4.954500 2.479074 42 H 2.498140 7.499385 8.825805 10.684651 8.971270 43 H 3.209682 6.966416 8.491385 10.557112 9.544197 41 42 43 41 H 0.000000 42 H 6.631356 0.000000 43 H 7.174273 1.778603 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): 0.3240877 0.0641934 0.0618321 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 2862.2134045748 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 = 2862.1793123553 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000001 0.000004 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000037 -0.000020 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1092. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 2346 1840. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1092. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1800 1307. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001095 -0.000000285 0.000000030 2 9 -0.000000214 -0.000001769 0.000000053 3 9 -0.000001021 0.000000859 -0.000000154 4 8 0.000001058 0.000000377 0.000000102 5 1 0.000001018 0.000000430 0.000000040 6 7 -0.000000087 0.000001469 -0.000000126 7 7 0.000000859 0.000000991 0.000000000 8 7 0.000000005 0.000001420 0.000000062 9 7 0.000000201 -0.000000062 0.000000196 10 7 -0.000000828 -0.000001034 -0.000000046 11 6 0.000000665 0.000000909 0.000000093 12 6 -0.000000084 0.000001404 0.000000022 13 6 0.000000174 0.000001271 -0.000000022 14 6 0.000000340 0.000000744 0.000000007 15 6 -0.000000167 -0.000000101 -0.000000079 16 6 -0.000000057 -0.000000609 -0.000000017 17 6 -0.000000503 -0.000001082 -0.000000037 18 6 -0.000001140 -0.000001015 0.000000010 19 6 -0.000001499 -0.000000228 -0.000000094 20 6 -0.000001085 0.000000069 -0.000000078 21 6 -0.000000061 0.000000426 -0.000000077 22 6 0.000000407 0.000000068 0.000000062 23 6 0.000001089 -0.000000464 0.000000021 24 6 0.000000487 -0.000000300 0.000000008 25 6 0.000000188 -0.000000464 0.000000010 26 6 0.000000699 -0.000000728 0.000000036 27 6 0.000000306 -0.000000828 0.000000047 28 6 -0.000000342 -0.000000772 -0.000000021 29 6 -0.000000711 -0.000000538 -0.000000009 30 6 -0.000000542 -0.000000437 -0.000000073 31 6 -0.000000596 -0.000000919 0.000000050 32 1 0.000000964 0.000000808 0.000000035 33 1 -0.000000720 0.000001834 -0.000000075 34 1 0.000000522 -0.000000798 0.000000060 35 1 -0.000001454 -0.000001459 -0.000000056 36 1 -0.000000445 0.000000885 -0.000000052 37 1 0.000001482 -0.000000773 0.000000110 38 1 0.000001124 -0.000000790 0.000000085 39 1 0.000000652 -0.000001043 0.000000068 40 1 -0.000001265 -0.000000465 -0.000000064 41 1 -0.000000779 -0.000000217 -0.000000052 42 1 -0.000000364 0.000001526 -0.000000035 43 1 0.000000630 0.000001687 -0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001834 RMS 0.000000700 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 0.000000075 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= -5.73D-11 DEPred=-2.89D-11 R= 1.98D+00 Trust test= 1.98D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21264 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.13902891D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487789D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29372 R2 3.24114 0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 -0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 0.00000 0.00000 -0.00000 -0.00000 2.95665 R22 2.78150 -0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80238 0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 -0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 -0.00000 0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 -0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54469 -0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 -0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 0.00000 0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 -0.00000 0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 -0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 -0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86620 0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 -0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 -0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 -0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 -0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 0.00000 0.00000 -0.00000 -0.00000 2.15754 A11 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90441 -0.00000 0.00000 -0.00000 -0.00000 1.90440 A18 1.95828 -0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A20 1.90840 0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 0.00000 0.00000 0.00000 0.00000 1.97400 A22 2.01215 -0.00000 0.00000 0.00000 0.00000 2.01216 A23 2.00480 -0.00000 0.00000 -0.00000 -0.00000 2.00480 A24 2.11733 -0.00000 0.00000 -0.00000 -0.00000 2.11733 A25 2.10779 -0.00000 0.00000 -0.00000 -0.00000 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-0.00717 D96 3.13519 -0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00476 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 0.00000 0.00000 3.12396 D100 -0.01126 0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13370 0.00000 0.00000 0.00000 0.00000 3.13371 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 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=-1.916686D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675949 5.266863 7.282231 2 9 0 -1.112118 8.030609 3.892226 3 9 0 3.895912 9.710001 3.958748 4 8 0 3.114755 5.646232 4.846706 5 1 0 3.306552 5.419897 3.914989 6 7 0 5.274109 7.430737 0.934993 7 7 0 4.410516 6.014516 2.459432 8 7 0 4.980446 7.078954 3.073788 9 7 0 2.050517 7.512678 8.466840 10 7 0 -0.484149 9.387377 15.401916 11 6 0 4.610257 6.276173 1.179769 12 6 0 5.484042 7.909618 2.148429 13 6 0 4.949456 7.185156 4.522143 14 6 0 3.544680 6.939810 5.041681 15 6 0 2.434309 8.036709 4.932842 16 6 0 1.071787 7.565200 4.585911 17 6 0 0.122040 8.444056 4.215687 18 6 0 0.362435 9.864347 4.399314 19 6 0 1.650019 10.255203 4.347618 20 6 0 2.671520 9.404774 4.441683 21 6 0 3.085494 7.562561 6.293817 22 6 0 2.306306 6.890295 7.353246 23 6 0 1.026390 5.483215 8.854798 24 6 0 1.324877 6.728196 9.334688 25 6 0 0.937753 7.281968 10.646720 26 6 0 0.400384 6.469927 11.652739 27 6 0 0.030960 7.006650 12.875471 28 6 0 0.201123 8.375250 13.112432 29 6 0 0.743937 9.195424 12.117802 30 6 0 1.108021 8.648375 10.897411 31 6 0 -0.177903 8.935549 14.378857 32 1 0 4.264365 5.609157 0.403788 33 1 0 5.980232 8.834827 2.399901 34 1 0 0.846362 6.508839 4.649410 35 1 0 -0.458766 10.489135 4.744747 36 1 0 3.720698 8.340019 6.705877 37 1 0 0.459370 4.694682 9.327250 38 1 0 0.277563 5.404649 11.490589 39 1 0 -0.383056 6.371215 13.650042 40 1 0 0.876415 10.255196 12.304032 41 1 0 1.529321 9.276663 10.121832 42 1 0 5.323216 8.167812 4.797217 43 1 0 5.598905 6.417481 4.951387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186882 0.000000 3 F 5.976224 5.282532 0.000000 4 O 2.854096 4.945982 4.232363 0.000000 5 H 3.744410 5.132347 4.330618 0.977809 0.000000 6 N 7.610291 7.063212 4.029586 4.811316 4.098187 7 N 5.594304 6.051200 4.021116 2.741114 1.921186 8 N 5.649280 6.220517 2.980231 2.945629 2.502401 9 N 2.566571 5.585482 5.343838 4.209702 5.164950 10 N 9.358095 11.606383 12.257044 11.762684 12.730271 11 C 6.846087 6.571229 4.474839 4.009960 3.148696 12 C 6.916766 6.823841 3.006791 4.244659 3.749788 13 C 4.691884 6.152582 2.793244 2.416558 2.486747 14 C 3.363178 4.919030 2.995007 1.377024 1.906903 15 C 3.710362 3.695953 2.425912 2.486926 2.940159 16 C 3.594093 2.338214 3.601276 2.814990 3.169643 17 C 4.681119 1.341161 3.988827 4.145159 4.401939 18 C 5.583313 2.407081 3.564180 5.056472 5.353086 19 C 5.787587 3.575696 2.343608 4.861805 5.129469 20 C 5.116853 4.062777 1.351119 3.806197 4.069388 21 C 2.869497 4.858668 3.274266 2.401521 3.209158 22 C 1.742964 4.996458 4.690438 2.912735 3.870939 23 C 1.715139 5.974073 7.076099 4.522460 5.441034 24 C 2.543880 6.103738 6.663491 4.951392 5.917078 25 C 3.990660 7.098283 7.705519 6.407428 7.375278 26 C 4.709116 8.059091 9.050651 7.373491 8.331935 27 C 6.084175 9.113386 10.087314 8.707560 9.671480 28 C 6.769670 9.319634 9.961072 9.179271 10.147451 29 C 6.299602 8.512452 8.761844 8.431274 9.386573 30 C 4.982639 7.374501 7.552776 7.046337 8.000676 31 C 8.201105 10.566981 11.214919 10.607691 11.575567 32 H 7.357312 6.851219 5.439708 4.589390 3.644415 33 H 7.422558 7.292135 2.745965 4.936086 4.594105 34 H 3.026956 2.593214 4.474841 2.434876 2.788853 35 H 6.186110 2.682910 4.493112 6.019481 6.368931 36 H 3.735970 5.600756 3.074779 3.328689 4.060503 37 H 2.447357 6.567912 8.110737 5.294506 6.158324 38 H 4.436750 8.158554 9.399848 7.228362 8.158721 39 H 6.782928 9.924721 11.107575 9.500474 10.454160 40 H 7.123286 8.925330 8.891477 9.047896 9.983071 41 H 4.915621 6.880250 6.616052 6.597013 7.520511 42 H 5.281416 6.500104 2.262427 3.352329 3.520837 43 H 4.705989 6.982967 3.837474 2.603226 2.706322 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193105 6.625937 6.152854 0.000000 10 N 15.693242 14.242256 13.681132 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821932 15.424073 12 C 1.321297 2.200134 1.341604 7.202012 14.610202 13 C 3.610174 2.432207 1.452574 4.906297 12.358936 14 C 4.482948 2.876431 2.439957 3.780531 11.382289 15 C 4.941099 3.756649 3.294873 3.593194 10.951859 16 C 5.568374 4.251311 4.219072 4.002784 11.078233 17 C 6.191412 5.232410 5.174123 4.760124 11.242288 18 C 6.484483 5.913654 5.553509 4.992467 11.045427 19 C 5.723429 5.400834 4.775243 4.964860 11.291825 20 C 4.792406 4.295029 3.551297 4.490831 11.405493 21 C 5.790026 4.342192 3.767400 2.407425 9.951371 22 C 7.091819 5.398528 5.049790 1.301108 8.877114 23 C 9.195611 7.255018 7.183385 2.306094 7.771034 24 C 9.308322 7.569653 7.258449 1.376635 6.866956 25 C 10.636905 8.983218 8.586844 2.458322 5.391331 26 C 11.812977 10.040192 9.744038 3.736338 4.832209 27 C 13.047815 11.342782 10.980694 4.875521 3.509434 28 C 13.225631 11.695233 11.193600 5.074033 2.595330 29 C 12.193925 10.809537 10.208901 4.227092 3.511473 30 C 10.866862 9.436269 8.869489 2.843551 4.834429 31 C 14.585141 13.101859 12.564238 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575391 16.179221 33 H 2.148496 3.228266 2.129973 7.348366 14.530861 34 H 5.852497 4.212310 4.460747 4.126796 11.210380 35 H 7.532189 6.996769 6.633737 5.386072 10.713999 36 H 6.045078 4.890410 4.045902 2.564174 9.715905 37 H 10.054734 8.032462 8.076551 3.348605 7.733899 38 H 11.852895 9.950631 9.785855 4.090258 5.633898 39 H 13.957025 12.179299 11.879612 5.838732 3.489487 40 H 12.512886 11.286690 10.589097 4.860448 3.493012 41 H 10.091030 8.812222 8.149547 2.474325 5.652045 42 H 3.932233 3.306802 2.067198 4.960433 12.152057 43 H 4.154949 2.790070 2.084566 5.113602 12.451401 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060817 3.615600 1.517732 0.000000 15 C 4.681858 4.131583 2.686964 1.564594 0.000000 16 C 5.077811 5.052518 3.896770 2.591146 1.482953 17 C 5.836146 5.771503 4.998268 3.828770 2.454961 18 C 6.425298 5.926070 5.313559 4.369466 2.813819 19 C 5.884807 5.003792 4.510203 3.881145 2.424730 20 C 4.918020 3.924893 3.181535 2.682993 1.472790 21 C 5.489370 4.801845 2.599156 1.471908 1.581489 22 C 6.617942 6.182810 3.884370 2.622852 2.681231 23 C 8.507582 8.410319 6.087606 4.796176 4.887157 24 C 8.803451 8.386699 6.042099 4.837583 4.724329 25 C 10.204022 9.658346 7.322129 6.191090 5.954638 26 C 11.289095 10.874199 8.488286 7.335766 7.193654 27 C 12.581455 12.067348 9.695440 8.585974 8.361965 28 C 12.893217 12.179303 9.887166 8.853071 8.485718 29 C 11.962902 11.113519 8.911880 7.937471 7.471521 30 C 10.598375 9.810199 7.585623 6.568566 6.140786 31 C 14.290370 13.516417 11.247599 10.248094 9.841684 32 H 1.080138 3.134247 4.462507 4.878385 5.454764 33 H 3.148375 1.079562 2.878858 4.062266 4.430163 34 H 5.124397 5.452079 4.160406 2.760530 2.221777 35 H 7.493538 6.979380 6.341505 5.358493 3.797323 36 H 5.965622 4.905605 2.759030 2.181998 2.211434 37 H 9.279678 9.333735 7.032239 5.738104 5.863475 38 H 11.218058 10.984455 8.576481 7.390480 7.388054 39 H 13.433165 13.002946 10.602675 9.479149 9.311336 40 H 12.390457 11.395974 9.304440 8.417431 7.853862 41 H 9.922479 9.004654 6.886816 5.943945 5.411294 42 H 4.143976 2.666197 1.086726 2.175073 2.895058 43 H 3.901602 3.177458 1.093325 2.121514 3.554842 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640448 3.725280 4.037624 3.619198 2.644905 22 C 3.104460 4.126676 4.620533 4.559289 3.864348 23 C 4.749749 5.577255 6.283827 6.593592 6.128675 24 C 4.828614 5.531289 5.926184 6.116892 5.737510 25 C 6.068904 6.585895 6.784523 7.001867 6.783417 26 C 7.182650 7.699636 8.008476 8.321940 8.109915 27 C 8.373297 8.778741 8.951064 9.268157 9.157092 28 C 8.609053 8.897362 8.840919 9.080501 9.074397 29 C 7.713268 7.962081 7.756808 7.894295 7.917210 30 C 6.403874 6.757169 6.652800 6.765755 6.685289 31 C 9.967014 10.179467 10.037226 10.281466 10.348276 32 H 5.613271 6.302863 7.021106 6.631315 5.766147 33 H 5.521180 6.145583 6.051215 4.955987 3.929539 34 H 1.082010 2.111355 3.399436 3.843460 3.429401 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480134 4.377465 4.349912 3.676550 2.713125 37 H 5.576309 6.348202 7.142785 7.558689 7.137741 38 H 7.278279 7.885834 8.377487 8.742628 8.450983 39 H 9.257463 9.672581 9.916334 10.283669 10.164979 40 H 8.175796 8.322898 7.931046 7.993934 8.109387 41 H 5.812475 6.128313 5.869771 5.857786 5.795268 42 H 4.299121 5.240869 5.257937 4.248731 2.947536 43 H 4.684616 5.885941 6.293352 5.539525 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032154 2.508934 1.400089 27 C 7.277183 5.973752 4.413338 3.780067 2.421860 28 C 7.448059 6.309130 5.212714 4.271647 2.796002 29 C 6.485980 5.518661 4.950503 3.764364 2.421356 30 C 5.126643 4.133744 3.767913 2.485200 1.399609 31 C 8.826252 7.727455 6.624512 5.707399 4.231768 32 H 6.316484 7.332822 9.050962 9.468570 10.898730 33 H 5.016048 6.466418 8.799974 8.614028 9.790199 34 H 2.971214 3.096396 4.332389 4.714755 6.047628 35 H 4.850384 5.234647 6.645107 6.196257 6.860720 36 H 1.085227 2.126333 4.476437 3.904943 4.939079 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288681 4.841545 2.741225 2.737984 2.161548 39 H 8.219744 6.866713 5.076362 4.654756 3.404988 40 H 6.946438 6.154464 5.889950 4.632262 3.404487 41 H 4.473647 3.736780 4.030951 2.675085 2.145756 42 H 2.759264 4.155368 6.491050 6.216739 7.364353 43 H 3.070921 4.102887 6.084189 6.130023 7.410161 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786153 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925191 13.244531 13.626109 12.746484 11.371696 33 H 11.060852 12.184975 12.180625 11.044746 9.796983 34 H 7.017622 8.281351 8.690372 7.937576 6.609356 35 H 8.038191 8.858680 8.655756 7.581697 6.610483 36 H 6.244452 7.311357 7.309761 6.235524 4.948750 37 H 2.926239 4.256595 5.285913 5.303286 4.303236 38 H 1.084525 2.131928 3.385364 3.870513 3.400482 39 H 2.147729 1.084041 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609023 9.726997 9.768402 8.695790 7.430422 43 H 8.481479 9.702589 9.978555 9.090940 7.778182 31 32 33 34 35 31 C 0.000000 32 H 15.036661 0.000000 33 H 13.469526 4.163366 0.000000 34 H 10.079691 5.524263 6.068536 0.000000 35 H 9.762612 8.060153 7.049519 4.189893 0.000000 36 H 8.627188 6.889812 4.887919 3.980462 5.092410 37 H 6.626447 9.743841 9.777979 5.032207 7.444326 38 H 4.584407 11.783615 11.266196 6.953021 8.479420 39 H 2.673774 14.058538 13.157753 9.085250 9.811589 40 H 2.675435 13.216644 11.232016 8.522284 7.679858 41 H 4.599264 10.741110 8.923791 6.170468 5.859661 42 H 11.075177 5.193274 2.573655 4.776636 6.230779 43 H 11.339724 4.807811 3.535400 4.763003 7.301810 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585215 2.284107 0.000000 39 H 8.302916 4.712428 2.456400 0.000000 40 H 6.564845 6.320955 4.954605 4.299223 0.000000 41 H 4.165115 4.771866 4.293353 4.954500 2.479074 42 H 2.498140 7.499389 8.825810 10.684653 8.971259 43 H 3.209680 6.966422 8.491388 10.557111 9.544178 41 42 43 41 H 0.000000 42 H 6.631344 0.000000 43 H 7.174255 1.778603 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): 0.3240874 0.0641934 0.0618321 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 2862.2133377801 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 = 2862.1792455642 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000006 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2698 2495. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2520 1762. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001306 -0.000000229 0.000000149 2 9 -0.000000303 -0.000001810 -0.000000024 3 9 -0.000001228 0.000000708 -0.000000021 4 8 0.000000956 0.000000447 0.000000005 5 1 0.000001080 0.000000543 0.000000133 6 7 0.000000042 0.000001323 -0.000000043 7 7 0.000000646 0.000001054 0.000000069 8 7 0.000000268 0.000001212 -0.000000073 9 7 -0.000000031 0.000000034 -0.000000098 10 7 -0.000000789 -0.000001066 -0.000000101 11 6 0.000000562 0.000001137 -0.000000007 12 6 -0.000000171 0.000001492 -0.000000023 13 6 0.000000227 0.000001378 -0.000000043 14 6 0.000000364 0.000000388 0.000000014 15 6 -0.000000326 0.000000270 0.000000103 16 6 0.000000064 -0.000000715 0.000000078 17 6 -0.000000478 -0.000001163 0.000000001 18 6 -0.000001245 -0.000001069 -0.000000187 19 6 -0.000001214 -0.000000448 -0.000000144 20 6 -0.000000839 0.000000269 -0.000000064 21 6 -0.000000004 0.000000517 -0.000000046 22 6 0.000000278 0.000000076 0.000000016 23 6 0.000001093 -0.000000492 0.000000139 24 6 0.000000450 -0.000000385 0.000000069 25 6 0.000000193 -0.000000490 0.000000035 26 6 0.000000676 -0.000000717 0.000000046 27 6 0.000000401 -0.000001024 0.000000012 28 6 -0.000000288 -0.000000827 -0.000000119 29 6 -0.000000759 -0.000000450 -0.000000169 30 6 -0.000000534 -0.000000417 -0.000000065 31 6 -0.000000722 -0.000000780 0.000000261 32 1 0.000000887 0.000000858 0.000000042 33 1 -0.000000674 0.000001767 -0.000000101 34 1 0.000000507 -0.000000731 0.000000077 35 1 -0.000001571 -0.000001371 -0.000000101 36 1 -0.000000345 0.000000745 -0.000000035 37 1 0.000001537 -0.000000790 0.000000141 38 1 0.000001221 -0.000000801 0.000000124 39 1 0.000000726 -0.000001061 0.000000125 40 1 -0.000001347 -0.000000418 -0.000000079 41 1 -0.000000859 -0.000000191 -0.000000059 42 1 -0.000000322 0.000001545 -0.000000065 43 1 0.000000567 0.000001681 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001810 RMS 0.000000704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 RMS 0.000000102 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= 1.86D-11 DEPred=-1.92D-11 R=-9.73D-01 Trust test=-9.73D-01 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-2.04907383D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487829D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 -0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 -0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 -0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95665 -0.00000 0.00000 0.00001 0.00001 2.95666 R22 2.78150 0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 -0.00000 0.00000 -0.00000 -0.00000 2.80237 R24 2.78317 -0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 0.00000 0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54469 R30 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 -0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 0.00000 0.00000 0.00000 0.00000 2.79109 R33 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 -0.00000 0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 0.00000 0.00000 0.00000 0.00000 1.55291 A2 1.86620 -0.00000 0.00000 -0.00000 -0.00000 1.86619 A3 1.79354 -0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 -0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 -0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 -0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12358 A12 1.92772 0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 -0.00000 0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 -0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 -0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90440 0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 -0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 -0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01216 0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11733 -0.00000 0.00000 -0.00000 -0.00000 2.11732 A25 2.10779 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0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 0.00000 -0.00000 -0.00000 -0.01126 D101 -0.00155 -0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.211146D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675954 5.266858 7.282242 2 9 0 -1.112097 8.030602 3.892179 3 9 0 3.895937 9.709995 3.958780 4 8 0 3.114750 5.646229 4.846711 5 1 0 3.306533 5.419902 3.914989 6 7 0 5.274099 7.430755 0.934998 7 7 0 4.410478 6.014539 2.459425 8 7 0 4.980437 7.078956 3.073791 9 7 0 2.050513 7.512678 8.466845 10 7 0 -0.484148 9.387377 15.401923 11 6 0 4.610220 6.276205 1.179764 12 6 0 5.484049 7.909618 2.148439 13 6 0 4.949456 7.185144 4.522147 14 6 0 3.544681 6.939804 5.041690 15 6 0 2.434313 8.036709 4.932852 16 6 0 1.071794 7.565200 4.585910 17 6 0 0.122056 8.444052 4.215655 18 6 0 0.362449 9.864344 4.399265 19 6 0 1.650035 10.255199 4.347589 20 6 0 2.671534 9.404771 4.441687 21 6 0 3.085496 7.562557 6.293824 22 6 0 2.306304 6.890292 7.353252 23 6 0 1.026393 5.483212 8.854808 24 6 0 1.324876 6.728194 9.334695 25 6 0 0.937751 7.281967 10.646726 26 6 0 0.400404 6.469923 11.652753 27 6 0 0.030980 7.006645 12.875486 28 6 0 0.201121 8.375250 13.112438 29 6 0 0.743913 9.195428 12.117800 30 6 0 1.107997 8.648379 10.897408 31 6 0 -0.177903 8.935549 14.378863 32 1 0 4.264308 5.609207 0.403777 33 1 0 5.980261 8.834813 2.399919 34 1 0 0.846365 6.508841 4.649422 35 1 0 -0.458758 10.489139 4.744673 36 1 0 3.720704 8.340010 6.705885 37 1 0 0.459374 4.694679 9.327261 38 1 0 0.277603 5.404642 11.490611 39 1 0 -0.383018 6.371207 13.650063 40 1 0 0.876374 10.255203 12.304023 41 1 0 1.529281 9.276670 10.121823 42 1 0 5.323226 8.167793 4.797228 43 1 0 5.598900 6.417459 4.951381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186910 0.000000 3 F 5.976219 5.282538 0.000000 4 O 2.854097 4.945968 4.232359 0.000000 5 H 3.744410 5.132307 4.330613 0.977809 0.000000 6 N 7.610296 7.063161 4.029580 4.811322 4.098193 7 N 5.594302 6.051127 4.021095 2.741112 1.921185 8 N 5.649281 6.220480 2.980220 2.945631 2.502404 9 N 2.566571 5.585510 5.343823 4.209704 5.164948 10 N 9.358095 11.606437 12.257029 11.762685 12.730270 11 C 6.846089 6.571151 4.474822 4.009962 3.148700 12 C 6.916770 6.823812 3.006791 4.244665 3.749794 13 C 4.691882 6.152568 2.793235 2.416557 2.486748 14 C 3.363177 4.919024 2.995001 1.377024 1.906901 15 C 3.710366 3.695953 2.425911 2.486928 2.940152 16 C 3.594105 2.338214 3.601280 2.814984 3.169621 17 C 4.681144 1.341161 3.988831 4.145149 4.401906 18 C 5.583344 2.407080 3.564181 5.056468 5.353057 19 C 5.787608 3.575697 2.343607 4.861802 5.129447 20 C 5.116860 4.062778 1.351119 3.806195 4.069375 21 C 2.869497 4.858678 3.274253 2.401521 3.209156 22 C 1.742964 4.996479 4.690426 2.912736 3.870938 23 C 1.715139 5.974113 7.076091 4.522461 5.441035 24 C 2.543879 6.103776 6.663479 4.951393 5.917077 25 C 3.990660 7.098327 7.705505 6.407429 7.375277 26 C 4.709115 8.059150 9.050638 7.373490 8.331934 27 C 6.084174 9.113447 10.087301 8.707560 9.671479 28 C 6.769669 9.319683 9.961057 9.179272 10.147450 29 C 6.299602 8.512487 8.761829 8.431276 9.386571 30 C 4.982638 7.374531 7.552761 7.046339 8.000675 31 C 8.201104 10.567033 11.214904 10.607692 11.575566 32 H 7.357313 6.851119 5.439687 4.589391 3.644417 33 H 7.422563 7.292129 2.745978 4.936093 4.594113 34 H 3.026958 2.593212 4.474847 2.434870 2.788836 35 H 6.186151 2.682909 4.493112 6.019480 6.368905 36 H 3.735968 5.600772 3.074760 3.328689 4.060501 37 H 2.447358 6.567954 8.110731 5.294507 6.158324 38 H 4.436749 8.158621 9.399835 7.228359 8.158719 39 H 6.782927 9.924790 11.107562 9.500473 10.454159 40 H 7.123286 8.925356 8.891462 9.047899 9.983070 41 H 4.915621 6.880264 6.616036 6.597016 7.520510 42 H 5.281412 6.500102 2.262418 3.352328 3.520838 43 H 4.705986 6.982953 3.837464 2.603220 2.706321 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193103 6.625930 6.152854 0.000000 10 N 15.693237 14.242249 13.681131 7.618026 0.000000 11 C 1.354116 1.321324 2.090168 7.821925 15.424065 12 C 1.321297 2.200134 1.341604 7.202013 14.610202 13 C 3.610174 2.432208 1.452575 4.906301 12.358941 14 C 4.482949 2.876423 2.439956 3.780531 11.382290 15 C 4.941093 3.756626 3.294867 3.593190 10.951857 16 C 5.568357 4.251270 4.219056 4.002788 11.078241 17 C 6.191367 5.232346 5.174091 4.760149 11.242328 18 C 6.484428 5.913588 5.553475 4.992505 11.045484 19 C 5.723381 5.400778 4.775213 4.964885 11.291863 20 C 4.792384 4.294992 3.551280 4.490834 11.405500 21 C 5.790023 4.342183 3.767398 2.407426 9.951372 22 C 7.091818 5.398522 5.049790 1.301108 8.877114 23 C 9.195614 7.255016 7.183385 2.306094 7.771034 24 C 9.308321 7.569648 7.258449 1.376635 6.866956 25 C 10.636903 8.983213 8.586844 2.458322 5.391330 26 C 11.812975 10.040187 9.744035 3.736336 4.832209 27 C 13.047812 11.342777 10.980691 4.875520 3.509434 28 C 13.225627 11.695226 11.193600 5.074033 2.595330 29 C 12.193920 10.809531 10.208903 4.227094 3.511474 30 C 10.866859 9.436263 8.869491 2.843552 4.834429 31 C 14.585137 13.101853 12.564238 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575381 16.179208 33 H 2.148496 3.228266 2.129973 7.348371 14.530865 34 H 5.852495 4.212282 4.460740 4.126788 11.210375 35 H 7.532129 6.996703 6.633705 5.386124 10.714081 36 H 6.045073 4.890401 4.045898 2.564176 9.715907 37 H 10.054739 8.032461 8.076552 3.348605 7.733897 38 H 11.852893 9.950626 9.785849 4.090255 5.633898 39 H 13.957023 12.179294 11.879609 5.838731 3.489487 40 H 12.512881 11.286683 10.589101 4.860450 3.493012 41 H 10.091026 8.812215 8.149552 2.474329 5.652045 42 H 3.932233 3.306801 2.067198 4.960435 12.152059 43 H 4.154948 2.790078 2.084567 5.113613 12.451414 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060813 3.615604 1.517732 0.000000 15 C 4.681839 4.131586 2.686966 1.564596 0.000000 16 C 5.077775 5.052513 3.896764 2.591143 1.482953 17 C 5.836078 5.771479 4.998258 3.828767 2.454961 18 C 6.425223 5.926041 5.313554 4.369467 2.813821 19 C 5.884743 5.003766 4.510199 3.881147 2.424732 20 C 4.917984 3.924883 3.181533 2.682993 1.472790 21 C 5.489361 4.801846 2.599159 1.471907 1.581488 22 C 6.617937 6.182813 3.884372 2.622852 2.681230 23 C 8.507582 8.410323 6.087606 4.796176 4.887159 24 C 8.803446 8.386701 6.042102 4.837582 4.724328 25 C 10.204017 9.658347 7.322132 6.191090 5.954636 26 C 11.289091 10.874197 8.488284 7.335764 7.193655 27 C 12.581450 12.067347 9.695439 8.585972 8.361965 28 C 12.893209 12.179303 9.887170 8.853071 8.485716 29 C 11.962893 11.113521 8.911889 7.937473 7.471516 30 C 10.598367 9.810202 7.585632 6.568569 6.140780 31 C 14.290362 13.516417 11.247603 10.248094 9.841682 32 H 1.080138 3.134247 4.462508 4.878379 5.454738 33 H 3.148374 1.079562 2.878857 4.062273 4.430177 34 H 5.124378 5.452083 4.160401 2.760527 2.221777 35 H 7.493458 6.979349 6.341505 5.358499 3.797326 36 H 5.965613 4.905603 2.759032 2.181996 2.211433 37 H 9.279680 9.333739 7.032238 5.738103 5.863479 38 H 11.218055 10.984451 8.576473 7.390474 7.388057 39 H 13.433161 13.002944 10.602671 9.479146 9.311338 40 H 12.390446 11.395978 9.304453 8.417435 7.853855 41 H 9.922469 9.004659 6.886832 5.943949 5.411285 42 H 4.143975 2.666196 1.086726 2.175073 2.895064 43 H 3.901607 3.177454 1.093324 2.121513 3.554845 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413311 1.452147 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442128 2.733845 2.354757 1.332495 0.000000 21 C 2.640449 3.725291 4.037643 3.619213 2.644906 22 C 3.104464 4.126697 4.620563 4.559309 3.864351 23 C 4.749760 5.577287 6.283869 6.593619 6.128683 24 C 4.828621 5.531321 5.926227 6.116920 5.737515 25 C 6.068911 6.585930 6.784572 7.001899 6.783422 26 C 7.182665 7.699681 8.008535 8.321978 8.109923 27 C 8.373311 8.778787 8.951125 9.268196 9.157101 28 C 8.609061 8.897400 8.840973 9.080536 9.074402 29 C 7.713269 7.962108 7.756851 7.894324 7.917213 30 C 6.403873 6.757192 6.652840 6.765782 6.685291 31 C 9.967022 10.179506 10.037281 10.281503 10.348282 32 H 5.613224 6.302778 7.021013 6.631238 5.766103 33 H 5.521188 6.145580 6.051209 4.955983 3.929547 34 H 1.082010 2.111355 3.399435 3.843461 3.429403 35 H 3.304121 2.190795 1.088143 2.158567 3.326617 36 H 3.480136 4.377481 4.349939 3.676571 2.713129 37 H 5.576322 6.348236 7.142828 7.558717 7.137749 38 H 7.278300 7.885885 8.377549 8.742668 8.450993 39 H 9.257482 9.672633 9.916400 10.283712 10.164989 40 H 8.175792 8.322917 7.931083 7.993959 8.109387 41 H 5.812466 6.128324 5.869798 5.857805 5.795266 42 H 4.299122 5.240870 5.257943 4.248737 2.947540 43 H 4.684610 5.885932 6.293351 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092757 4.721745 3.032155 2.508934 1.400089 27 C 7.277182 5.973751 4.413337 3.780066 2.421859 28 C 7.448059 6.309129 5.212713 4.271646 2.796001 29 C 6.485983 5.518662 4.950501 3.764364 2.421356 30 C 5.126646 4.133745 3.767912 2.485200 1.399609 31 C 8.826253 7.727456 6.624511 5.707398 4.231768 32 H 6.316472 7.332814 9.050960 9.468562 10.898721 33 H 5.016054 6.466423 8.799979 8.614033 9.790203 34 H 2.971208 3.096389 4.332389 4.714750 6.047622 35 H 4.850411 5.234688 6.645163 6.196318 6.860789 36 H 1.085227 2.126334 4.476436 3.904944 4.939081 37 H 4.931834 3.482611 1.080050 2.210053 2.943449 38 H 6.288677 4.841542 2.741226 2.737983 2.161548 39 H 8.219742 6.866712 5.076362 4.654756 3.404988 40 H 6.946442 6.154466 5.889948 4.632262 3.404487 41 H 4.473653 3.736783 4.030949 2.675085 2.145756 42 H 2.759266 4.155369 6.491048 6.216739 7.364354 43 H 3.070928 4.102895 6.084191 6.130031 7.410172 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925185 13.244524 13.626098 12.746469 11.371682 33 H 11.060852 12.184976 12.180629 11.044754 9.796991 34 H 7.017624 8.281351 8.690366 7.937563 6.609342 35 H 8.038273 8.858766 8.655834 7.581762 6.610542 36 H 6.244448 7.311354 7.309763 6.235531 4.948757 37 H 2.926240 4.256595 5.285911 5.303283 4.303233 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405001 3.871143 40 H 3.870277 3.405054 2.154931 1.084135 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609017 9.726992 9.768404 8.695798 7.430432 43 H 8.481480 9.702593 9.978568 9.090961 7.778204 31 32 33 34 35 31 C 0.000000 32 H 15.036649 0.000000 33 H 13.469530 4.163366 0.000000 34 H 10.079685 5.524235 6.068550 0.000000 35 H 9.762692 8.060053 7.049512 4.189891 0.000000 36 H 8.627190 6.889801 4.887920 3.980458 5.092446 37 H 6.626446 9.743842 9.777984 5.032209 7.444384 38 H 4.584408 11.783613 11.266191 6.953029 8.479506 39 H 2.673774 14.058534 13.157751 9.085255 9.811681 40 H 2.675435 13.216626 11.232027 8.522267 7.679914 41 H 4.599264 10.741093 8.923803 6.170447 5.859704 42 H 11.075180 5.193273 2.573655 4.776636 6.230790 43 H 11.339738 4.807818 3.535392 4.762995 7.301816 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585207 2.284112 0.000000 39 H 8.302911 4.712429 2.456401 0.000000 40 H 6.564855 6.320951 4.954605 4.299223 0.000000 41 H 4.165129 4.771862 4.293353 4.954501 2.479074 42 H 2.498140 7.499386 8.825797 10.684645 8.971273 43 H 3.209689 6.966422 8.491380 10.557109 9.544206 41 42 43 41 H 0.000000 42 H 6.631360 0.000000 43 H 7.174284 1.778603 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): 0.3240879 0.0641934 0.0618321 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 2862.2134964887 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 = 2862.1794042591 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000003 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2829. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2137 1830. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1748. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3299 2687. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001075 -0.000000307 0.000000097 2 9 -0.000000260 -0.000001778 0.000000061 3 9 -0.000001075 0.000000857 -0.000000145 4 8 0.000000973 0.000000419 0.000000057 5 1 0.000001068 0.000000377 0.000000066 6 7 -0.000000062 0.000001484 -0.000000077 7 7 0.000000871 0.000000914 -0.000000084 8 7 0.000000234 0.000001469 0.000000102 9 7 0.000000020 -0.000000038 -0.000000008 10 7 -0.000000863 -0.000001011 -0.000000039 11 6 0.000000557 0.000000876 0.000000130 12 6 -0.000000192 0.000001441 -0.000000015 13 6 0.000000125 0.000001309 -0.000000009 14 6 0.000000233 0.000000847 -0.000000040 15 6 -0.000000106 -0.000000032 -0.000000254 16 6 -0.000000183 -0.000000516 -0.000000035 17 6 -0.000000381 -0.000001215 0.000000020 18 6 -0.000001089 -0.000001023 0.000000018 19 6 -0.000001457 -0.000000157 -0.000000091 20 6 -0.000001139 -0.000000030 -0.000000018 21 6 -0.000000007 0.000000363 0.000000147 22 6 0.000000541 0.000000151 0.000000065 23 6 0.000001198 -0.000000493 -0.000000032 24 6 0.000000482 -0.000000290 0.000000077 25 6 0.000000231 -0.000000427 0.000000029 26 6 0.000000625 -0.000000694 0.000000005 27 6 0.000000378 -0.000000677 0.000000147 28 6 -0.000000349 -0.000000789 -0.000000045 29 6 -0.000000835 -0.000000580 0.000000089 30 6 -0.000000475 -0.000000504 -0.000000024 31 6 -0.000000530 -0.000001007 -0.000000086 32 1 0.000000965 0.000000815 0.000000016 33 1 -0.000000679 0.000001813 -0.000000067 34 1 0.000000543 -0.000000797 0.000000037 35 1 -0.000001491 -0.000001434 -0.000000080 36 1 -0.000000441 0.000000846 -0.000000060 37 1 0.000001483 -0.000000804 0.000000136 38 1 0.000001151 -0.000000822 0.000000100 39 1 0.000000686 -0.000001044 0.000000059 40 1 -0.000001302 -0.000000472 -0.000000086 41 1 -0.000000816 -0.000000197 -0.000000096 42 1 -0.000000324 0.000001514 -0.000000030 43 1 0.000000619 0.000001639 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001813 RMS 0.000000703 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 0.000000051 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= 7.73D-12 DEPred=-4.21D-11 R=-1.84D-01 Trust test=-1.84D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21264 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-4.75320593D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487765D-03 Quartic linear search produced a step of -0.64927. Iteration 1 RMS(Cart)= 0.00001988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29372 R2 3.24114 -0.00000 -0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 -0.00000 0.00000 -0.00000 2.53443 R4 2.55325 0.00000 -0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 -0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 0.00000 0.00000 -0.00000 0.00000 2.60220 R7 2.55891 0.00000 0.00000 -0.00000 0.00000 2.55891 R8 2.49689 0.00000 -0.00000 0.00000 -0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 -0.00000 -0.00000 0.00000 -0.00000 2.60146 R15 2.19126 0.00000 0.00000 -0.00000 0.00000 2.19126 R16 2.04117 0.00000 0.00000 -0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 -0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.95666 0.00000 -0.00000 -0.00000 -0.00001 2.95665 R22 2.78150 -0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80237 0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 0.00000 -0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 -0.00000 -0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 -0.00000 0.00000 2.04470 R28 2.74416 0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54469 -0.00000 -0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 -0.00000 -0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 0.00000 -0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 -0.00000 -0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 0.00000 -0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 0.00000 0.00000 -0.00000 0.00000 2.04100 R36 2.78884 0.00000 0.00000 -0.00000 0.00000 2.78884 R37 2.64578 -0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 -0.00000 -0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 -0.00000 0.00000 2.04946 R41 2.64438 -0.00000 -0.00000 0.00000 -0.00000 2.64438 R42 2.04854 -0.00000 -0.00000 0.00000 -0.00000 2.04854 R43 2.64333 -0.00000 -0.00000 0.00000 -0.00000 2.64333 R44 2.71321 -0.00000 -0.00000 0.00000 -0.00000 2.71321 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 R47 2.04733 0.00000 0.00000 -0.00000 0.00000 2.04733 A1 1.55291 -0.00000 -0.00000 0.00000 -0.00000 1.55291 A2 1.86619 0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 0.00000 -0.00000 0.00000 0.00000 1.79261 A5 1.90881 -0.00000 -0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 -0.00000 -0.00000 0.00000 -0.00000 2.09514 A7 2.27901 0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 0.00000 0.00000 -0.00000 0.00000 1.95045 A9 2.00206 -0.00000 -0.00000 0.00000 0.00000 2.00206 A10 2.15754 -0.00000 -0.00000 -0.00000 -0.00000 2.15754 A11 2.12358 0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 -0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 0.00000 0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 -0.00000 -0.00000 0.00000 -0.00000 2.14420 A15 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90441 -0.00000 -0.00000 0.00000 -0.00000 1.90441 A18 1.95828 -0.00000 -0.00000 0.00000 -0.00000 1.95828 A19 1.87749 0.00000 0.00000 -0.00000 0.00000 1.87749 A20 1.90840 0.00000 -0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 0.00000 0.00000 0.00000 0.00000 1.97400 A22 2.01215 -0.00000 0.00000 -0.00000 0.00000 2.01215 A23 2.00480 -0.00000 -0.00000 -0.00000 -0.00000 2.00480 A24 2.11732 0.00000 0.00000 0.00000 0.00000 2.11733 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1.21139 -0.00000 -0.00001 -0.00000 -0.00001 1.21138 D23 2.26707 -0.00000 -0.00001 -0.00000 -0.00001 2.26706 D24 0.11828 -0.00000 -0.00001 -0.00000 -0.00001 0.11826 D25 -1.95584 -0.00000 -0.00001 -0.00000 -0.00001 -1.95585 D26 -0.00529 -0.00000 -0.00000 0.00000 0.00000 -0.00529 D27 -3.13383 -0.00000 -0.00000 0.00000 0.00000 -3.13383 D28 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D29 -3.13413 0.00000 0.00000 -0.00000 0.00000 -3.13413 D30 1.16500 -0.00000 -0.00000 -0.00000 -0.00001 1.16500 D31 -1.33826 -0.00000 -0.00001 -0.00000 -0.00001 -1.33827 D32 -2.64305 -0.00000 -0.00001 -0.00000 -0.00001 -2.64306 D33 -3.01130 0.00000 -0.00000 -0.00000 -0.00001 -3.01131 D34 0.76862 -0.00000 -0.00001 -0.00000 -0.00001 0.76861 D35 -0.53617 -0.00000 -0.00001 -0.00000 -0.00001 -0.53619 D36 -0.91170 0.00000 -0.00000 -0.00000 -0.00001 -0.91170 D37 2.86823 -0.00000 -0.00001 -0.00000 -0.00001 2.86822 D38 1.56343 -0.00000 -0.00001 -0.00000 -0.00001 1.56342 D39 -0.03817 0.00000 0.00000 0.00000 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-3.13890 D112 0.00191 -0.00000 -0.00000 -0.00000 -0.00000 0.00191 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 0.000020 0.000004 NO Predicted change in Energy=-7.633130D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675959 5.266859 7.282235 2 9 0 -1.112114 8.030620 3.892227 3 9 0 3.895919 9.709997 3.958745 4 8 0 3.114751 5.646233 4.846706 5 1 0 3.306548 5.419898 3.914989 6 7 0 5.274102 7.430736 0.934992 7 7 0 4.410505 6.014517 2.459430 8 7 0 4.980445 7.078950 3.073787 9 7 0 2.050514 7.512680 8.466839 10 7 0 -0.484159 9.387376 15.401914 11 6 0 4.610243 6.276176 1.179767 12 6 0 5.484043 7.909612 2.148428 13 6 0 4.949457 7.185151 4.522143 14 6 0 3.544680 6.939809 5.041682 15 6 0 2.434313 8.036710 4.932844 16 6 0 1.071789 7.565205 4.585913 17 6 0 0.122045 8.444063 4.215689 18 6 0 0.362444 9.864354 4.399315 19 6 0 1.650029 10.255206 4.347619 20 6 0 2.671528 9.404775 4.441684 21 6 0 3.085497 7.562561 6.293818 22 6 0 2.306307 6.890295 7.353246 23 6 0 1.026399 5.483211 8.854802 24 6 0 1.324879 6.728195 9.334689 25 6 0 0.937752 7.281967 10.646720 26 6 0 0.400396 6.469924 11.652744 27 6 0 0.030970 7.006646 12.875475 28 6 0 0.201117 8.375250 13.112430 29 6 0 0.743917 9.195427 12.117796 30 6 0 1.108004 8.648378 10.897405 31 6 0 -0.177911 8.935548 14.378855 32 1 0 4.264344 5.609165 0.403786 33 1 0 5.980239 8.834818 2.399901 34 1 0 0.846363 6.508845 4.649411 35 1 0 -0.458756 10.489145 4.744747 36 1 0 3.720703 8.340017 6.705878 37 1 0 0.459383 4.694677 9.327256 38 1 0 0.277589 5.404644 11.490599 39 1 0 -0.383035 6.371209 13.650050 40 1 0 0.876382 10.255201 12.304021 41 1 0 1.529294 9.276668 10.121823 42 1 0 5.323220 8.167805 4.797216 43 1 0 5.598904 6.417474 4.951386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186895 0.000000 3 F 5.976227 5.282531 0.000000 4 O 2.854094 4.945981 4.232361 0.000000 5 H 3.744408 5.132345 4.330615 0.977809 0.000000 6 N 7.610289 7.063205 4.029579 4.811315 4.098185 7 N 5.594299 6.051190 4.021109 2.741112 1.921183 8 N 5.649277 6.220514 2.980228 2.945629 2.502399 9 N 2.566571 5.585477 5.343841 4.209702 5.164949 10 N 9.358095 11.606377 12.257050 11.762684 12.730271 11 C 6.846084 6.571217 4.474830 4.009958 3.148693 12 C 6.916764 6.823838 3.006787 4.244659 3.749786 13 C 4.691880 6.152581 2.793244 2.416558 2.486745 14 C 3.363177 4.919030 2.995007 1.377024 1.906902 15 C 3.710366 3.695953 2.425912 2.486926 2.940158 16 C 3.594102 2.338214 3.601275 2.814989 3.169642 17 C 4.681130 1.341161 3.988826 4.145157 4.401938 18 C 5.583324 2.407081 3.564180 5.056471 5.353084 19 C 5.787594 3.575696 2.343607 4.861804 5.129467 20 C 5.116858 4.062777 1.351119 3.806196 4.069386 21 C 2.869497 4.858668 3.274268 2.401521 3.209158 22 C 1.742964 4.996459 4.690440 2.912734 3.870939 23 C 1.715139 5.974084 7.076103 4.522458 5.441033 24 C 2.543879 6.103740 6.663494 4.951391 5.917077 25 C 3.990660 7.098282 7.705523 6.407427 7.375277 26 C 4.709115 8.059099 9.050655 7.373489 8.331934 27 C 6.084174 9.113392 10.087319 8.707558 9.671479 28 C 6.769669 9.319629 9.961077 9.179270 10.147450 29 C 6.299602 8.512438 8.761849 8.431274 9.386572 30 C 4.982639 7.374487 7.552781 7.046337 8.000676 31 C 8.201105 10.566976 11.214925 10.607690 11.575567 32 H 7.357308 6.851202 5.439697 4.589387 3.644412 33 H 7.422556 7.292136 2.745965 4.936086 4.594104 34 H 3.026966 2.593214 4.474839 2.434874 2.788852 35 H 6.186123 2.682911 4.493113 6.019480 6.368930 36 H 3.735968 5.600757 3.074782 3.328689 4.060503 37 H 2.447358 6.567927 8.110741 5.294504 6.158322 38 H 4.436749 8.158571 9.399851 7.228359 8.158719 39 H 6.782927 9.924732 11.107580 9.500472 10.454159 40 H 7.123286 8.925309 8.891483 9.047897 9.983072 41 H 4.915621 6.880227 6.616057 6.597014 7.520512 42 H 5.281413 6.500104 2.262427 3.352329 3.520836 43 H 4.705982 6.982967 3.837473 2.603226 2.706320 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193104 6.625935 6.152855 0.000000 10 N 15.693242 14.242254 13.681134 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821929 15.424071 12 C 1.321297 2.200134 1.341604 7.202013 14.610205 13 C 3.610174 2.432208 1.452574 4.906299 12.358940 14 C 4.482947 2.876429 2.439957 3.780531 11.382290 15 C 4.941095 3.756644 3.294872 3.593192 10.951859 16 C 5.568369 4.251304 4.219070 4.002781 11.078229 17 C 6.191405 5.232402 5.174120 4.760120 11.242284 18 C 6.484475 5.913645 5.553507 4.992465 11.045425 19 C 5.723422 5.400826 4.775240 4.964858 11.291825 20 C 4.792401 4.295022 3.551295 4.490830 11.405494 21 C 5.790025 4.342190 3.767400 2.407426 9.951372 22 C 7.091817 5.398525 5.049790 1.301108 8.877115 23 C 9.195609 7.255015 7.183383 2.306094 7.771034 24 C 9.308320 7.569650 7.258449 1.376635 6.866956 25 C 10.636904 8.983216 8.586844 2.458322 5.391331 26 C 11.812974 10.040188 9.744036 3.736337 4.832209 27 C 13.047813 11.342779 10.980693 4.875520 3.509434 28 C 13.225630 11.695231 11.193602 5.074033 2.595330 29 C 12.193925 10.809536 10.208905 4.227093 3.511474 30 C 10.866862 9.436268 8.869493 2.843552 4.834429 31 C 14.585141 13.101857 12.564241 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575386 16.179215 33 H 2.148496 3.228266 2.129973 7.348369 14.530867 34 H 5.852492 4.212302 4.460744 4.126793 11.210377 35 H 7.532181 6.996761 6.633735 5.386070 10.713998 36 H 6.045078 4.890409 4.045902 2.564176 9.715908 37 H 10.054732 8.032458 8.076548 3.348605 7.733898 38 H 11.852891 9.950626 9.785850 4.090257 5.633898 39 H 13.957023 12.179295 11.879610 5.838732 3.489487 40 H 12.512887 11.286691 10.589103 4.860450 3.493012 41 H 10.091031 8.812222 8.149553 2.474327 5.652045 42 H 3.932233 3.306802 2.067198 4.960437 12.152063 43 H 4.154951 2.790073 2.084567 5.113605 12.451406 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060815 3.615600 1.517732 0.000000 15 C 4.681852 4.131582 2.686964 1.564594 0.000000 16 C 5.077803 5.052517 3.896770 2.591146 1.482953 17 C 5.836136 5.771501 4.998268 3.828770 2.454961 18 C 6.425287 5.926068 5.313559 4.369466 2.813819 19 C 5.884797 5.003790 4.510202 3.881145 2.424730 20 C 4.918012 3.924891 3.181535 2.682992 1.472790 21 C 5.489367 4.801846 2.599157 1.471908 1.581489 22 C 6.617938 6.182810 3.884370 2.622851 2.681231 23 C 8.507578 8.410318 6.087603 4.796175 4.887160 24 C 8.803447 8.386699 6.042100 4.837582 4.724330 25 C 10.204019 9.658347 7.322131 6.191090 5.954638 26 C 11.289091 10.874197 8.488284 7.335765 7.193656 27 C 12.581451 12.067348 9.695439 8.585973 8.361966 28 C 12.893213 12.179305 9.887169 8.853072 8.485718 29 C 11.962900 11.113523 8.911886 7.937472 7.471519 30 C 10.598373 9.810203 7.585629 6.568568 6.140783 31 C 14.290367 13.516419 11.247603 10.248095 9.841684 32 H 1.080138 3.134247 4.462508 4.878382 5.454755 33 H 3.148374 1.079562 2.878858 4.062267 4.430165 34 H 5.124388 5.452076 4.160405 2.760530 2.221777 35 H 7.493526 6.979378 6.341505 5.358494 3.797323 36 H 5.965620 4.905605 2.759031 2.181998 2.211434 37 H 9.279674 9.333733 7.032235 5.738102 5.863480 38 H 11.218053 10.984451 8.576476 7.390476 7.388057 39 H 13.433161 13.002945 10.602672 9.479148 9.311338 40 H 12.390455 11.395981 9.304449 8.417434 7.853859 41 H 9.922477 9.004660 6.886826 5.943948 5.411290 42 H 4.143975 2.666196 1.086726 2.175073 2.895058 43 H 3.901605 3.177458 1.093324 2.121514 3.554842 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761748 2.373263 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640448 3.725280 4.037624 3.619198 2.644905 22 C 3.104460 4.126677 4.620535 4.559290 3.864349 23 C 4.749755 5.577263 6.283837 6.593599 6.128680 24 C 4.828614 5.531290 5.926187 6.116894 5.737512 25 C 6.068902 6.585894 6.784524 7.001869 6.783418 26 C 7.182653 7.699642 8.008484 8.321946 8.109918 27 C 8.373299 8.778745 8.951070 9.268162 9.157096 28 C 8.609050 8.897359 8.840918 9.080501 9.074398 29 C 7.713260 7.962070 7.756799 7.894290 7.917209 30 C 6.403867 6.757158 6.652791 6.765751 6.685288 31 C 9.967011 10.179463 10.037224 10.281466 10.348277 32 H 5.613260 6.302848 7.021091 6.631302 5.766137 33 H 5.521181 6.145585 6.051217 4.955989 3.929541 34 H 1.082010 2.111355 3.399436 3.843460 3.429401 35 H 3.304122 2.190796 1.088143 2.158567 3.326617 36 H 3.480134 4.377465 4.349913 3.676551 2.713126 37 H 5.576317 6.348213 7.142798 7.558698 7.137746 38 H 7.278288 7.885847 8.377501 8.742637 8.450988 39 H 9.257468 9.672590 9.916345 10.283676 10.164983 40 H 8.175785 8.322881 7.931032 7.993926 8.109384 41 H 5.812462 6.128294 5.869754 5.857776 5.795264 42 H 4.299121 5.240870 5.257938 4.248731 2.947536 43 H 4.684615 5.885940 6.293352 5.539525 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092758 4.721746 3.032154 2.508934 1.400089 27 C 7.277183 5.973751 4.413337 3.780067 2.421860 28 C 7.448059 6.309130 5.212713 4.271646 2.796002 29 C 6.485982 5.518662 4.950502 3.764364 2.421356 30 C 5.126645 4.133745 3.767913 2.485200 1.399609 31 C 8.826253 7.727456 6.624512 5.707399 4.231768 32 H 6.316480 7.332817 9.050957 9.468564 10.898724 33 H 5.016050 6.466419 8.799974 8.614030 9.790201 34 H 2.971214 3.096396 4.332395 4.714756 6.047627 35 H 4.850385 5.234650 6.645119 6.196262 6.860722 36 H 1.085227 2.126334 4.476436 3.904944 4.939081 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288679 4.841543 2.741225 2.737983 2.161548 39 H 8.219743 6.866713 5.076362 4.654756 3.404988 40 H 6.946440 6.154465 5.889949 4.632262 3.404487 41 H 4.473651 3.736782 4.030950 2.675085 2.145756 42 H 2.759265 4.155369 6.491049 6.216741 7.364356 43 H 3.070922 4.102888 6.084184 6.130022 7.410163 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925186 13.244525 13.626103 12.746478 11.371690 33 H 11.060853 12.184977 12.180630 11.044753 9.796990 34 H 7.017626 8.281353 8.690369 7.937569 6.609349 35 H 8.038202 8.858689 8.655756 7.581687 6.610473 36 H 6.244450 7.311356 7.309763 6.235530 4.948755 37 H 2.926239 4.256595 5.285912 5.303284 4.303235 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405001 3.871143 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609022 9.726997 9.768407 8.695799 7.430431 43 H 8.481475 9.702587 9.978559 9.090949 7.778191 31 32 33 34 35 31 C 0.000000 32 H 15.036656 0.000000 33 H 13.469532 4.163365 0.000000 34 H 10.079688 5.524251 6.068536 0.000000 35 H 9.762611 8.060137 7.049521 4.189894 0.000000 36 H 8.627190 6.889809 4.887921 3.980462 5.092412 37 H 6.626446 9.743836 9.777979 5.032216 7.444342 38 H 4.584407 11.783610 11.266193 6.953029 8.479438 39 H 2.673774 14.058533 13.157753 9.085255 9.811603 40 H 2.675435 13.216638 11.232027 8.522273 7.679840 41 H 4.599264 10.741104 8.923800 6.170456 5.859640 42 H 11.075183 5.193273 2.573654 4.776636 6.230780 43 H 11.339729 4.807815 3.535399 4.763001 7.301811 36 37 38 39 40 36 H 0.000000 37 H 5.549444 0.000000 38 H 6.585211 2.284109 0.000000 39 H 8.302914 4.712428 2.456400 0.000000 40 H 6.564852 6.320953 4.954605 4.299223 0.000000 41 H 4.165125 4.771864 4.293353 4.954501 2.479074 42 H 2.498142 7.499387 8.825805 10.684651 8.971271 43 H 3.209681 6.966415 8.491379 10.557106 9.544192 41 42 43 41 H 0.000000 42 H 6.631357 0.000000 43 H 7.174269 1.778603 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): 0.3240878 0.0641934 0.0618321 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 2862.2135143131 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 = 2862.1794220890 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000009 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1227. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2273 214. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 616. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3001 2906. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001182 -0.000000226 0.000000090 2 9 -0.000000225 -0.000001786 0.000000036 3 9 -0.000001048 0.000000856 0.000000016 4 8 0.000001083 0.000000353 0.000000150 5 1 0.000000990 0.000000456 -0.000000007 6 7 -0.000000003 0.000001377 0.000000033 7 7 0.000000680 0.000001019 0.000000012 8 7 0.000000226 0.000001331 0.000000002 9 7 0.000000167 -0.000000045 0.000000010 10 7 -0.000000821 -0.000001004 0.000000019 11 6 0.000000647 0.000000999 0.000000012 12 6 -0.000000167 0.000001504 -0.000000074 13 6 0.000000175 0.000001339 -0.000000063 14 6 0.000000307 0.000000615 0.000000037 15 6 -0.000000335 0.000000194 0.000000182 16 6 -0.000000045 -0.000000652 0.000000010 17 6 -0.000000473 -0.000001188 -0.000000149 18 6 -0.000001145 -0.000000968 -0.000000024 19 6 -0.000001417 -0.000000429 -0.000000181 20 6 -0.000001048 0.000000169 -0.000000176 21 6 0.000000039 0.000000390 -0.000000121 22 6 0.000000354 0.000000109 0.000000030 23 6 0.000001079 -0.000000475 0.000000043 24 6 0.000000440 -0.000000347 0.000000038 25 6 0.000000193 -0.000000471 0.000000020 26 6 0.000000630 -0.000000703 0.000000103 27 6 0.000000345 -0.000000669 0.000000072 28 6 -0.000000347 -0.000000744 0.000000083 29 6 -0.000000783 -0.000000639 0.000000111 30 6 -0.000000528 -0.000000382 -0.000000008 31 6 -0.000000540 -0.000001060 -0.000000308 32 1 0.000000946 0.000000807 0.000000043 33 1 -0.000000683 0.000001792 -0.000000081 34 1 0.000000495 -0.000000775 0.000000147 35 1 -0.000001515 -0.000001413 -0.000000090 36 1 -0.000000365 0.000000776 -0.000000043 37 1 0.000001471 -0.000000785 0.000000133 38 1 0.000001142 -0.000000814 0.000000076 39 1 0.000000681 -0.000001035 0.000000038 40 1 -0.000001270 -0.000000490 -0.000000087 41 1 -0.000000786 -0.000000208 -0.000000069 42 1 -0.000000342 0.000001555 -0.000000010 43 1 0.000000614 0.000001669 -0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001792 RMS 0.000000699 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 0.000000058 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= -2.14D-11 DEPred=-7.63D-12 R= 2.80D+00 Trust test= 2.80D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-6.58376354D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487827D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001675 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 -0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 -0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95665 0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 -0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 0.00000 0.00000 -0.00000 -0.00000 2.80238 R24 2.78317 0.00000 0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 0.00000 0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 -0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 -0.00000 0.00000 0.00000 0.00000 2.54469 R30 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 -0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 -0.00000 0.00000 0.00000 0.00000 2.79109 R33 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 0.00000 0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 -0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 -0.00000 0.00000 0.00000 0.00000 1.55291 A2 1.86620 0.00000 0.00000 -0.00000 -0.00000 1.86619 A3 1.79354 0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 0.00000 0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 -0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 0.00000 0.00000 -0.00000 -0.00000 2.12359 A12 1.92772 -0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 -0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90441 -0.00000 0.00000 -0.00000 -0.00000 1.90441 A18 1.95828 -0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 -0.00000 0.00000 0.00000 0.00000 2.01215 A23 2.00480 -0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11733 0.00000 0.00000 -0.00000 -0.00000 2.11732 A25 2.10779 -0.00000 0.00000 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0.00000 -0.00717 D96 3.13519 -0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 0.00000 0.00000 3.12396 D100 -0.01126 0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13370 0.00000 0.00000 0.00000 0.00000 3.13371 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 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 0.000017 0.000004 NO Predicted change in Energy=-1.644858D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675947 5.266863 7.282236 2 9 0 -1.112106 8.030595 3.892188 3 9 0 3.895924 9.709999 3.958768 4 8 0 3.114754 5.646231 4.846711 5 1 0 3.306543 5.419899 3.914992 6 7 0 5.274106 7.430750 0.934999 7 7 0 4.410494 6.014533 2.459430 8 7 0 4.980442 7.078958 3.073792 9 7 0 2.050514 7.512679 8.466844 10 7 0 -0.484140 9.387375 15.401925 11 6 0 4.610237 6.276195 1.179769 12 6 0 5.484048 7.909620 2.148438 13 6 0 4.949456 7.185151 4.522148 14 6 0 3.544680 6.939808 5.041687 15 6 0 2.434309 8.036708 4.932846 16 6 0 1.071790 7.565196 4.585907 17 6 0 0.122048 8.444047 4.215660 18 6 0 0.362439 9.864340 4.399274 19 6 0 1.650024 10.255198 4.347593 20 6 0 2.671524 9.404771 4.441682 21 6 0 3.085492 7.562561 6.293821 22 6 0 2.306302 6.890295 7.353250 23 6 0 1.026388 5.483215 8.854803 24 6 0 1.324875 6.728196 9.334692 25 6 0 0.937752 7.281968 10.646725 26 6 0 0.400388 6.469927 11.652745 27 6 0 0.030966 7.006648 12.875479 28 6 0 0.201127 8.375249 13.112439 29 6 0 0.743936 9.195424 12.117808 30 6 0 1.108018 8.648376 10.897415 31 6 0 -0.177896 8.935547 14.378865 32 1 0 4.264333 5.609190 0.403784 33 1 0 5.980252 8.834821 2.399915 34 1 0 0.846365 6.508836 4.649416 35 1 0 -0.458768 10.489131 4.744687 36 1 0 3.720696 8.340018 6.705881 37 1 0 0.459368 4.694682 9.327256 38 1 0 0.277569 5.404648 11.490597 39 1 0 -0.383046 6.371213 13.650051 40 1 0 0.876412 10.255196 12.304037 41 1 0 1.529314 9.276664 10.121835 42 1 0 5.323221 8.167804 4.797226 43 1 0 5.598902 6.417471 4.951386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186895 0.000000 3 F 5.976219 5.282537 0.000000 4 O 2.854096 4.945973 4.232361 0.000000 5 H 3.744409 5.132320 4.330616 0.977809 0.000000 6 N 7.610294 7.063178 4.029583 4.811320 4.098192 7 N 5.594302 6.051150 4.021103 2.741113 1.921187 8 N 5.649281 6.220492 2.980225 2.945631 2.502405 9 N 2.566571 5.585506 5.343828 4.209702 5.164948 10 N 9.358095 11.606431 12.257034 11.762684 12.730270 11 C 6.846088 6.571176 4.474828 4.009962 3.148699 12 C 6.916769 6.823823 3.006792 4.244664 3.749794 13 C 4.691884 6.152573 2.793238 2.416558 2.486748 14 C 3.363178 4.919026 2.995003 1.377024 1.906902 15 C 3.710363 3.695953 2.425911 2.486927 2.940154 16 C 3.594097 2.338214 3.601279 2.814986 3.169628 17 C 4.681131 1.341161 3.988830 4.145152 4.401918 18 C 5.583330 2.407080 3.564181 5.056469 5.353067 19 C 5.787598 3.575697 2.343607 4.861803 5.129455 20 C 5.116855 4.062777 1.351119 3.806196 4.069380 21 C 2.869497 4.858675 3.274257 2.401521 3.209157 22 C 1.742964 4.996473 4.690429 2.912735 3.870938 23 C 1.715139 5.974098 7.076093 4.522460 5.441034 24 C 2.543879 6.103767 6.663482 4.951392 5.917077 25 C 3.990660 7.098319 7.705510 6.407428 7.375276 26 C 4.709115 8.059130 9.050642 7.373490 8.331934 27 C 6.084174 9.113429 10.087305 8.707559 9.671479 28 C 6.769669 9.319677 9.961063 9.179271 10.147450 29 C 6.299602 8.512493 8.761834 8.431275 9.386572 30 C 4.982639 7.374537 7.552767 7.046338 8.000675 31 C 8.201105 10.567027 11.214909 10.607690 11.575566 32 H 7.357312 6.851151 5.439695 4.589391 3.644417 33 H 7.422562 7.292132 2.745975 4.936091 4.594112 34 H 3.026954 2.593213 4.474846 2.434872 2.788842 35 H 6.186134 2.682909 4.493112 6.019481 6.368914 36 H 3.735970 5.600767 3.074765 3.328689 4.060502 37 H 2.447358 6.567937 8.110732 5.294506 6.158323 38 H 4.436749 8.158591 9.399839 7.228360 8.158720 39 H 6.782927 9.924765 11.107566 9.500473 10.454159 40 H 7.123286 8.925371 8.891467 9.047897 9.983071 41 H 4.915621 6.880283 6.616042 6.597014 7.520511 42 H 5.281414 6.500104 2.262422 3.352329 3.520839 43 H 4.705989 6.982958 3.837468 2.603222 2.706321 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193103 6.625932 6.152853 0.000000 10 N 15.693238 14.242250 13.681130 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821927 15.424067 12 C 1.321297 2.200134 1.341604 7.202012 14.610200 13 C 3.610174 2.432207 1.452574 4.906298 12.358936 14 C 4.482948 2.876425 2.439957 3.780530 11.382289 15 C 4.941094 3.756633 3.294869 3.593194 10.951861 16 C 5.568362 4.251283 4.219061 4.002790 11.078245 17 C 6.191381 5.232366 5.174101 4.760146 11.242324 18 C 6.484445 5.913608 5.553486 4.992498 11.045475 19 C 5.723397 5.400796 4.775223 4.964880 11.291857 20 C 4.792391 4.295003 3.551286 4.490835 11.405501 21 C 5.790023 4.342185 3.767398 2.407426 9.951371 22 C 7.091818 5.398523 5.049789 1.301108 8.877114 23 C 9.195612 7.255017 7.183385 2.306094 7.771034 24 C 9.308321 7.569649 7.258448 1.376635 6.866956 25 C 10.636904 8.983214 8.586843 2.458322 5.391330 26 C 11.812976 10.040189 9.744037 3.736337 4.832209 27 C 13.047813 11.342779 10.980692 4.875521 3.509434 28 C 13.225628 11.695228 11.193599 5.074033 2.595330 29 C 12.193921 10.809532 10.208899 4.227093 3.511473 30 C 10.866859 9.436264 8.869488 2.843551 4.834428 31 C 14.585138 13.101854 12.564237 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575384 16.179213 33 H 2.148496 3.228266 2.129973 7.348369 14.530861 34 H 5.852496 4.212291 4.460742 4.126794 11.210383 35 H 7.532148 6.996724 6.633715 5.386113 10.714067 36 H 6.045074 4.890404 4.045899 2.564175 9.715904 37 H 10.054737 8.032461 8.076551 3.348605 7.733898 38 H 11.852894 9.950628 9.785853 4.090258 5.633898 39 H 13.957024 12.179296 11.879611 5.838732 3.489487 40 H 12.512882 11.286684 10.589096 4.860449 3.493011 41 H 10.091026 8.812216 8.149546 2.474326 5.652044 42 H 3.932233 3.306802 2.067198 4.960433 12.152054 43 H 4.154948 2.790075 2.084566 5.113607 12.451405 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060814 3.615602 1.517732 0.000000 15 C 4.681844 4.131585 2.686966 1.564595 0.000000 16 C 5.077786 5.052515 3.896767 2.591144 1.482953 17 C 5.836100 5.771488 4.998262 3.828768 2.454961 18 C 6.425246 5.926051 5.313556 4.369467 2.813820 19 C 5.884763 5.003775 4.510200 3.881147 2.424731 20 C 4.917995 3.924887 3.181534 2.682993 1.472790 21 C 5.489364 4.801846 2.599158 1.471908 1.581489 22 C 6.617938 6.182812 3.884371 2.622851 2.681231 23 C 8.507581 8.410321 6.087606 4.796176 4.887158 24 C 8.803448 8.386700 6.042100 4.837582 4.724330 25 C 10.204019 9.658346 7.322130 6.191090 5.954639 26 C 11.289092 10.874198 8.488285 7.335765 7.193656 27 C 12.581451 12.067347 9.695439 8.585973 8.361967 28 C 12.893212 12.179302 9.887166 8.853071 8.485720 29 C 11.962896 11.113519 8.911882 7.937471 7.471523 30 C 10.598369 9.810199 7.585625 6.568567 6.140787 31 C 14.290364 13.516415 11.247599 10.248094 9.841686 32 H 1.080138 3.134247 4.462508 4.878381 5.454745 33 H 3.148375 1.079563 2.878858 4.062271 4.430173 34 H 5.124384 5.452082 4.160403 2.760528 2.221777 35 H 7.493483 6.979359 6.341505 5.358498 3.797325 36 H 5.965615 4.905603 2.759032 2.181997 2.211434 37 H 9.279679 9.333738 7.032239 5.738103 5.863477 38 H 11.218056 10.984455 8.576479 7.390477 7.388055 39 H 13.433162 13.002946 10.602673 9.479148 9.311338 40 H 12.390449 11.395974 9.304442 8.417432 7.853864 41 H 9.922472 9.004654 6.886820 5.943946 5.411295 42 H 4.143975 2.666197 1.086726 2.175073 2.895062 43 H 3.901605 3.177455 1.093325 2.121514 3.554845 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442128 2.733845 2.354757 1.332495 0.000000 21 C 2.640449 3.725288 4.037637 3.619208 2.644906 22 C 3.104464 4.126691 4.620554 4.559303 3.864350 23 C 4.749756 5.577275 6.283854 6.593609 6.128680 24 C 4.828621 5.531313 5.926216 6.116913 5.737514 25 C 6.068913 6.585924 6.784562 7.001892 6.783423 26 C 7.182660 7.699666 8.008516 8.321966 8.109921 27 C 8.373308 8.778774 8.951107 9.268185 9.157100 28 C 8.609064 8.897396 8.840965 9.080531 9.074404 29 C 7.713278 7.962113 7.756852 7.894324 7.917218 30 C 6.403884 6.757199 6.652841 6.765783 6.685296 31 C 9.967026 10.179502 10.037273 10.281497 10.348284 32 H 5.613239 6.302805 7.021042 6.631262 5.766116 33 H 5.521187 6.145582 6.051212 4.955986 3.929546 34 H 1.082010 2.111355 3.399435 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480136 4.377475 4.349929 3.676564 2.713127 37 H 5.576316 6.348222 7.142811 7.558706 7.137745 38 H 7.278289 7.885863 8.377524 8.742652 8.450989 39 H 9.257475 9.672615 9.916378 10.283698 10.164986 40 H 8.175806 8.322930 7.931091 7.993965 8.109394 41 H 5.812483 6.128340 5.869810 5.857813 5.795274 42 H 4.299122 5.240871 5.257942 4.248736 2.947540 43 H 4.684612 5.885935 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032154 2.508934 1.400089 27 C 7.277183 5.973752 4.413338 3.780067 2.421860 28 C 7.448059 6.309129 5.212714 4.271647 2.796002 29 C 6.485981 5.518661 4.950503 3.764364 2.421356 30 C 5.126644 4.133744 3.767913 2.485200 1.399609 31 C 8.826252 7.727455 6.624512 5.707398 4.231768 32 H 6.316476 7.332816 9.050960 9.468565 10.898724 33 H 5.016052 6.466421 8.799977 8.614031 9.790201 34 H 2.971211 3.096392 4.332388 4.714754 6.047628 35 H 4.850403 5.234676 6.645144 6.196302 6.860774 36 H 1.085227 2.126333 4.476437 3.904943 4.939079 37 H 4.931834 3.482611 1.080050 2.210053 2.943450 38 H 6.288680 4.841544 2.741225 2.737983 2.161548 39 H 8.219744 6.866713 5.076362 4.654756 3.404988 40 H 6.946439 6.154465 5.889950 4.632262 3.404487 41 H 4.473649 3.736781 4.030950 2.675085 2.145756 42 H 2.759265 4.155368 6.491049 6.216738 7.364352 43 H 3.070926 4.102892 6.084191 6.130027 7.410166 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722436 32 H 11.925187 13.244526 13.626102 12.746475 11.371688 33 H 11.060853 12.184976 12.180626 11.044748 9.796986 34 H 7.017623 8.281353 8.690373 7.937577 6.609356 35 H 8.038248 8.858741 8.655821 7.581760 6.610542 36 H 6.244451 7.311356 7.309760 6.235525 4.948751 37 H 2.926239 4.256595 5.285913 5.303285 4.303236 38 H 1.084525 2.131928 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155561 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609019 9.726993 9.768400 8.695790 7.430423 43 H 8.481481 9.702591 9.978560 9.090947 7.778190 31 32 33 34 35 31 C 0.000000 32 H 15.036654 0.000000 33 H 13.469527 4.163366 0.000000 34 H 10.079693 5.524243 6.068546 0.000000 35 H 9.762679 8.060084 7.049516 4.189892 0.000000 36 H 8.627187 6.889804 4.887920 3.980460 5.092435 37 H 6.626447 9.743841 9.777983 5.032207 7.444363 38 H 4.584407 11.783614 11.266196 6.953022 8.479473 39 H 2.673774 14.058535 13.157753 9.085253 9.811651 40 H 2.675435 13.216634 11.232019 8.522285 7.679922 41 H 4.599264 10.741100 8.923795 6.170467 5.859716 42 H 11.075175 5.193273 2.573655 4.776637 6.230787 43 H 11.339729 4.807815 3.535394 4.762998 7.301815 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585213 2.284108 0.000000 39 H 8.302915 4.712428 2.456400 0.000000 40 H 6.564846 6.320954 4.954605 4.299222 0.000000 41 H 4.165118 4.771865 4.293353 4.954500 2.479074 42 H 2.498140 7.499387 8.825805 10.684649 8.971260 43 H 3.209688 6.966423 8.491388 10.557112 9.544187 41 42 43 41 H 0.000000 42 H 6.631346 0.000000 43 H 7.174264 1.778603 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): 0.3240875 0.0641933 0.0618321 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 2862.2133645320 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 = 2862.1792723101 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000010 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2854. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1219 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2854. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2478 1671. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001189 -0.000000319 0.000000119 2 9 -0.000000296 -0.000001763 0.000000059 3 9 -0.000001203 0.000000712 -0.000000224 4 8 0.000000941 0.000000395 0.000000002 5 1 0.000001090 0.000000540 0.000000161 6 7 0.000000002 0.000001459 -0.000000131 7 7 0.000000933 0.000000913 0.000000018 8 7 0.000000166 0.000001355 -0.000000040 9 7 -0.000000079 0.000000041 0.000000046 10 7 -0.000000859 -0.000001072 -0.000000098 11 6 0.000000600 0.000000972 0.000000114 12 6 -0.000000298 0.000001500 -0.000000014 13 6 0.000000185 0.000001310 -0.000000035 14 6 0.000000330 0.000000648 -0.000000100 15 6 -0.000000255 -0.000000040 -0.000000066 16 6 0.000000005 -0.000000618 -0.000000123 17 6 -0.000000428 -0.000001221 0.000000052 18 6 -0.000001300 -0.000000996 0.000000022 19 6 -0.000001379 -0.000000192 -0.000000086 20 6 -0.000000808 0.000000113 0.000000013 21 6 -0.000000029 0.000000453 0.000000031 22 6 0.000000373 0.000000113 0.000000029 23 6 0.000001130 -0.000000504 0.000000090 24 6 0.000000525 -0.000000316 0.000000059 25 6 0.000000210 -0.000000487 0.000000015 26 6 0.000000681 -0.000000765 -0.000000001 27 6 0.000000380 -0.000001097 0.000000033 28 6 -0.000000329 -0.000000810 -0.000000112 29 6 -0.000000746 -0.000000378 -0.000000231 30 6 -0.000000501 -0.000000436 -0.000000083 31 6 -0.000000654 -0.000000745 0.000000324 32 1 0.000000963 0.000000838 0.000000048 33 1 -0.000000734 0.000001779 -0.000000097 34 1 0.000000546 -0.000000722 0.000000014 35 1 -0.000001475 -0.000001458 0.000000001 36 1 -0.000000375 0.000000800 -0.000000038 37 1 0.000001547 -0.000000773 0.000000117 38 1 0.000001214 -0.000000765 0.000000144 39 1 0.000000721 -0.000001070 0.000000118 40 1 -0.000001346 -0.000000416 -0.000000086 41 1 -0.000000870 -0.000000202 -0.000000043 42 1 -0.000000328 0.000001524 -0.000000048 43 1 0.000000562 0.000001702 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001779 RMS 0.000000709 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 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= 6.82D-12 DEPred=-1.64D-11 R=-4.15D-01 Trust test=-4.15D-01 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21264 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-1.95946587D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487785D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29373 R2 3.24114 -0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 -0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 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2.58372 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 -0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86619 -0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 -0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 0.00000 0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 -0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A11 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 -0.00000 0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90441 -0.00000 0.00000 -0.00000 -0.00000 1.90440 A18 1.95828 -0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A20 1.90840 0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 0.00000 0.00000 0.00000 0.00000 1.97400 A22 2.01215 0.00000 0.00000 0.00000 0.00000 2.01216 A23 2.00480 -0.00000 0.00000 -0.00000 -0.00000 2.00480 A24 2.11732 -0.00000 0.00000 0.00000 0.00000 2.11733 A25 2.10779 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-0.00000 -0.00717 D96 3.13519 0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D100 -0.01126 0.00000 0.00000 -0.00000 -0.00000 -0.01126 D101 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-5.679183D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675983 5.266849 7.282239 2 9 0 -1.112123 8.030646 3.892288 3 9 0 3.895918 9.709999 3.958739 4 8 0 3.114751 5.646232 4.846697 5 1 0 3.306550 5.419895 3.914981 6 7 0 5.274084 7.430729 0.934976 7 7 0 4.410520 6.014499 2.459423 8 7 0 4.980443 7.078944 3.073774 9 7 0 2.050527 7.512674 8.466837 10 7 0 -0.484203 9.387389 15.401887 11 6 0 4.610248 6.276158 1.179758 12 6 0 5.484022 7.909613 2.148410 13 6 0 4.949459 7.185147 4.522129 14 6 0 3.544685 6.939807 5.041675 15 6 0 2.434321 8.036712 4.932850 16 6 0 1.071790 7.565214 4.585932 17 6 0 0.122044 8.444080 4.215733 18 6 0 0.362451 9.864368 4.399371 19 6 0 1.650038 10.255215 4.347656 20 6 0 2.671535 9.404779 4.441697 21 6 0 3.085513 7.562554 6.293817 22 6 0 2.306325 6.890287 7.353247 23 6 0 1.026419 5.483203 8.854802 24 6 0 1.324892 6.728189 9.334687 25 6 0 0.937755 7.281965 10.646714 26 6 0 0.400400 6.469923 11.652738 27 6 0 0.030962 7.006649 12.875465 28 6 0 0.201098 8.375255 13.112414 29 6 0 0.743899 9.195431 12.117778 30 6 0 1.107996 8.648378 10.897393 31 6 0 -0.177943 8.935558 14.378833 32 1 0 4.264357 5.609138 0.403780 33 1 0 5.980204 8.834827 2.399878 34 1 0 0.846361 6.508854 4.649424 35 1 0 -0.458739 10.489158 4.744824 36 1 0 3.720723 8.340006 6.705877 37 1 0 0.459403 4.694668 9.327257 38 1 0 0.277601 5.404641 11.490598 39 1 0 -0.383043 6.371214 13.650040 40 1 0 0.876355 10.255207 12.303998 41 1 0 1.529287 9.276667 10.121810 42 1 0 5.323223 8.167802 4.797200 43 1 0 5.598909 6.417472 4.951370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186895 0.000000 3 F 5.976232 5.282529 0.000000 4 O 2.854094 4.945987 4.232363 0.000000 5 H 3.744409 5.132368 4.330619 0.977808 0.000000 6 N 7.610285 7.063231 4.029585 4.811310 4.098179 7 N 5.594303 6.051242 4.021129 2.741115 1.921185 8 N 5.649276 6.220535 2.980236 2.945628 2.502397 9 N 2.566571 5.585441 5.343843 4.209703 5.164951 10 N 9.358095 11.606288 12.257046 11.762686 12.730272 11 C 6.846085 6.571268 4.474848 4.009957 3.148691 12 C 6.916759 6.823847 3.006785 4.244653 3.749780 13 C 4.691878 6.152589 2.793248 2.416559 2.486744 14 C 3.363177 4.919032 2.995010 1.377024 1.906903 15 C 3.710369 3.695953 2.425912 2.486926 2.940165 16 C 3.594106 2.338214 3.601274 2.814992 3.169656 17 C 4.681130 1.341161 3.988825 4.145162 4.401956 18 C 5.583321 2.407081 3.564179 5.056474 5.353100 19 C 5.787594 3.575696 2.343608 4.861806 5.129479 20 C 5.116860 4.062777 1.351119 3.806197 4.069394 21 C 2.869497 4.858662 3.274274 2.401521 3.209160 22 C 1.742964 4.996443 4.690444 2.912734 3.870940 23 C 1.715138 5.974059 7.076106 4.522458 5.441033 24 C 2.543880 6.103699 6.663496 4.951392 5.917078 25 C 3.990660 7.098225 7.705523 6.407428 7.375278 26 C 4.709115 8.059043 9.050656 7.373492 8.331936 27 C 6.084175 9.113325 10.087318 8.707561 9.671481 28 C 6.769669 9.319551 9.961075 9.179272 10.147451 29 C 6.299602 8.512358 8.761845 8.431274 9.386572 30 C 4.982638 7.374417 7.552779 7.046337 8.000676 31 C 8.201105 10.566891 11.214921 10.607692 11.575568 32 H 7.357311 6.851271 5.439719 4.589387 3.644412 33 H 7.422549 7.292125 2.745946 4.936079 4.594096 34 H 3.026972 2.593215 4.474838 2.434877 2.788864 35 H 6.186115 2.682911 4.493113 6.019480 6.368945 36 H 3.735967 5.600749 3.074791 3.328690 4.060504 37 H 2.447357 6.567902 8.110744 5.294504 6.158322 38 H 4.436750 8.158527 9.399853 7.228362 8.158722 39 H 6.782928 9.924667 11.107580 9.500475 10.454161 40 H 7.123285 8.925223 8.891477 9.047896 9.983071 41 H 4.915620 6.880157 6.616053 6.597012 7.520510 42 H 5.281411 6.500104 2.262430 3.352330 3.520835 43 H 4.705977 6.982974 3.837477 2.603230 2.706321 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193105 6.625943 6.152858 0.000000 10 N 15.693243 14.242264 13.681142 7.618026 0.000000 11 C 1.354117 1.321324 2.090169 7.821935 15.424076 12 C 1.321297 2.200134 1.341604 7.202011 14.610208 13 C 3.610174 2.432207 1.452574 4.906303 12.358952 14 C 4.482946 2.876437 2.439958 3.780532 11.382293 15 C 4.941099 3.756667 3.294878 3.593185 10.951842 16 C 5.568378 4.251338 4.219081 4.002763 11.078191 17 C 6.191426 5.232448 5.174138 4.760089 11.242216 18 C 6.484502 5.913691 5.553525 4.992429 11.045347 19 C 5.723445 5.400867 4.775257 4.964834 11.291772 20 C 4.792413 4.295052 3.551307 4.490820 11.405470 21 C 5.790026 4.342200 3.767402 2.407426 9.951373 22 C 7.091817 5.398533 5.049791 1.301108 8.877115 23 C 9.195606 7.255019 7.183383 2.306094 7.771034 24 C 9.308320 7.569657 7.258451 1.376635 6.866956 25 C 10.636904 8.983223 8.586848 2.458322 5.391331 26 C 11.812975 10.040195 9.744041 3.736337 4.832209 27 C 13.047813 11.342787 10.980698 4.875520 3.509434 28 C 13.225631 11.695239 11.193608 5.074034 2.595330 29 C 12.193925 10.809545 10.208910 4.227094 3.511474 30 C 10.866862 9.436276 8.869497 2.843552 4.834429 31 C 14.585143 13.101867 12.564248 6.476293 1.159563 32 H 2.149398 2.100321 3.130811 8.575394 16.179222 33 H 2.148496 3.228266 2.129973 7.348363 14.530867 34 H 5.852496 4.212329 4.460752 4.126780 11.210344 35 H 7.532210 6.996807 6.633752 5.386024 10.713894 36 H 6.045081 4.890417 4.045905 2.564180 9.715915 37 H 10.054728 8.032461 8.076548 3.348605 7.733897 38 H 11.852891 9.950632 9.785855 4.090257 5.633898 39 H 13.957024 12.179303 11.879616 5.838732 3.489486 40 H 12.512888 11.286700 10.589109 4.860450 3.493013 41 H 10.091030 8.812231 8.149556 2.474327 5.652045 42 H 3.932234 3.306803 2.067198 4.960441 12.152077 43 H 4.154952 2.790064 2.084566 5.113608 12.451424 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480340 2.538730 0.000000 14 C 4.060820 3.615596 1.517732 0.000000 15 C 4.681870 4.131578 2.686964 1.564593 0.000000 16 C 5.077831 5.052515 3.896773 2.591147 1.482954 17 C 5.836180 5.771507 4.998273 3.828771 2.454960 18 C 6.425335 5.926076 5.313562 4.369465 2.813818 19 C 5.884838 5.003796 4.510204 3.881145 2.424729 20 C 4.918040 3.924891 3.181536 2.682993 1.472790 21 C 5.489374 4.801843 2.599156 1.471908 1.581489 22 C 6.617944 6.182807 3.884370 2.622852 2.681230 23 C 8.507580 8.410314 6.087604 4.796175 4.887157 24 C 8.803451 8.386697 6.042103 4.837583 4.724323 25 C 10.204023 9.658346 7.322136 6.191091 5.954628 26 C 11.289095 10.874198 8.488291 7.335767 7.193647 27 C 12.581456 12.067349 9.695447 8.585976 8.361955 28 C 12.893218 12.179306 9.887178 8.853074 8.485703 29 C 11.962905 11.113523 8.911895 7.937473 7.471503 30 C 10.598378 9.810202 7.585635 6.568569 6.140769 31 C 14.290372 13.516421 11.247613 10.248097 9.841668 32 H 1.080138 3.134247 4.462507 4.878389 5.454780 33 H 3.148374 1.079562 2.878859 4.062259 4.430149 34 H 5.124409 5.452072 4.160408 2.760531 2.221777 35 H 7.493577 6.979386 6.341505 5.358491 3.797321 36 H 5.965627 4.905605 2.759030 2.181998 2.211435 37 H 9.279674 9.333729 7.032236 5.738103 5.863477 38 H 11.218057 10.984452 8.576481 7.390479 7.388051 39 H 13.433165 13.002947 10.602681 9.479151 9.311328 40 H 12.390460 11.395981 9.304458 8.417434 7.853840 41 H 9.922482 9.004658 6.886832 5.943947 5.411273 42 H 4.143976 2.666197 1.086726 2.175072 2.895055 43 H 3.901599 3.177463 1.093325 2.121514 3.554841 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452149 0.000000 19 C 2.761748 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640446 3.725274 4.037616 3.619193 2.644904 22 C 3.104454 4.126663 4.620518 4.559280 3.864346 23 C 4.749746 5.577244 6.283815 6.593586 6.128675 24 C 4.828596 5.531258 5.926150 6.116871 5.737502 25 C 6.068877 6.585849 6.784473 7.001835 6.783403 26 C 7.182630 7.699599 8.008435 8.321914 8.109904 27 C 8.373271 8.778694 8.951012 9.268123 9.157079 28 C 8.609016 8.897298 8.840849 9.080454 9.074376 29 C 7.713224 7.962007 7.756726 7.894240 7.917186 30 C 6.403834 6.757101 6.652726 6.765706 6.685267 31 C 9.966974 10.179398 10.037150 10.281416 10.348254 32 H 5.613298 6.302907 7.021153 6.631354 5.766173 33 H 5.521166 6.145571 6.051204 4.955974 3.929524 34 H 1.082010 2.111356 3.399437 3.843460 3.429400 35 H 3.304121 2.190797 1.088143 2.158567 3.326617 36 H 3.480132 4.377458 4.349901 3.676543 2.713125 37 H 5.576308 6.348195 7.142777 7.558685 7.137742 38 H 7.278271 7.885813 8.377462 8.742613 8.450978 39 H 9.257442 9.672541 9.916288 10.283639 10.164967 40 H 8.175745 8.322812 7.930951 7.993871 8.109358 41 H 5.812427 6.128236 5.869685 5.857729 5.795241 42 H 4.299119 5.240868 5.257933 4.248726 2.947532 43 H 4.684619 5.885945 6.293352 5.539524 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032155 2.508934 1.400089 27 C 7.277183 5.973752 4.413338 3.780067 2.421860 28 C 7.448060 6.309130 5.212713 4.271647 2.796002 29 C 6.485982 5.518661 4.950502 3.764364 2.421356 30 C 5.126645 4.133744 3.767912 2.485200 1.399609 31 C 8.826254 7.727456 6.624512 5.707399 4.231768 32 H 6.316490 7.332825 9.050960 9.468570 10.898730 33 H 5.016042 6.466412 8.799967 8.614025 9.790197 34 H 2.971214 3.096392 4.332388 4.714741 6.047606 35 H 4.850372 5.234627 6.645088 6.196214 6.860655 36 H 1.085227 2.126334 4.476437 3.904946 4.939085 37 H 4.931833 3.482611 1.080050 2.210053 2.943449 38 H 6.288680 4.841544 2.741226 2.737984 2.161548 39 H 8.219744 6.866713 5.076362 4.654756 3.404989 40 H 6.946440 6.154465 5.889949 4.632262 3.404487 41 H 4.473650 3.736781 4.030949 2.675084 2.145756 42 H 2.759264 4.155369 6.491051 6.216745 7.364363 43 H 3.070918 4.102886 6.084185 6.130026 7.410171 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925191 13.244531 13.626109 12.746485 11.371697 33 H 11.060850 12.184975 12.180628 11.044750 9.796985 34 H 7.017607 8.281330 8.690340 7.937538 6.609321 35 H 8.038137 8.858611 8.655664 7.581591 6.610388 36 H 6.244453 7.311361 7.309769 6.235536 4.948761 37 H 2.926239 4.256595 5.285911 5.303284 4.303234 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405001 3.871143 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609029 9.727007 9.768418 8.695809 7.430440 43 H 8.481484 9.702599 9.978573 9.090962 7.778201 31 32 33 34 35 31 C 0.000000 32 H 15.036662 0.000000 33 H 13.469531 4.163365 0.000000 34 H 10.079657 5.524281 6.068521 0.000000 35 H 9.762512 8.060205 7.049508 4.189893 0.000000 36 H 8.627197 6.889819 4.887916 3.980461 5.092395 37 H 6.626445 9.743837 9.777972 5.032209 7.444313 38 H 4.584407 11.783615 11.266191 6.953016 8.479385 39 H 2.673774 14.058538 13.157753 9.085234 9.811527 40 H 2.675436 13.216645 11.232023 8.522239 7.679735 41 H 4.599265 10.741111 8.923794 6.170427 5.859552 42 H 11.075196 5.193275 2.573655 4.776635 6.230772 43 H 11.339745 4.807807 3.535408 4.763006 7.301807 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585212 2.284111 0.000000 39 H 8.302918 4.712428 2.456400 0.000000 40 H 6.564860 6.320952 4.954605 4.299223 0.000000 41 H 4.165132 4.771863 4.293353 4.954500 2.479074 42 H 2.498141 7.499388 8.825812 10.684661 8.971283 43 H 3.209675 6.966416 8.491387 10.557118 9.544206 41 42 43 41 H 0.000000 42 H 6.631365 0.000000 43 H 7.174278 1.778603 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): 0.3240883 0.0641936 0.0618321 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 2862.2138079177 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 = 2862.1797156926 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000006 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1849. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2451 1714. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 315. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2350 1836. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001282 -0.000000095 0.000000048 2 9 -0.000000242 -0.000001796 -0.000000035 3 9 -0.000001094 0.000000791 0.000000032 4 8 0.000000993 0.000000450 0.000000163 5 1 0.000001109 0.000000424 -0.000000069 6 7 0.000000122 0.000001156 0.000000159 7 7 0.000000535 0.000001040 0.000000129 8 7 0.000000178 0.000001185 -0.000000035 9 7 0.000000162 -0.000000042 -0.000000037 10 7 -0.000000768 -0.000001041 -0.000000041 11 6 0.000000618 0.000001198 -0.000000142 12 6 -0.000000188 0.000001658 -0.000000116 13 6 0.000000226 0.000001350 0.000000003 14 6 0.000000304 0.000000517 0.000000082 15 6 -0.000000336 0.000000187 0.000000088 16 6 0.000000076 -0.000000733 0.000000102 17 6 -0.000000549 -0.000001067 0.000000011 18 6 -0.000001178 -0.000001055 -0.000000115 19 6 -0.000001330 -0.000000615 -0.000000033 20 6 -0.000000986 0.000000331 -0.000000302 21 6 0.000000098 0.000000495 -0.000000119 22 6 0.000000221 0.000000027 -0.000000002 23 6 0.000001019 -0.000000535 0.000000202 24 6 0.000000419 -0.000000353 -0.000000007 25 6 0.000000173 -0.000000531 0.000000046 26 6 0.000000613 -0.000000681 0.000000146 27 6 0.000000374 -0.000000821 -0.000000014 28 6 -0.000000300 -0.000000742 0.000000027 29 6 -0.000000754 -0.000000643 -0.000000002 30 6 -0.000000528 -0.000000304 0.000000011 31 6 -0.000000636 -0.000000963 -0.000000143 32 1 0.000000912 0.000000831 0.000000066 33 1 -0.000000681 0.000001800 -0.000000120 34 1 0.000000497 -0.000000773 0.000000113 35 1 -0.000001545 -0.000001379 -0.000000143 36 1 -0.000000342 0.000000748 -0.000000038 37 1 0.000001494 -0.000000785 0.000000138 38 1 0.000001175 -0.000000818 0.000000083 39 1 0.000000704 -0.000001041 0.000000078 40 1 -0.000001297 -0.000000459 -0.000000078 41 1 -0.000000818 -0.000000200 -0.000000050 42 1 -0.000000298 0.000001588 -0.000000087 43 1 0.000000565 0.000001696 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001800 RMS 0.000000702 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 0.000000059 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= 4.55D-12 DEPred=-5.68D-11 R=-8.01D-02 Trust test=-8.01D-02 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-7.62329742D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487846D-03 Quartic linear search produced a step of -0.58969. Iteration 1 RMS(Cart)= 0.00002357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 -0.00000 -0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 -0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 -0.00000 0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 -0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 -0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 -0.00000 0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 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-0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 -0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 -0.00000 -0.00000 0.00000 -0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 -0.00000 -0.00000 -0.00000 2.12358 A12 1.92772 -0.00000 -0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 0.00000 0.00000 -0.00000 0.00000 2.14420 A15 1.92756 -0.00000 -0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 -0.00000 -0.00000 0.00000 0.00000 1.88721 A17 1.90440 0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 0.00000 -0.00000 0.00000 1.95828 A19 1.87749 -0.00000 -0.00000 0.00000 -0.00000 1.87749 A20 1.90840 -0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 -0.00000 -0.00000 -0.00000 -0.00000 1.97400 A22 2.01216 -0.00000 -0.00000 0.00000 -0.00000 2.01216 A23 2.00480 0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11733 0.00000 -0.00000 -0.00000 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-3.13890 D112 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.429135D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675961 5.266856 7.282238 2 9 0 -1.112110 8.030618 3.892227 3 9 0 3.895928 9.709997 3.958763 4 8 0 3.114752 5.646229 4.846706 5 1 0 3.306539 5.419899 3.914986 6 7 0 5.274097 7.430744 0.934990 7 7 0 4.410495 6.014524 2.459424 8 7 0 4.980439 7.078952 3.073783 9 7 0 2.050521 7.512675 8.466843 10 7 0 -0.484171 9.387383 15.401908 11 6 0 4.610234 6.276186 1.179761 12 6 0 5.484040 7.909616 2.148427 13 6 0 4.949458 7.185146 4.522139 14 6 0 3.544683 6.939805 5.041684 15 6 0 2.434316 8.036709 4.932850 16 6 0 1.071792 7.565204 4.585919 17 6 0 0.122050 8.444062 4.215689 18 6 0 0.362449 9.864352 4.399311 19 6 0 1.650035 10.255205 4.347617 20 6 0 2.671533 9.404773 4.441690 21 6 0 3.085502 7.562556 6.293821 22 6 0 2.306313 6.890290 7.353250 23 6 0 1.026400 5.483210 8.854804 24 6 0 1.324883 6.728193 9.334691 25 6 0 0.937754 7.281966 10.646721 26 6 0 0.400402 6.469923 11.652747 27 6 0 0.030973 7.006647 12.875477 28 6 0 0.201113 8.375253 13.112428 29 6 0 0.743910 9.195429 12.117791 30 6 0 1.107999 8.648378 10.897402 31 6 0 -0.177919 8.935553 14.378850 32 1 0 4.264332 5.609178 0.403778 33 1 0 5.980240 8.834819 2.399903 34 1 0 0.846363 6.508845 4.649424 35 1 0 -0.458751 10.489145 4.744739 36 1 0 3.720710 8.340010 6.705881 37 1 0 0.459380 4.694677 9.327257 38 1 0 0.277601 5.404642 11.490605 39 1 0 -0.383029 6.371211 13.650053 40 1 0 0.876370 10.255205 12.304013 41 1 0 1.529287 9.276668 10.121818 42 1 0 5.323224 8.167798 4.797217 43 1 0 5.598905 6.417466 4.951375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186897 0.000000 3 F 5.976223 5.282535 0.000000 4 O 2.854096 4.945979 4.232362 0.000000 5 H 3.744408 5.132331 4.330616 0.977809 0.000000 6 N 7.610293 7.063196 4.029584 4.811319 4.098190 7 N 5.594303 6.051176 4.021108 2.741114 1.921187 8 N 5.649280 6.220504 2.980226 2.945630 2.502404 9 N 2.566571 5.585482 5.343831 4.209703 5.164949 10 N 9.358095 11.606372 12.257035 11.762685 12.730270 11 C 6.846089 6.571204 4.474834 4.009962 3.148699 12 C 6.916767 6.823831 3.006790 4.244662 3.749791 13 C 4.691882 6.152578 2.793240 2.416558 2.486748 14 C 3.363178 4.919028 2.995005 1.377024 1.906902 15 C 3.710365 3.695953 2.425912 2.486927 2.940156 16 C 3.594101 2.338214 3.601278 2.814989 3.169634 17 C 4.681133 1.341161 3.988829 4.145156 4.401926 18 C 5.583328 2.407080 3.564181 5.056471 5.353074 19 C 5.787598 3.575697 2.343607 4.861805 5.129460 20 C 5.116858 4.062777 1.351119 3.806197 4.069382 21 C 2.869497 4.858671 3.274261 2.401521 3.209157 22 C 1.742964 4.996463 4.690433 2.912735 3.870938 23 C 1.715139 5.974085 7.076096 4.522459 5.441033 24 C 2.543879 6.103742 6.663485 4.951393 5.917077 25 C 3.990660 7.098283 7.705512 6.407428 7.375276 26 C 4.709115 8.059103 9.050644 7.373490 8.331934 27 C 6.084174 9.113393 10.087307 8.707560 9.671479 28 C 6.769669 9.319626 9.961063 9.179272 10.147449 29 C 6.299602 8.512432 8.761834 8.431275 9.386571 30 C 4.982638 7.374483 7.552767 7.046338 8.000675 31 C 8.201104 10.566972 11.214910 10.607691 11.575566 32 H 7.357314 6.851188 5.439702 4.589392 3.644417 33 H 7.422559 7.292132 2.745968 4.936089 4.594109 34 H 3.026959 2.593213 4.474844 2.434875 2.788847 35 H 6.186129 2.682910 4.493112 6.019481 6.368920 36 H 3.735969 5.600761 3.074771 3.328689 4.060503 37 H 2.447358 6.567925 8.110735 5.294506 6.158323 38 H 4.436750 8.158578 9.399841 7.228360 8.158720 39 H 6.782928 9.924735 11.107568 9.500474 10.454159 40 H 7.123285 8.925300 8.891467 9.047897 9.983070 41 H 4.915620 6.880220 6.616042 6.597015 7.520510 42 H 5.281413 6.500103 2.262422 3.352329 3.520838 43 H 4.705987 6.982963 3.837469 2.603224 2.706323 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193105 6.625935 6.152855 0.000000 10 N 15.693241 14.242255 13.681135 7.618026 0.000000 11 C 1.354116 1.321324 2.090168 7.821930 15.424071 12 C 1.321297 2.200134 1.341604 7.202013 14.610205 13 C 3.610174 2.432207 1.452574 4.906301 12.358945 14 C 4.482949 2.876429 2.439957 3.780531 11.382291 15 C 4.941097 3.756642 3.294871 3.593189 10.951851 16 C 5.568369 4.251298 4.219066 4.002779 11.078220 17 C 6.191397 5.232388 5.174110 4.760125 11.242280 18 C 6.484463 5.913630 5.553495 4.992473 11.045425 19 C 5.723411 5.400814 4.775230 4.964864 11.291824 20 C 4.792398 4.295015 3.551289 4.490829 11.405488 21 C 5.790025 4.342189 3.767399 2.407426 9.951372 22 C 7.091819 5.398526 5.049790 1.301108 8.877115 23 C 9.195612 7.255018 7.183385 2.306094 7.771033 24 C 9.308322 7.569652 7.258449 1.376635 6.866956 25 C 10.636905 8.983217 8.586845 2.458322 5.391331 26 C 11.812976 10.040191 9.744038 3.736336 4.832209 27 C 13.047814 11.342781 10.980694 4.875520 3.509434 28 C 13.225630 11.695232 11.193603 5.074033 2.595330 29 C 12.193923 10.809536 10.208905 4.227094 3.511474 30 C 10.866861 9.436268 8.869493 2.843552 4.834429 31 C 14.585141 13.101858 12.564242 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575388 16.179215 33 H 2.148496 3.228266 2.129973 7.348368 14.530866 34 H 5.852500 4.212303 4.460746 4.126786 11.210362 35 H 7.532168 6.996746 6.633724 5.386082 10.713999 36 H 6.045077 4.890407 4.045901 2.564177 9.715910 37 H 10.054736 8.032462 8.076551 3.348605 7.733896 38 H 11.852894 9.950629 9.785852 4.090256 5.633898 39 H 13.957025 12.179298 11.879612 5.838731 3.489487 40 H 12.512885 11.286690 10.589103 4.860450 3.493012 41 H 10.091029 8.812221 8.149552 2.474328 5.652045 42 H 3.932234 3.306802 2.067199 4.960436 12.152065 43 H 4.154948 2.790072 2.084566 5.113611 12.451419 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060817 3.615602 1.517732 0.000000 15 C 4.681852 4.131584 2.686965 1.564595 0.000000 16 C 5.077800 5.052517 3.896768 2.591146 1.482953 17 C 5.836124 5.771494 4.998264 3.828769 2.454961 18 C 6.425272 5.926059 5.313557 4.369466 2.813819 19 C 5.884784 5.003781 4.510201 3.881146 2.424731 20 C 4.918007 3.924888 3.181534 2.682993 1.472790 21 C 5.489367 4.801846 2.599158 1.471908 1.581488 22 C 6.617941 6.182811 3.884371 2.622852 2.681230 23 C 8.507582 8.410321 6.087606 4.796176 4.887157 24 C 8.803449 8.386700 6.042102 4.837583 4.724326 25 C 10.204021 9.658347 7.322134 6.191090 5.954633 26 C 11.289094 10.874198 8.488287 7.335765 7.193652 27 C 12.581453 12.067348 9.695442 8.585974 8.361961 28 C 12.893214 12.179305 9.887173 8.853072 8.485711 29 C 11.962899 11.113522 8.911891 7.937473 7.471511 30 C 10.598372 9.810202 7.585633 6.568568 6.140776 31 C 14.290367 13.516419 11.247607 10.248096 9.841677 32 H 1.080138 3.134247 4.462508 4.878384 5.454756 33 H 3.148375 1.079562 2.878858 4.062268 4.430167 34 H 5.124394 5.452082 4.160405 2.760530 2.221777 35 H 7.493510 6.979368 6.341504 5.358495 3.797323 36 H 5.965619 4.905604 2.759032 2.181997 2.211434 37 H 9.279679 9.333737 7.032239 5.738103 5.863476 38 H 11.218057 10.984453 8.576477 7.390476 7.388054 39 H 13.433164 13.002946 10.602675 9.479148 9.311334 40 H 12.390453 11.395980 9.304454 8.417435 7.853850 41 H 9.922475 9.004659 6.886831 5.943948 5.411281 42 H 4.143976 2.666197 1.086726 2.175073 2.895060 43 H 3.901602 3.177456 1.093324 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640448 3.725284 4.037630 3.619204 2.644905 22 C 3.104460 4.126682 4.620542 4.559296 3.864349 23 C 4.749751 5.577265 6.283841 6.593602 6.128678 24 C 4.828611 5.531293 5.926193 6.116898 5.737509 25 C 6.068897 6.585896 6.784529 7.001871 6.783414 26 C 7.182650 7.699645 8.008491 8.321950 8.109915 27 C 8.373294 8.778746 8.951075 9.268165 9.157091 28 C 8.609043 8.897357 8.840920 9.080501 9.074392 29 C 7.713251 7.962066 7.756798 7.894289 7.917202 30 C 6.403858 6.757155 6.652791 6.765750 6.685282 31 C 9.967002 10.179460 10.037225 10.281466 10.348271 32 H 5.613257 6.302835 7.021074 6.631288 5.766132 33 H 5.521182 6.145581 6.051211 4.955983 3.929540 34 H 1.082010 2.111355 3.399435 3.843460 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480134 4.377470 4.349920 3.676558 2.713126 37 H 5.576312 6.348213 7.142800 7.558699 7.137744 38 H 7.278287 7.885853 8.377510 8.742643 8.450986 39 H 9.257465 9.672593 9.916351 10.283680 10.164979 40 H 8.175774 8.322874 7.931028 7.993923 8.109376 41 H 5.812451 6.128288 5.869751 5.857774 5.795256 42 H 4.299121 5.240869 5.257938 4.248732 2.947537 43 H 4.684615 5.885938 6.293352 5.539525 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092758 4.721745 3.032155 2.508934 1.400089 27 C 7.277182 5.973751 4.413338 3.780067 2.421859 28 C 7.448059 6.309129 5.212713 4.271646 2.796001 29 C 6.485983 5.518662 4.950501 3.764364 2.421356 30 C 5.126646 4.133745 3.767912 2.485200 1.399609 31 C 8.826253 7.727456 6.624511 5.707398 4.231768 32 H 6.316480 7.332820 9.050962 9.468567 10.898726 33 H 5.016050 6.466420 8.799975 8.614030 9.790201 34 H 2.971211 3.096390 4.332385 4.714745 6.047615 35 H 4.850393 5.234660 6.645126 6.196271 6.860730 36 H 1.085227 2.126334 4.476437 3.904944 4.939082 37 H 4.931833 3.482611 1.080050 2.210053 2.943449 38 H 6.288678 4.841542 2.741226 2.737983 2.161548 39 H 8.219743 6.866712 5.076362 4.654756 3.404988 40 H 6.946441 6.154466 5.889948 4.632262 3.404487 41 H 4.473651 3.736782 4.030949 2.675085 2.145756 42 H 2.759264 4.155368 6.491050 6.216741 7.364357 43 H 3.070925 4.102892 6.084192 6.130030 7.410172 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925189 13.244528 13.626104 12.746477 11.371690 33 H 11.060852 12.184976 12.180629 11.044752 9.796989 34 H 7.017616 8.281341 8.690355 7.937553 6.609334 35 H 8.038213 8.858697 8.655760 7.581688 6.610476 36 H 6.244450 7.311357 7.309765 6.235532 4.948758 37 H 2.926240 4.256595 5.285911 5.303283 4.303233 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405001 3.871143 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609021 9.726997 9.768408 8.695801 7.430433 43 H 8.481483 9.702597 9.978570 9.090961 7.778203 31 32 33 34 35 31 C 0.000000 32 H 15.036656 0.000000 33 H 13.469531 4.163366 0.000000 34 H 10.079673 5.524258 6.068542 0.000000 35 H 9.762614 8.060119 7.049514 4.189892 0.000000 36 H 8.627193 6.889809 4.887919 3.980459 5.092422 37 H 6.626445 9.743842 9.777981 5.032205 7.444346 38 H 4.584408 11.783616 11.266192 6.953022 8.479451 39 H 2.673774 14.058537 13.157752 9.085245 9.811613 40 H 2.675435 13.216636 11.232026 8.522256 7.679838 41 H 4.599264 10.741102 8.923800 6.170440 5.859640 42 H 11.075185 5.193274 2.573655 4.776637 6.230781 43 H 11.339742 4.807812 3.535396 4.763001 7.301812 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585209 2.284112 0.000000 39 H 8.302914 4.712429 2.456400 0.000000 40 H 6.564856 6.320951 4.954605 4.299223 0.000000 41 H 4.165129 4.771862 4.293353 4.954501 2.479074 42 H 2.498140 7.499387 8.825803 10.684651 8.971275 43 H 3.209685 6.966423 8.491385 10.557115 9.544206 41 42 43 41 H 0.000000 42 H 6.631360 0.000000 43 H 7.174281 1.778603 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): 0.3240881 0.0641935 0.0618321 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 2862.2136611307 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 = 2862.1795689018 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000004 0.000007 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1738. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2723 1743. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1180 223. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001195 -0.000000275 0.000000136 2 9 -0.000000232 -0.000001806 0.000000020 3 9 -0.000001206 0.000000738 -0.000000169 4 8 0.000000861 0.000000556 0.000000017 5 1 0.000001173 0.000000406 0.000000071 6 7 -0.000000006 0.000001360 -0.000000168 7 7 0.000000932 0.000001009 0.000000030 8 7 0.000000186 0.000001254 0.000000016 9 7 -0.000000010 0.000000021 -0.000000008 10 7 -0.000000837 -0.000001008 0.000000014 11 6 0.000000567 0.000000954 0.000000078 12 6 -0.000000313 0.000001556 0.000000106 13 6 0.000000114 0.000001349 -0.000000011 14 6 0.000000272 0.000000690 -0.000000013 15 6 -0.000000072 -0.000000024 -0.000000158 16 6 -0.000000071 -0.000000606 -0.000000029 17 6 -0.000000567 -0.000001032 0.000000067 18 6 -0.000001130 -0.000001093 -0.000000085 19 6 -0.000001470 -0.000000346 -0.000000043 20 6 -0.000000890 0.000000250 -0.000000008 21 6 0.000000101 0.000000439 0.000000080 22 6 0.000000362 0.000000108 0.000000026 23 6 0.000001096 -0.000000503 0.000000058 24 6 0.000000495 -0.000000353 0.000000030 25 6 0.000000203 -0.000000460 0.000000030 26 6 0.000000578 -0.000000713 0.000000102 27 6 0.000000343 -0.000000636 0.000000090 28 6 -0.000000349 -0.000000732 0.000000071 29 6 -0.000000809 -0.000000657 0.000000155 30 6 -0.000000478 -0.000000384 0.000000006 31 6 -0.000000509 -0.000001080 -0.000000345 32 1 0.000000954 0.000000833 0.000000018 33 1 -0.000000700 0.000001848 -0.000000103 34 1 0.000000534 -0.000000855 0.000000001 35 1 -0.000001494 -0.000001440 -0.000000059 36 1 -0.000000371 0.000000769 -0.000000031 37 1 0.000001513 -0.000000794 0.000000132 38 1 0.000001141 -0.000000814 0.000000079 39 1 0.000000679 -0.000001038 0.000000023 40 1 -0.000001262 -0.000000496 -0.000000094 41 1 -0.000000777 -0.000000208 -0.000000064 42 1 -0.000000295 0.000001522 -0.000000092 43 1 0.000000551 0.000001687 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001848 RMS 0.000000703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000072 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= -2.18D-11 DEPred=-2.43D-11 R= 8.99D-01 Trust test= 8.99D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.04128871D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487804D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29373 R2 3.24114 0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 -0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 -0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 -0.00000 0.00000 -0.00000 -0.00000 2.95665 R22 2.78150 -0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80238 0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 0.00000 0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 -0.00000 0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 -0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54469 -0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 -0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 0.00000 0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 -0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 -0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 -0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 -0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86620 0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 -0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 -0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00717 D96 3.13519 -0.00000 0.00000 0.00000 0.00000 3.13519 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 0.00000 0.00000 3.12397 D100 -0.01126 0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13370 0.00000 0.00000 0.00000 0.00000 3.13371 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 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=-3.089516D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675991 5.266846 7.282242 2 9 0 -1.112122 8.030629 3.892282 3 9 0 3.895914 9.710003 3.958746 4 8 0 3.114757 5.646232 4.846699 5 1 0 3.306558 5.419894 3.914984 6 7 0 5.274079 7.430736 0.934976 7 7 0 4.410520 6.014504 2.459423 8 7 0 4.980442 7.078950 3.073774 9 7 0 2.050527 7.512674 8.466838 10 7 0 -0.484198 9.387393 15.401887 11 6 0 4.610245 6.276164 1.179759 12 6 0 5.484018 7.909620 2.148410 13 6 0 4.949460 7.185152 4.522129 14 6 0 3.544687 6.939808 5.041677 15 6 0 2.434320 8.036710 4.932851 16 6 0 1.071791 7.565207 4.585934 17 6 0 0.122042 8.444068 4.215729 18 6 0 0.362445 9.864358 4.399361 19 6 0 1.650030 10.255211 4.347650 20 6 0 2.671529 9.404777 4.441697 21 6 0 3.085514 7.562554 6.293819 22 6 0 2.306328 6.890287 7.353249 23 6 0 1.026424 5.483201 8.854805 24 6 0 1.324893 6.728189 9.334688 25 6 0 0.937755 7.281965 10.646715 26 6 0 0.400375 6.469929 11.652731 27 6 0 0.030939 7.006656 12.875457 28 6 0 0.201099 8.375257 13.112415 29 6 0 0.743924 9.195427 12.117788 30 6 0 1.108021 8.648373 10.897402 31 6 0 -0.177940 8.935561 14.378833 32 1 0 4.264354 5.609143 0.403780 33 1 0 5.980197 8.834836 2.399877 34 1 0 0.846365 6.508846 4.649430 35 1 0 -0.458750 10.489147 4.744808 36 1 0 3.720723 8.340009 6.705877 37 1 0 0.459412 4.694664 9.327260 38 1 0 0.277555 5.404650 11.490584 39 1 0 -0.383086 6.371225 13.650025 40 1 0 0.876400 10.255199 12.304015 41 1 0 1.529329 9.276658 10.121825 42 1 0 5.323223 8.167807 4.797201 43 1 0 5.598911 6.417476 4.951368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186897 0.000000 3 F 5.976230 5.282532 0.000000 4 O 2.854094 4.945985 4.232363 0.000000 5 H 3.744409 5.132366 4.330622 0.977809 0.000000 6 N 7.610285 7.063221 4.029587 4.811310 4.098179 7 N 5.594303 6.051233 4.021131 2.741115 1.921184 8 N 5.649276 6.220529 2.980237 2.945628 2.502396 9 N 2.566571 5.585444 5.343838 4.209703 5.164951 10 N 9.358096 11.606296 12.257036 11.762685 12.730272 11 C 6.846085 6.571257 4.474851 4.009956 3.148691 12 C 6.916759 6.823840 3.006787 4.244653 3.749780 13 C 4.691878 6.152586 2.793247 2.416559 2.486743 14 C 3.363177 4.919031 2.995009 1.377024 1.906903 15 C 3.710370 3.695953 2.425912 2.486926 2.940167 16 C 3.594106 2.338214 3.601276 2.814991 3.169657 17 C 4.681132 1.341161 3.988827 4.145160 4.401956 18 C 5.583325 2.407081 3.564179 5.056473 5.353100 19 C 5.787598 3.575697 2.343607 4.861806 5.129481 20 C 5.116861 4.062777 1.351119 3.806197 4.069396 21 C 2.869497 4.858664 3.274270 2.401521 3.209160 22 C 1.742964 4.996446 4.690440 2.912734 3.870941 23 C 1.715138 5.974061 7.076102 4.522458 5.441034 24 C 2.543880 6.103702 6.663491 4.951393 5.917079 25 C 3.990660 7.098229 7.705517 6.407429 7.375279 26 C 4.709116 8.059032 9.050650 7.373494 8.331938 27 C 6.084175 9.113317 10.087311 8.707563 9.671483 28 C 6.769670 9.319558 9.961067 9.179272 10.147452 29 C 6.299603 8.512380 8.761837 8.431273 9.386572 30 C 4.982639 7.374439 7.552771 7.046336 8.000676 31 C 8.201105 10.566899 11.214913 10.607692 11.575568 32 H 7.357311 6.851258 5.439722 4.589387 3.644412 33 H 7.422549 7.292120 2.745947 4.936079 4.594097 34 H 3.026970 2.593215 4.474840 2.434876 2.788867 35 H 6.186122 2.682910 4.493112 6.019481 6.368946 36 H 3.735968 5.600752 3.074785 3.328689 4.060504 37 H 2.447357 6.567904 8.110741 5.294504 6.158322 38 H 4.436751 8.158502 9.399849 7.228367 8.158726 39 H 6.782928 9.924650 11.107573 9.500478 10.454164 40 H 7.123286 8.925255 8.891468 9.047894 9.983070 41 H 4.915621 6.880194 6.616046 6.597009 7.520509 42 H 5.281411 6.500105 2.262428 3.352329 3.520834 43 H 4.705978 6.982972 3.837476 2.603228 2.706316 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193103 6.625942 6.152858 0.000000 10 N 15.693240 14.242262 13.681139 7.618025 0.000000 11 C 1.354117 1.321324 2.090169 7.821933 15.424074 12 C 1.321297 2.200134 1.341604 7.202011 14.610204 13 C 3.610174 2.432206 1.452574 4.906303 12.358950 14 C 4.482945 2.876436 2.439958 3.780532 11.382291 15 C 4.941097 3.756665 3.294876 3.593184 10.951840 16 C 5.568374 4.251333 4.219078 4.002762 11.078191 17 C 6.191418 5.232440 5.174133 4.760092 11.242221 18 C 6.484491 5.913682 5.553519 4.992435 11.045356 19 C 5.723436 5.400860 4.775252 4.964838 11.291776 20 C 4.792410 4.295049 3.551304 4.490819 11.405468 21 C 5.790025 4.342199 3.767401 2.407426 9.951371 22 C 7.091816 5.398532 5.049790 1.301108 8.877114 23 C 9.195605 7.255018 7.183383 2.306093 7.771035 24 C 9.308319 7.569657 7.258451 1.376635 6.866956 25 C 10.636903 8.983223 8.586848 2.458322 5.391331 26 C 11.812976 10.040198 9.744045 3.736339 4.832209 27 C 13.047814 11.342789 10.980701 4.875522 3.509434 28 C 13.225628 11.695238 11.193607 5.074033 2.595330 29 C 12.193921 10.809542 10.208905 4.227092 3.511473 30 C 10.866858 9.436273 8.869492 2.843549 4.834429 31 C 14.585140 13.101865 12.564246 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575393 16.179219 33 H 2.148496 3.228267 2.129973 7.348363 14.530863 34 H 5.852495 4.212327 4.460751 4.126776 11.210342 35 H 7.532198 6.996798 6.633747 5.386035 10.713910 36 H 6.045080 4.890415 4.045904 2.564180 9.715913 37 H 10.054727 8.032460 8.076547 3.348605 7.733900 38 H 11.852896 9.950638 9.785863 4.090261 5.633897 39 H 13.957025 12.179306 11.879621 5.838734 3.489486 40 H 12.512881 11.286695 10.589101 4.860447 3.493012 41 H 10.091024 8.812225 8.149548 2.474322 5.652045 42 H 3.932234 3.306803 2.067198 4.960441 12.152074 43 H 4.154951 2.790063 2.084565 5.113611 12.451425 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480340 2.538730 0.000000 14 C 4.060819 3.615596 1.517732 0.000000 15 C 4.681867 4.131576 2.686964 1.564593 0.000000 16 C 5.077826 5.052513 3.896772 2.591147 1.482954 17 C 5.836171 5.771501 4.998271 3.828771 2.454961 18 C 6.425323 5.926069 5.313560 4.369465 2.813818 19 C 5.884830 5.003790 4.510204 3.881146 2.424730 20 C 4.918037 3.924889 3.181537 2.682993 1.472789 21 C 5.489373 4.801842 2.599156 1.471908 1.581490 22 C 6.617942 6.182807 3.884370 2.622852 2.681230 23 C 8.507579 8.410314 6.087604 4.796175 4.887157 24 C 8.803450 8.386697 6.042104 4.837583 4.724322 25 C 10.204022 9.658345 7.322137 6.191092 5.954627 26 C 11.289096 10.874201 8.488297 7.335770 7.193644 27 C 12.581456 12.067351 9.695453 8.585978 8.361952 28 C 12.893217 12.179304 9.887178 8.853073 8.485702 29 C 11.962902 11.113518 8.911889 7.937471 7.471504 30 C 10.598375 9.810197 7.585630 6.568566 6.140771 31 C 14.290370 13.516419 11.247612 10.248096 9.841667 32 H 1.080138 3.134247 4.462507 4.878388 5.454777 33 H 3.148375 1.079563 2.878859 4.062259 4.430148 34 H 5.124407 5.452072 4.160407 2.760530 2.221778 35 H 7.493564 6.979378 6.341506 5.358492 3.797322 36 H 5.965626 4.905604 2.759030 2.181998 2.211435 37 H 9.279673 9.333729 7.032236 5.738102 5.863477 38 H 11.218060 10.984459 8.576494 7.390485 7.388047 39 H 13.433166 13.002951 10.602689 9.479154 9.311323 40 H 12.390456 11.395972 9.304448 8.417430 7.853843 41 H 9.922478 9.004649 6.886820 5.943942 5.411278 42 H 4.143977 2.666197 1.086726 2.175073 2.895056 43 H 3.901598 3.177462 1.093325 2.121514 3.554842 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373265 1.346594 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640447 3.725277 4.037620 3.619197 2.644905 22 C 3.104454 4.126666 4.620523 4.559284 3.864346 23 C 4.749744 5.577246 6.283819 6.593589 6.128675 24 C 4.828595 5.531260 5.926155 6.116874 5.737501 25 C 6.068876 6.585852 6.784479 7.001839 6.783402 26 C 7.182622 7.699590 8.008430 8.321911 8.109900 27 C 8.373264 8.778687 8.951009 9.268121 9.157074 28 C 8.609017 8.897303 8.840857 9.080459 9.074375 29 C 7.713232 7.962023 7.756746 7.894252 7.917188 30 C 6.403842 6.757118 6.652747 6.765719 6.685270 31 C 9.966974 10.179403 10.037158 10.281420 10.348252 32 H 5.613292 6.302896 7.021140 6.631345 5.766168 33 H 5.521164 6.145567 6.051198 4.955969 3.929522 34 H 1.082010 2.111356 3.399436 3.843461 3.429401 35 H 3.304121 2.190796 1.088143 2.158567 3.326616 36 H 3.480132 4.377461 4.349907 3.676548 2.713126 37 H 5.576307 6.348197 7.142781 7.558689 7.137742 38 H 7.278256 7.885795 8.377448 8.742605 8.450973 39 H 9.257431 9.672528 9.916279 10.283633 10.164961 40 H 8.175758 8.322837 7.930981 7.993888 8.109362 41 H 5.812444 6.128265 5.869720 5.857750 5.795248 42 H 4.299120 5.240869 5.257935 4.248729 2.947534 43 H 4.684618 5.885944 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540543 1.475791 0.000000 26 C 6.092761 4.721748 3.032154 2.508935 1.400089 27 C 7.277185 5.973753 4.413338 3.780067 2.421860 28 C 7.448059 6.309130 5.212715 4.271647 2.796002 29 C 6.485980 5.518660 4.950504 3.764364 2.421356 30 C 5.126642 4.133743 3.767914 2.485200 1.399609 31 C 8.826253 7.727456 6.624513 5.707399 4.231768 32 H 6.316489 7.332824 9.050960 9.468569 10.898729 33 H 5.016042 6.466412 8.799967 8.614025 9.790197 34 H 2.971213 3.096389 4.332384 4.714737 6.047602 35 H 4.850379 5.234636 6.645097 6.196224 6.860666 36 H 1.085227 2.126334 4.476437 3.904947 4.939085 37 H 4.931833 3.482611 1.080050 2.210053 2.943451 38 H 6.288685 4.841547 2.741224 2.737985 2.161548 39 H 8.219746 6.866715 5.076362 4.654756 3.404988 40 H 6.946436 6.154463 5.889951 4.632262 3.404487 41 H 4.473645 3.736778 4.030952 2.675084 2.145756 42 H 2.759264 4.155369 6.491051 6.216746 7.364364 43 H 3.070919 4.102887 6.084187 6.130030 7.410174 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411825 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925191 13.244530 13.626108 12.746483 11.371695 33 H 11.060854 12.184978 12.180626 11.044744 9.796979 34 H 7.017596 8.281320 8.690338 7.937543 6.609327 35 H 8.038134 8.858611 8.655679 7.581621 6.610419 36 H 6.244459 7.311365 7.309768 6.235531 4.948755 37 H 2.926237 4.256595 5.285914 5.303288 4.303238 38 H 1.084525 2.131928 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155561 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609036 9.727012 9.768417 8.695802 7.430432 43 H 8.481497 9.702610 9.978575 9.090956 7.778195 31 32 33 34 35 31 C 0.000000 32 H 15.036660 0.000000 33 H 13.469528 4.163366 0.000000 34 H 10.079655 5.524279 6.068521 0.000000 35 H 9.762527 8.060190 7.049502 4.189894 0.000000 36 H 8.627196 6.889818 4.887915 3.980461 5.092404 37 H 6.626448 9.743837 9.777972 5.032205 7.444321 38 H 4.584407 11.783616 11.266200 6.952999 8.479372 39 H 2.673773 14.058538 13.157758 9.085220 9.811519 40 H 2.675435 13.216643 11.232013 8.522249 7.679777 41 H 4.599264 10.741109 8.923784 6.170441 5.859599 42 H 11.075194 5.193275 2.573656 4.776635 6.230776 43 H 11.339747 4.807806 3.535409 4.763005 7.301809 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585223 2.284102 0.000000 39 H 8.302924 4.712426 2.456400 0.000000 40 H 6.564851 6.320957 4.954605 4.299222 0.000000 41 H 4.165119 4.771868 4.293353 4.954500 2.479074 42 H 2.498140 7.499388 8.825825 10.684670 8.971270 43 H 3.209677 6.966417 8.491407 10.557134 9.544194 41 42 43 41 H 0.000000 42 H 6.631350 0.000000 43 H 7.174263 1.778603 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): 0.3240882 0.0641936 0.0618321 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 2862.2138920807 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 = 2862.1797998588 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000019 -0.000014 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2463 1743. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1651. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2818 1256. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001287 -0.000000080 0.000000028 2 9 -0.000000268 -0.000001780 -0.000000003 3 9 -0.000001066 0.000000730 -0.000000022 4 8 0.000001008 0.000000253 0.000000134 5 1 0.000001010 0.000000570 -0.000000009 6 7 0.000000134 0.000001201 0.000000234 7 7 0.000000549 0.000000941 0.000000194 8 7 0.000000201 0.000001173 -0.000000247 9 7 0.000000175 0.000000036 0.000000031 10 7 -0.000000811 -0.000001061 -0.000000014 11 6 0.000000655 0.000001306 -0.000000205 12 6 -0.000000231 0.000001714 -0.000000232 13 6 0.000000329 0.000001336 0.000000053 14 6 0.000000404 0.000000534 0.000000116 15 6 -0.000000556 0.000000125 0.000000216 16 6 0.000000180 -0.000000793 0.000000089 17 6 -0.000000429 -0.000001150 -0.000000081 18 6 -0.000001307 -0.000000912 -0.000000094 19 6 -0.000001361 -0.000000659 -0.000000036 20 6 -0.000000886 0.000000302 -0.000000248 21 6 -0.000000040 0.000000609 -0.000000197 22 6 0.000000230 -0.000000006 -0.000000035 23 6 0.000000935 -0.000000577 0.000000276 24 6 0.000000478 -0.000000389 -0.000000001 25 6 0.000000171 -0.000000598 0.000000005 26 6 0.000000597 -0.000000799 0.000000169 27 6 0.000000375 -0.000001219 -0.000000095 28 6 -0.000000343 -0.000000710 0.000000097 29 6 -0.000000656 -0.000000435 -0.000000299 30 6 -0.000000498 -0.000000161 0.000000005 31 6 -0.000000626 -0.000000823 -0.000000004 32 1 0.000000940 0.000000838 0.000000151 33 1 -0.000000710 0.000001686 -0.000000121 34 1 0.000000537 -0.000000619 0.000000093 35 1 -0.000001525 -0.000001416 -0.000000089 36 1 -0.000000361 0.000000712 -0.000000047 37 1 0.000001527 -0.000000736 0.000000104 38 1 0.000001198 -0.000000731 0.000000123 39 1 0.000000729 -0.000001066 0.000000082 40 1 -0.000001314 -0.000000438 -0.000000099 41 1 -0.000000881 -0.000000220 0.000000017 42 1 -0.000000320 0.000001555 -0.000000093 43 1 0.000000540 0.000001757 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001780 RMS 0.000000708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000068 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= 1.68D-11 DEPred=-3.09D-11 R=-5.45D-01 Trust test=-5.45D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-7.77541196D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487824D-03 Quartic linear search produced a step of -0.69645. 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 3.29373 -0.00000 -0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 -0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 -0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 -0.00000 0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 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2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 -0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 -0.00000 -0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 -0.00000 0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 -0.00000 -0.00000 -0.00000 2.12359 A12 1.92772 -0.00000 -0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 -0.00000 0.00000 2.21125 A14 2.14420 0.00000 -0.00000 0.00000 -0.00000 2.14420 A15 1.92756 -0.00000 -0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 -0.00000 -0.00000 -0.00000 -0.00000 1.88721 A17 1.90440 0.00000 0.00000 0.00000 0.00000 1.90440 A18 1.95828 0.00000 0.00000 -0.00000 0.00000 1.95828 A19 1.87749 -0.00000 -0.00000 0.00000 0.00000 1.87749 A20 1.90840 -0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 -0.00000 -0.00000 0.00000 -0.00000 1.97400 A22 2.01216 -0.00000 -0.00000 -0.00000 -0.00000 2.01216 A23 2.00480 0.00000 0.00000 -0.00000 0.00000 2.00480 A24 2.11732 0.00000 -0.00000 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-0.00000 -0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.432345D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675956 5.266859 7.282235 2 9 0 -1.112112 8.030612 3.892229 3 9 0 3.895921 9.709999 3.958758 4 8 0 3.114755 5.646230 4.846706 5 1 0 3.306546 5.419898 3.914987 6 7 0 5.274098 7.430743 0.934990 7 7 0 4.410504 6.014521 2.459426 8 7 0 4.980441 7.078954 3.073784 9 7 0 2.050522 7.512675 8.466842 10 7 0 -0.484164 9.387382 15.401909 11 6 0 4.610242 6.276181 1.179764 12 6 0 5.484038 7.909619 2.148426 13 6 0 4.949458 7.185151 4.522140 14 6 0 3.544683 6.939807 5.041683 15 6 0 2.434315 8.036708 4.932848 16 6 0 1.071791 7.565201 4.585917 17 6 0 0.122047 8.444057 4.215690 18 6 0 0.362443 9.864348 4.399315 19 6 0 1.650028 10.255203 4.347620 20 6 0 2.671528 9.404773 4.441689 21 6 0 3.085501 7.562557 6.293820 22 6 0 2.306312 6.890291 7.353249 23 6 0 1.026395 5.483212 8.854801 24 6 0 1.324881 6.728194 9.334690 25 6 0 0.937753 7.281967 10.646721 26 6 0 0.400392 6.469926 11.652742 27 6 0 0.030964 7.006650 12.875473 28 6 0 0.201116 8.375252 13.112429 29 6 0 0.743923 9.195427 12.117796 30 6 0 1.108011 8.648376 10.897406 31 6 0 -0.177914 8.935553 14.378851 32 1 0 4.264345 5.609170 0.403781 33 1 0 5.980231 8.834826 2.399900 34 1 0 0.846365 6.508841 4.649419 35 1 0 -0.458757 10.489138 4.744746 36 1 0 3.720707 8.340013 6.705880 37 1 0 0.459374 4.694680 9.327253 38 1 0 0.277580 5.404646 11.490597 39 1 0 -0.383047 6.371215 13.650046 40 1 0 0.876393 10.255200 12.304022 41 1 0 1.529306 9.276665 10.121825 42 1 0 5.323221 8.167804 4.797216 43 1 0 5.598907 6.417473 4.951378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186888 0.000000 3 F 5.976223 5.282534 0.000000 4 O 2.854097 4.945980 4.232363 0.000000 5 H 3.744409 5.132337 4.330618 0.977809 0.000000 6 N 7.610292 7.063200 4.029585 4.811317 4.098188 7 N 5.594304 6.051185 4.021113 2.741115 1.921187 8 N 5.649281 6.220507 2.980228 2.945630 2.502402 9 N 2.566571 5.585481 5.343833 4.209703 5.164949 10 N 9.358095 11.606373 12.257036 11.762685 12.730271 11 C 6.846088 6.571213 4.474837 4.009961 3.148697 12 C 6.916767 6.823832 3.006790 4.244660 3.749789 13 C 4.691885 6.152579 2.793242 2.416558 2.486747 14 C 3.363178 4.919029 2.995006 1.377024 1.906902 15 C 3.710363 3.695953 2.425912 2.486927 2.940157 16 C 3.594096 2.338214 3.601277 2.814989 3.169637 17 C 4.681125 1.341161 3.988828 4.145157 4.401931 18 C 5.583320 2.407081 3.564180 5.056472 5.353079 19 C 5.787592 3.575697 2.343607 4.861805 5.129464 20 C 5.116855 4.062777 1.351119 3.806197 4.069385 21 C 2.869497 4.858670 3.274263 2.401521 3.209158 22 C 1.742964 4.996460 4.690435 2.912735 3.870939 23 C 1.715139 5.974076 7.076096 4.522460 5.441034 24 C 2.543879 6.103738 6.663486 4.951393 5.917078 25 C 3.990660 7.098280 7.705513 6.407429 7.375277 26 C 4.709115 8.059093 9.050646 7.373491 8.331935 27 C 6.084175 9.113385 10.087308 8.707560 9.671480 28 C 6.769669 9.319626 9.961065 9.179272 10.147450 29 C 6.299602 8.512439 8.761836 8.431275 9.386572 30 C 4.982638 7.374489 7.552769 7.046338 8.000675 31 C 8.201104 10.566972 11.214912 10.607691 11.575567 32 H 7.357313 6.851200 5.439706 4.589391 3.644416 33 H 7.422558 7.292129 2.745964 4.936087 4.594107 34 H 3.026956 2.593214 4.474843 2.434875 2.788849 35 H 6.186118 2.682910 4.493112 6.019481 6.368925 36 H 3.735970 5.600759 3.074775 3.328689 4.060503 37 H 2.447358 6.567914 8.110735 5.294507 6.158324 38 H 4.436750 8.158562 9.399843 7.228362 8.158721 39 H 6.782928 9.924723 11.107570 9.500475 10.454160 40 H 7.123285 8.925312 8.891469 9.047897 9.983070 41 H 4.915620 6.880233 6.616044 6.597014 7.520510 42 H 5.281416 6.500103 2.262424 3.352329 3.520838 43 H 4.705991 6.982965 3.837471 2.603225 2.706323 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193105 6.625936 6.152854 0.000000 10 N 15.693240 14.242255 13.681134 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821931 15.424071 12 C 1.321297 2.200134 1.341604 7.202012 14.610203 13 C 3.610174 2.432207 1.452574 4.906300 12.358942 14 C 4.482948 2.876430 2.439957 3.780531 11.382290 15 C 4.941097 3.756645 3.294871 3.593191 10.951853 16 C 5.568369 4.251303 4.219067 4.002781 11.078223 17 C 6.191400 5.232397 5.174114 4.760124 11.242280 18 C 6.484469 5.913640 5.553500 4.992469 11.045421 19 C 5.723417 5.400823 4.775234 4.964861 11.291820 20 C 4.792400 4.295021 3.551292 4.490829 11.405487 21 C 5.790025 4.342191 3.767399 2.407426 9.951372 22 C 7.091819 5.398527 5.049790 1.301108 8.877114 23 C 9.195611 7.255019 7.183385 2.306094 7.771034 24 C 9.308322 7.569653 7.258450 1.376635 6.866956 25 C 10.636905 8.983218 8.586845 2.458322 5.391330 26 C 11.812976 10.040192 9.744039 3.736337 4.832209 27 C 13.047814 11.342783 10.980695 4.875520 3.509434 28 C 13.225629 11.695233 11.193602 5.074033 2.595330 29 C 12.193923 10.809537 10.208903 4.227093 3.511473 30 C 10.866861 9.436269 8.869491 2.843551 4.834428 31 C 14.585140 13.101859 12.564240 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575389 16.179217 33 H 2.148496 3.228266 2.129973 7.348366 14.530863 34 H 5.852496 4.212305 4.460745 4.126790 11.210368 35 H 7.532174 6.996756 6.633728 5.386076 10.713993 36 H 6.045078 4.890409 4.045901 2.564176 9.715907 37 H 10.054735 8.032463 8.076552 3.348605 7.733897 38 H 11.852895 9.950631 9.785855 4.090257 5.633898 39 H 13.957025 12.179299 11.879613 5.838732 3.489486 40 H 12.512884 11.286690 10.589100 4.860449 3.493012 41 H 10.091028 8.812221 8.149549 2.474327 5.652045 42 H 3.932234 3.306802 2.067198 4.960435 12.152062 43 H 4.154948 2.790070 2.084566 5.113609 12.451415 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060817 3.615600 1.517732 0.000000 15 C 4.681854 4.131582 2.686964 1.564595 0.000000 16 C 5.077804 5.052515 3.896769 2.591146 1.482953 17 C 5.836132 5.771495 4.998265 3.828770 2.454961 18 C 6.425282 5.926061 5.313557 4.369466 2.813819 19 C 5.884793 5.003783 4.510201 3.881146 2.424730 20 C 4.918013 3.924888 3.181534 2.682993 1.472790 21 C 5.489368 4.801845 2.599157 1.471908 1.581489 22 C 6.617941 6.182811 3.884371 2.622852 2.681230 23 C 8.507582 8.410320 6.087608 4.796177 4.887156 24 C 8.803450 8.386700 6.042102 4.837583 4.724327 25 C 10.204021 9.658346 7.322133 6.191091 5.954634 26 C 11.289095 10.874199 8.488288 7.335766 7.193652 27 C 12.581454 12.067348 9.695443 8.585974 8.361961 28 C 12.893215 12.179303 9.887171 8.853072 8.485713 29 C 11.962900 11.113520 8.911887 7.937472 7.471515 30 C 10.598373 9.810200 7.585629 6.568567 6.140779 31 C 14.290368 13.516417 11.247605 10.248095 9.841679 32 H 1.080138 3.134247 4.462508 4.878385 5.454759 33 H 3.148375 1.079562 2.878858 4.062267 4.430163 34 H 5.124394 5.452078 4.160405 2.760530 2.221777 35 H 7.493521 6.979370 6.341504 5.358494 3.797323 36 H 5.965621 4.905604 2.759031 2.181997 2.211434 37 H 9.279679 9.333736 7.032241 5.738104 5.863475 38 H 11.218058 10.984455 8.576481 7.390478 7.388053 39 H 13.433164 13.002947 10.602677 9.479149 9.311333 40 H 12.390454 11.395976 9.304448 8.417433 7.853854 41 H 9.922476 9.004655 6.886824 5.943946 5.411286 42 H 4.143976 2.666197 1.086726 2.175073 2.895059 43 H 3.901601 3.177457 1.093324 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640448 3.725282 4.037628 3.619201 2.644905 22 C 3.104460 4.126679 4.620537 4.559292 3.864348 23 C 4.749748 5.577257 6.283832 6.593595 6.128675 24 C 4.828610 5.531289 5.926186 6.116893 5.737508 25 C 6.068898 6.585893 6.784523 7.001867 6.783414 26 C 7.182647 7.699637 8.008480 8.321943 8.109913 27 C 8.373293 8.778740 8.951065 9.268157 9.157089 28 C 8.609045 8.897356 8.840915 9.080497 9.074391 29 C 7.713257 7.962070 7.756799 7.894288 7.917204 30 C 6.403864 6.757159 6.652792 6.765750 6.685283 31 C 9.967005 10.179459 10.037220 10.281462 10.348270 32 H 5.613263 6.302847 7.021088 6.631300 5.766140 33 H 5.521178 6.145577 6.051208 4.955980 3.929536 34 H 1.082010 2.111355 3.399436 3.843460 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480134 4.377468 4.349917 3.676555 2.713126 37 H 5.576308 6.348204 7.142789 7.558692 7.137740 38 H 7.278281 7.885840 8.377495 8.742633 8.450983 39 H 9.257461 9.672583 9.916338 10.283671 10.164976 40 H 8.175782 8.322883 7.931034 7.993925 8.109378 41 H 5.812461 6.128299 5.869758 5.857778 5.795260 42 H 4.299120 5.240869 5.257937 4.248731 2.947536 43 H 4.684615 5.885939 6.293352 5.539525 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032155 2.508934 1.400089 27 C 7.277183 5.973752 4.413338 3.780067 2.421859 28 C 7.448059 6.309130 5.212713 4.271646 2.796002 29 C 6.485981 5.518661 4.950502 3.764364 2.421356 30 C 5.126644 4.133744 3.767912 2.485200 1.399609 31 C 8.826253 7.727455 6.624511 5.707398 4.231768 32 H 6.316482 7.332821 9.050962 9.468568 10.898728 33 H 5.016048 6.466418 8.799975 8.614029 9.790199 34 H 2.971212 3.096392 4.332385 4.714749 6.047619 35 H 4.850389 5.234653 6.645113 6.196262 6.860721 36 H 1.085227 2.126334 4.476437 3.904944 4.939081 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288680 4.841544 2.741226 2.737983 2.161548 39 H 8.219744 6.866713 5.076362 4.654756 3.404988 40 H 6.946439 6.154465 5.889949 4.632262 3.404487 41 H 4.473649 3.736781 4.030950 2.675085 2.145756 42 H 2.759264 4.155369 6.491051 6.216741 7.364356 43 H 3.070924 4.102892 6.084194 6.130030 7.410171 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786153 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925190 13.244529 13.626106 12.746480 11.371692 33 H 11.060852 12.184976 12.180626 11.044748 9.796985 34 H 7.017616 8.281343 8.690361 7.937562 6.609343 35 H 8.038198 8.858683 8.655753 7.581688 6.610476 36 H 6.244451 7.311357 7.309763 6.235529 4.948754 37 H 2.926239 4.256595 5.285912 5.303284 4.303234 38 H 1.084525 2.131928 3.385364 3.870513 3.400482 39 H 2.147729 1.084041 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609024 9.726999 9.768407 8.695797 7.430429 43 H 8.481486 9.702598 9.978567 9.090954 7.778196 31 32 33 34 35 31 C 0.000000 32 H 15.036658 0.000000 33 H 13.469528 4.163366 0.000000 34 H 10.079679 5.524259 6.068536 0.000000 35 H 9.762607 8.060134 7.049512 4.189892 0.000000 36 H 8.627190 6.889811 4.887919 3.980461 5.092417 37 H 6.626446 9.743841 9.777980 5.032203 7.444332 38 H 4.584407 11.783616 11.266194 6.953019 8.479432 39 H 2.673774 14.058538 13.157753 9.085245 9.811595 40 H 2.675435 13.216639 11.232019 8.522268 7.679844 41 H 4.599264 10.741105 8.923793 6.170453 5.859648 42 H 11.075183 5.193274 2.573655 4.776636 6.230780 43 H 11.339738 4.807811 3.535399 4.763002 7.301811 36 37 38 39 40 36 H 0.000000 37 H 5.549446 0.000000 38 H 6.585212 2.284110 0.000000 39 H 8.302916 4.712428 2.456400 0.000000 40 H 6.564851 6.320953 4.954605 4.299222 0.000000 41 H 4.165122 4.771864 4.293353 4.954500 2.479074 42 H 2.498140 7.499390 8.825808 10.684654 8.971268 43 H 3.209684 6.966427 8.491391 10.557118 9.544196 41 42 43 41 H 0.000000 42 H 6.631352 0.000000 43 H 7.174271 1.778603 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): 0.3240880 0.0641935 0.0618321 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 2862.2136838777 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 = 2862.1795916499 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000002 0.000004 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000017 0.000010 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2629 645. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3194. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2285 1520. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001209 -0.000000269 0.000000112 2 9 -0.000000231 -0.000001798 0.000000026 3 9 -0.000001096 0.000000750 -0.000000148 4 8 0.000000878 0.000000482 0.000000040 5 1 0.000001154 0.000000449 0.000000069 6 7 0.000000021 0.000001357 -0.000000101 7 7 0.000000814 0.000000997 0.000000051 8 7 0.000000248 0.000001217 -0.000000043 9 7 -0.000000025 0.000000038 -0.000000022 10 7 -0.000000809 -0.000001053 -0.000000063 11 6 0.000000584 0.000001033 0.000000041 12 6 -0.000000289 0.000001563 0.000000016 13 6 0.000000135 0.000001357 -0.000000003 14 6 0.000000316 0.000000647 0.000000005 15 6 -0.000000179 0.000000009 -0.000000043 16 6 -0.000000047 -0.000000651 0.000000025 17 6 -0.000000522 -0.000001047 0.000000009 18 6 -0.000001173 -0.000001045 -0.000000075 19 6 -0.000001497 -0.000000389 -0.000000061 20 6 -0.000000941 0.000000232 -0.000000037 21 6 0.000000065 0.000000425 0.000000024 22 6 0.000000316 0.000000114 0.000000038 23 6 0.000001126 -0.000000537 0.000000121 24 6 0.000000479 -0.000000325 0.000000014 25 6 0.000000205 -0.000000496 0.000000031 26 6 0.000000551 -0.000000733 0.000000045 27 6 0.000000353 -0.000000930 0.000000016 28 6 -0.000000320 -0.000000778 -0.000000031 29 6 -0.000000725 -0.000000507 -0.000000073 30 6 -0.000000419 -0.000000388 -0.000000015 31 6 -0.000000642 -0.000000866 0.000000076 32 1 0.000000944 0.000000841 0.000000047 33 1 -0.000000684 0.000001793 -0.000000102 34 1 0.000000541 -0.000000780 0.000000016 35 1 -0.000001490 -0.000001439 -0.000000091 36 1 -0.000000369 0.000000780 -0.000000040 37 1 0.000001530 -0.000000785 0.000000129 38 1 0.000001144 -0.000000781 0.000000096 39 1 0.000000671 -0.000001055 0.000000070 40 1 -0.000001271 -0.000000451 -0.000000075 41 1 -0.000000809 -0.000000209 -0.000000041 42 1 -0.000000294 0.000001535 -0.000000083 43 1 0.000000548 0.000001693 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001798 RMS 0.000000699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000039 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= 7.73D-12 DEPred=-2.43D-11 R=-3.18D-01 Trust test=-3.18D-01 RLast= 9.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-3.80613698D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487812D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29373 R2 3.24114 0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 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2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 -0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 -0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 -0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 -0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86620 -0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 -0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 -0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A11 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 -0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 -0.00000 0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90440 0.00000 0.00000 -0.00000 -0.00000 1.90440 A18 1.95828 0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 -0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 0.00000 0.00000 0.00000 0.00000 1.97400 A22 2.01216 -0.00000 0.00000 0.00000 0.00000 2.01216 A23 2.00480 -0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11732 0.00000 0.00000 0.00000 0.00000 2.11732 A25 2.10779 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.309395D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675983 5.266849 7.282242 2 9 0 -1.112118 8.030614 3.892257 3 9 0 3.895914 9.710002 3.958752 4 8 0 3.114758 5.646232 4.846703 5 1 0 3.306556 5.419896 3.914986 6 7 0 5.274086 7.430742 0.934982 7 7 0 4.410512 6.014514 2.459425 8 7 0 4.980441 7.078954 3.073778 9 7 0 2.050523 7.512675 8.466840 10 7 0 -0.484182 9.387390 15.401897 11 6 0 4.610242 6.276174 1.179761 12 6 0 5.484026 7.909622 2.148417 13 6 0 4.949459 7.185154 4.522134 14 6 0 3.544686 6.939808 5.041680 15 6 0 2.434316 8.036709 4.932850 16 6 0 1.071791 7.565201 4.585927 17 6 0 0.122043 8.444059 4.215711 18 6 0 0.362440 9.864349 4.399337 19 6 0 1.650025 10.255205 4.347633 20 6 0 2.671525 9.404775 4.441692 21 6 0 3.085508 7.562556 6.293820 22 6 0 2.306322 6.890289 7.353249 23 6 0 1.026418 5.483203 8.854806 24 6 0 1.324889 6.728190 9.334690 25 6 0 0.937755 7.281966 10.646718 26 6 0 0.400369 6.469931 11.652731 27 6 0 0.030936 7.006657 12.875459 28 6 0 0.201107 8.375256 13.112421 29 6 0 0.743937 9.195425 12.117796 30 6 0 1.108029 8.648372 10.897409 31 6 0 -0.177928 8.935559 14.378841 32 1 0 4.264348 5.609158 0.403781 33 1 0 5.980212 8.834834 2.399887 34 1 0 0.846366 6.508841 4.649427 35 1 0 -0.458758 10.489138 4.744774 36 1 0 3.720715 8.340012 6.705878 37 1 0 0.459405 4.694666 9.327261 38 1 0 0.277541 5.404653 11.490582 39 1 0 -0.383093 6.371226 13.650026 40 1 0 0.876421 10.255196 12.304026 41 1 0 1.529342 9.276656 10.121834 42 1 0 5.323221 8.167809 4.797207 43 1 0 5.598910 6.417478 4.951372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186897 0.000000 3 F 5.976227 5.282533 0.000000 4 O 2.854095 4.945981 4.232363 0.000000 5 H 3.744410 5.132353 4.330620 0.977809 0.000000 6 N 7.610288 7.063209 4.029587 4.811313 4.098183 7 N 5.594303 6.051208 4.021122 2.741114 1.921185 8 N 5.649277 6.220518 2.980233 2.945628 2.502398 9 N 2.566571 5.585460 5.343835 4.209703 5.164951 10 N 9.358096 11.606333 12.257034 11.762685 12.730272 11 C 6.846086 6.571233 4.474844 4.009958 3.148693 12 C 6.916762 6.823836 3.006789 4.244657 3.749784 13 C 4.691880 6.152582 2.793245 2.416558 2.486744 14 C 3.363177 4.919030 2.995007 1.377024 1.906903 15 C 3.710368 3.695953 2.425912 2.486927 2.940163 16 C 3.594104 2.338214 3.601277 2.814989 3.169649 17 C 4.681133 1.341161 3.988828 4.145158 4.401945 18 C 5.583327 2.407081 3.564180 5.056472 5.353091 19 C 5.787599 3.575697 2.343607 4.861805 5.129473 20 C 5.116860 4.062777 1.351119 3.806197 4.069391 21 C 2.869497 4.858668 3.274267 2.401521 3.209159 22 C 1.742964 4.996453 4.690437 2.912735 3.870940 23 C 1.715138 5.974071 7.076099 4.522459 5.441034 24 C 2.543880 6.103719 6.663488 4.951393 5.917079 25 C 3.990660 7.098252 7.705514 6.407429 7.375278 26 C 4.709116 8.059051 9.050647 7.373494 8.331938 27 C 6.084175 9.113341 10.087309 8.707563 9.671482 28 C 6.769671 9.319590 9.961064 9.179272 10.147452 29 C 6.299603 8.512416 8.761835 8.431273 9.386572 30 C 4.982640 7.374471 7.552769 7.046336 8.000675 31 C 8.201106 10.566933 11.214910 10.607692 11.575568 32 H 7.357312 6.851227 5.439714 4.589389 3.644414 33 H 7.422553 7.292125 2.745956 4.936083 4.594101 34 H 3.026966 2.593214 4.474842 2.434875 2.788860 35 H 6.186127 2.682910 4.493112 6.019481 6.368937 36 H 3.735968 5.600756 3.074779 3.328689 4.060503 37 H 2.447357 6.567914 8.110738 5.294504 6.158323 38 H 4.436750 8.158514 9.399846 7.228367 8.158726 39 H 6.782928 9.924671 11.107570 9.500478 10.454164 40 H 7.123287 8.925296 8.891466 9.047894 9.983069 41 H 4.915622 6.880229 6.616043 6.597010 7.520508 42 H 5.281412 6.500104 2.262426 3.352329 3.520835 43 H 4.705981 6.982967 3.837474 2.603226 2.706317 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193104 6.625939 6.152856 0.000000 10 N 15.693239 14.242258 13.681136 7.618025 0.000000 11 C 1.354117 1.321324 2.090169 7.821932 15.424072 12 C 1.321297 2.200134 1.341604 7.202011 14.610203 13 C 3.610174 2.432207 1.452574 4.906302 12.358946 14 C 4.482946 2.876433 2.439957 3.780531 11.382290 15 C 4.941097 3.756655 3.294874 3.593186 10.951845 16 C 5.568372 4.251318 4.219073 4.002769 11.078205 17 C 6.191408 5.232418 5.174123 4.760106 11.242249 18 C 6.484478 5.913660 5.553509 4.992452 11.045388 19 C 5.723425 5.400841 4.775243 4.964849 11.291798 20 C 4.792405 4.295035 3.551299 4.490823 11.405476 21 C 5.790025 4.342194 3.767400 2.407426 9.951371 22 C 7.091817 5.398529 5.049790 1.301108 8.877114 23 C 9.195608 7.255018 7.183383 2.306093 7.771036 24 C 9.308320 7.569655 7.258450 1.376635 6.866957 25 C 10.636903 8.983220 8.586846 2.458322 5.391331 26 C 11.812977 10.040196 9.744044 3.736339 4.832209 27 C 13.047815 11.342787 10.980700 4.875522 3.509434 28 C 13.225628 11.695235 11.193604 5.074033 2.595330 29 C 12.193920 10.809538 10.208902 4.227091 3.511473 30 C 10.866858 9.436269 8.869489 2.843549 4.834429 31 C 14.585139 13.101862 12.564243 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575390 16.179217 33 H 2.148496 3.228267 2.129973 7.348365 14.530863 34 H 5.852496 4.212316 4.460748 4.126780 11.210353 35 H 7.532184 6.996776 6.633737 5.386056 10.713952 36 H 6.045079 4.890412 4.045902 2.564179 9.715910 37 H 10.054730 8.032460 8.076548 3.348605 7.733901 38 H 11.852898 9.950637 9.785864 4.090261 5.633898 39 H 13.957027 12.179304 11.879621 5.838734 3.489487 40 H 12.512880 11.286689 10.589096 4.860446 3.493012 41 H 10.091023 8.812220 8.149544 2.474321 5.652045 42 H 3.932234 3.306802 2.067198 4.960439 12.152068 43 H 4.154950 2.790067 2.084566 5.113611 12.451420 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480340 2.538729 0.000000 14 C 4.060818 3.615598 1.517732 0.000000 15 C 4.681860 4.131579 2.686964 1.564594 0.000000 16 C 5.077815 5.052514 3.896770 2.591146 1.482954 17 C 5.836150 5.771498 4.998268 3.828770 2.454961 18 C 6.425301 5.926064 5.313559 4.369466 2.813819 19 C 5.884810 5.003786 4.510203 3.881146 2.424731 20 C 4.918024 3.924889 3.181536 2.682993 1.472789 21 C 5.489370 4.801844 2.599156 1.471908 1.581489 22 C 6.617941 6.182809 3.884371 2.622852 2.681230 23 C 8.507580 8.410317 6.087605 4.796176 4.887157 24 C 8.803450 8.386698 6.042103 4.837583 4.724324 25 C 10.204021 9.658346 7.322136 6.191091 5.954629 26 C 11.289096 10.874202 8.488297 7.335769 7.193645 27 C 12.581455 12.067351 9.695451 8.585977 8.361954 28 C 12.893215 12.179303 9.887175 8.853073 8.485706 29 C 11.962899 11.113517 8.911885 7.937470 7.471509 30 C 10.598372 9.810196 7.585626 6.568565 6.140776 31 C 14.290368 13.516418 11.247609 10.248095 9.841672 32 H 1.080138 3.134247 4.462507 4.878386 5.454768 33 H 3.148375 1.079563 2.878859 4.062263 4.430156 34 H 5.124401 5.452076 4.160406 2.760530 2.221778 35 H 7.493540 6.979374 6.341506 5.358494 3.797323 36 H 5.965623 4.905604 2.759030 2.181998 2.211435 37 H 9.279675 9.333732 7.032237 5.738103 5.863477 38 H 11.218060 10.984461 8.576495 7.390485 7.388047 39 H 13.433166 13.002952 10.602688 9.479154 9.311325 40 H 12.390452 11.395970 9.304442 8.417429 7.853850 41 H 9.922475 9.004648 6.886815 5.943941 5.411284 42 H 4.143976 2.666197 1.086726 2.175073 2.895058 43 H 3.901600 3.177460 1.093325 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640447 3.725280 4.037625 3.619201 2.644906 22 C 3.104456 4.126673 4.620532 4.559289 3.864347 23 C 4.749747 5.577254 6.283829 6.593595 6.128676 24 C 4.828601 5.531274 5.926171 6.116885 5.737504 25 C 6.068885 6.585871 6.784501 7.001853 6.783407 26 C 7.182628 7.699605 8.008449 8.321923 8.109904 27 C 8.373272 8.778706 8.951031 9.268135 9.157079 28 C 8.609029 8.897328 8.840886 9.080478 9.074382 29 C 7.713246 7.962051 7.756779 7.894274 7.917196 30 C 6.403856 6.757145 6.652777 6.765739 6.685278 31 C 9.966988 10.179429 10.037189 10.281440 10.348260 32 H 5.613277 6.302869 7.021111 6.631321 5.766153 33 H 5.521172 6.145573 6.051203 4.955975 3.929530 34 H 1.082010 2.111356 3.399436 3.843461 3.429401 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480133 4.377466 4.349914 3.676553 2.713127 37 H 5.576310 6.348205 7.142791 7.558694 7.137743 38 H 7.278259 7.885805 8.377461 8.742613 8.450975 39 H 9.257437 9.672544 9.916299 10.283646 10.164965 40 H 8.175774 8.322869 7.931018 7.993913 8.109371 41 H 5.812460 6.128295 5.869754 5.857774 5.795257 42 H 4.299121 5.240869 5.257937 4.248731 2.947536 43 H 4.684616 5.885941 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540543 1.475791 0.000000 26 C 6.092761 4.721748 3.032154 2.508935 1.400089 27 C 7.277185 5.973753 4.413338 3.780067 2.421860 28 C 7.448059 6.309130 5.212715 4.271647 2.796002 29 C 6.485979 5.518660 4.950505 3.764364 2.421356 30 C 5.126641 4.133743 3.767915 2.485200 1.399609 31 C 8.826252 7.727456 6.624513 5.707399 4.231769 32 H 6.316485 7.332822 9.050960 9.468568 10.898728 33 H 5.016045 6.466415 8.799970 8.614027 9.790199 34 H 2.971212 3.096389 4.332385 4.714741 6.047608 35 H 4.850387 5.234647 6.645110 6.196245 6.860695 36 H 1.085227 2.126334 4.476437 3.904946 4.939084 37 H 4.931833 3.482611 1.080050 2.210054 2.943451 38 H 6.288685 4.841548 2.741223 2.737985 2.161548 39 H 8.219747 6.866715 5.076361 4.654756 3.404989 40 H 6.946435 6.154462 5.889952 4.632262 3.404487 41 H 4.473643 3.736778 4.030953 2.675084 2.145756 42 H 2.759264 4.155369 6.491050 6.216744 7.364360 43 H 3.070921 4.102889 6.084188 6.130030 7.410173 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925190 13.244529 13.626106 12.746481 11.371693 33 H 11.060856 12.184979 12.180626 11.044744 9.796979 34 H 7.017599 8.281325 8.690347 7.937554 6.609337 35 H 8.038159 8.858641 8.655717 7.581664 6.610458 36 H 6.244458 7.311364 7.309766 6.235527 4.948752 37 H 2.926237 4.256595 5.285915 5.303289 4.303239 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155561 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609034 9.727009 9.768412 8.695796 7.430427 43 H 8.481497 9.702609 9.978572 9.090951 7.778191 31 32 33 34 35 31 C 0.000000 32 H 15.036658 0.000000 33 H 13.469528 4.163366 0.000000 34 H 10.079664 5.524269 6.068529 0.000000 35 H 9.762568 8.060159 7.049507 4.189893 0.000000 36 H 8.627193 6.889814 4.887917 3.980460 5.092413 37 H 6.626449 9.743838 9.777975 5.032206 7.444334 38 H 4.584407 11.783616 11.266203 6.952998 8.479389 39 H 2.673774 14.058537 13.157760 9.085223 9.811546 40 H 2.675435 13.216639 11.232011 8.522263 7.679826 41 H 4.599264 10.741106 8.923783 6.170453 5.859644 42 H 11.075188 5.193275 2.573656 4.776636 6.230779 43 H 11.339743 4.807809 3.535404 4.763002 7.301811 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585224 2.284100 0.000000 39 H 8.302924 4.712426 2.456400 0.000000 40 H 6.564846 6.320959 4.954605 4.299222 0.000000 41 H 4.165114 4.771870 4.293353 4.954500 2.479074 42 H 2.498140 7.499387 8.825825 10.684668 8.971262 43 H 3.209680 6.966419 8.491410 10.557134 9.544187 41 42 43 41 H 0.000000 42 H 6.631343 0.000000 43 H 7.174257 1.778603 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): 0.3240880 0.0641935 0.0618321 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 2862.2137462445 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 = 2862.1796540240 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000021 -0.000014 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2629 645. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1947 1826. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001224 -0.000000019 0.000000019 2 9 -0.000000347 -0.000001796 -0.000000037 3 9 -0.000001119 0.000000732 -0.000000028 4 8 0.000001012 0.000000254 0.000000100 5 1 0.000000990 0.000000560 0.000000035 6 7 0.000000096 0.000001162 0.000000300 7 7 0.000000513 0.000000864 0.000000136 8 7 0.000000288 0.000001288 -0.000000087 9 7 0.000000243 0.000000007 -0.000000025 10 7 -0.000000807 -0.000001071 -0.000000025 11 6 0.000000699 0.000001353 -0.000000291 12 6 -0.000000234 0.000001668 -0.000000382 13 6 0.000000270 0.000001336 0.000000111 14 6 0.000000367 0.000000629 0.000000096 15 6 -0.000000564 0.000000135 0.000000130 16 6 0.000000203 -0.000000735 0.000000088 17 6 -0.000000324 -0.000001236 -0.000000026 18 6 -0.000001340 -0.000000901 -0.000000137 19 6 -0.000001290 -0.000000537 -0.000000074 20 6 -0.000000861 0.000000150 -0.000000118 21 6 -0.000000087 0.000000589 -0.000000125 22 6 0.000000366 0.000000015 -0.000000074 23 6 0.000000916 -0.000000591 0.000000203 24 6 0.000000471 -0.000000403 0.000000094 25 6 0.000000171 -0.000000578 0.000000021 26 6 0.000000654 -0.000000788 0.000000155 27 6 0.000000416 -0.000001181 -0.000000035 28 6 -0.000000325 -0.000000748 0.000000027 29 6 -0.000000708 -0.000000426 -0.000000283 30 6 -0.000000555 -0.000000203 -0.000000008 31 6 -0.000000631 -0.000000809 0.000000042 32 1 0.000000940 0.000000840 0.000000169 33 1 -0.000000699 0.000001680 -0.000000085 34 1 0.000000540 -0.000000613 0.000000079 35 1 -0.000001538 -0.000001410 -0.000000074 36 1 -0.000000399 0.000000700 -0.000000069 37 1 0.000001495 -0.000000739 0.000000107 38 1 0.000001228 -0.000000745 0.000000143 39 1 0.000000774 -0.000001066 0.000000104 40 1 -0.000001358 -0.000000433 -0.000000104 41 1 -0.000000920 -0.000000202 -0.000000017 42 1 -0.000000323 0.000001533 -0.000000096 43 1 0.000000553 0.000001735 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001796 RMS 0.000000709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000492 RMS 0.000000101 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= -1.23D-11 DEPred=-1.31D-11 R= 9.38D-01 Trust test= 9.38D-01 RLast= 7.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-2.40048901D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487812D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55324 R5 1.84779 -0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 -0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 -0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95665 -0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 -0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 -0.00000 0.00000 -0.00000 -0.00000 2.80238 R24 2.78317 -0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 -0.00000 0.00000 -0.00001 -0.00001 2.98858 R26 2.54340 0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54469 0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 -0.00000 0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 -0.00000 0.00000 0.00000 0.00000 2.79109 R33 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 -0.00000 0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 0.00000 0.00000 0.00000 0.00000 2.64334 R44 2.71321 0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 0.00000 0.00000 0.00000 0.00000 1.55292 A2 1.86620 -0.00000 0.00000 -0.00000 -0.00000 1.86619 A3 1.79354 0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 -0.00000 0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 -0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12358 A12 1.92772 -0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 -0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 -0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90440 0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 -0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01216 0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11732 -0.00000 0.00000 -0.00000 -0.00000 2.11732 A25 2.10779 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A44 2.19223 -0.00000 0.00000 0.00000 0.00000 2.19223 A45 2.03031 0.00000 0.00000 -0.00000 -0.00000 2.03030 A46 2.13710 0.00000 0.00000 0.00000 0.00000 2.13710 A47 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A48 1.94176 -0.00000 0.00000 -0.00000 -0.00000 1.94176 A49 1.99250 -0.00000 0.00000 0.00000 0.00000 1.99250 A50 2.19631 -0.00000 0.00000 0.00000 0.00000 2.19632 A51 2.09429 0.00000 0.00000 -0.00000 -0.00000 2.09429 A52 1.93264 -0.00000 0.00000 -0.00000 -0.00000 1.93264 A53 2.10343 0.00000 0.00000 0.00000 0.00000 2.10343 A54 2.24705 0.00000 0.00000 -0.00000 -0.00000 2.24705 A55 1.99621 0.00000 0.00000 0.00000 0.00000 1.99622 A56 2.07704 0.00000 0.00000 0.00000 0.00000 2.07704 A57 2.20988 -0.00000 0.00000 -0.00000 -0.00000 2.20988 A58 2.11982 -0.00000 0.00000 -0.00000 -0.00000 2.11982 A59 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A60 2.07627 0.00000 0.00000 0.00000 0.00000 2.07627 A61 2.10805 0.00000 0.00000 -0.00000 -0.00000 2.10805 A62 2.10103 0.00000 0.00000 -0.00000 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3.13519 0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12397 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 0.00000 -0.00000 -0.00000 -0.01127 D101 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-8.019915D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675896 5.266882 7.282220 2 9 0 -1.112102 8.030600 3.892145 3 9 0 3.895926 9.709996 3.958762 4 8 0 3.114746 5.646232 4.846713 5 1 0 3.306534 5.419904 3.914993 6 7 0 5.274136 7.430738 0.935013 7 7 0 4.410500 6.014531 2.459439 8 7 0 4.980447 7.078954 3.073803 9 7 0 2.050504 7.512682 8.466844 10 7 0 -0.484098 9.387355 15.401951 11 6 0 4.610258 6.276188 1.179779 12 6 0 5.484067 7.909611 2.148452 13 6 0 4.949451 7.185152 4.522159 14 6 0 3.544672 6.939809 5.041690 15 6 0 2.434303 8.036710 4.932838 16 6 0 1.071787 7.565199 4.585885 17 6 0 0.122048 8.444051 4.215631 18 6 0 0.362438 9.864343 4.399250 19 6 0 1.650024 10.255198 4.347578 20 6 0 2.671524 9.404772 4.441672 21 6 0 3.085474 7.562566 6.293818 22 6 0 2.306278 6.890303 7.353244 23 6 0 1.026346 5.483232 8.854791 24 6 0 1.324857 6.728204 9.334689 25 6 0 0.937748 7.281970 10.646728 26 6 0 0.400423 6.469918 11.652761 27 6 0 0.031013 7.006634 12.875500 28 6 0 0.201147 8.375240 13.112453 29 6 0 0.743918 9.195426 12.117809 30 6 0 1.107988 8.648382 10.897411 31 6 0 -0.177864 8.935533 14.378885 32 1 0 4.264359 5.609181 0.403793 33 1 0 5.980272 8.834811 2.399931 34 1 0 0.846361 6.508839 4.649389 35 1 0 -0.458769 10.489134 4.744662 36 1 0 3.720677 8.340022 6.705882 37 1 0 0.459313 4.694706 9.327239 38 1 0 0.277629 5.404636 11.490618 39 1 0 -0.382968 6.371191 13.650083 40 1 0 0.876373 10.255201 12.304033 41 1 0 1.529256 9.276679 10.121822 42 1 0 5.323213 8.167806 4.797236 43 1 0 5.598895 6.417474 4.951405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186876 0.000000 3 F 5.976217 5.282533 0.000000 4 O 2.854101 4.945974 4.232361 0.000000 5 H 3.744411 5.132310 4.330611 0.977809 0.000000 6 N 7.610298 7.063180 4.029583 4.811323 4.098194 7 N 5.594305 6.051142 4.021097 2.741113 1.921187 8 N 5.649286 6.220488 2.980221 2.945631 2.502405 9 N 2.566571 5.585533 5.343835 4.209703 5.164948 10 N 9.358093 11.606498 12.257050 11.762684 12.730270 11 C 6.846091 6.571172 4.474825 4.009964 3.148700 12 C 6.916774 6.823823 3.006792 4.244665 3.749795 13 C 4.691893 6.152571 2.793237 2.416558 2.486751 14 C 3.363181 4.919027 2.995003 1.377024 1.906901 15 C 3.710354 3.695953 2.425912 2.486927 2.940149 16 C 3.594083 2.338214 3.601277 2.814986 3.169619 17 C 4.681113 1.341161 3.988828 4.145153 4.401908 18 C 5.583309 2.407081 3.564181 5.056470 5.353060 19 C 5.787580 3.575695 2.343608 4.861801 5.129447 20 C 5.116847 4.062777 1.351119 3.806196 4.069374 21 C 2.869497 4.858676 3.274259 2.401521 3.209155 22 C 1.742964 4.996479 4.690432 2.912736 3.870938 23 C 1.715139 5.974102 7.076095 4.522463 5.441036 24 C 2.543879 6.103793 6.663488 4.951393 5.917077 25 C 3.990659 7.098361 7.705519 6.407428 7.375277 26 C 4.709114 8.059195 9.050650 7.373486 8.331931 27 C 6.084173 9.113500 10.087316 8.707556 9.671476 28 C 6.769667 9.319736 9.961076 9.179271 10.147449 29 C 6.299600 8.512531 8.761848 8.431278 9.386574 30 C 4.982637 7.374565 7.552779 7.046342 8.000678 31 C 8.201103 10.567091 11.214924 10.607690 11.575566 32 H 7.357314 6.851147 5.439691 4.589392 3.644417 33 H 7.422568 7.292135 2.745979 4.936093 4.594113 34 H 3.026944 2.593212 4.474843 2.434872 2.788830 35 H 6.186107 2.682912 4.493113 6.019479 6.368906 36 H 3.735972 5.600769 3.074770 3.328688 4.060501 37 H 2.447359 6.567936 8.110733 5.294511 6.158327 38 H 4.436749 8.158665 9.399843 7.228352 8.158713 39 H 6.782927 9.924848 11.107576 9.500468 10.454155 40 H 7.123284 8.925398 8.891484 9.047902 9.983075 41 H 4.915619 6.880287 6.616056 6.597022 7.520516 42 H 5.281423 6.500100 2.262419 3.352329 3.520840 43 H 4.706005 6.982958 3.837466 2.603224 2.706329 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193107 6.625931 6.152851 0.000000 10 N 15.693244 14.242249 13.681125 7.618025 0.000000 11 C 1.354116 1.321325 2.090168 7.821930 15.424073 12 C 1.321297 2.200134 1.341604 7.202013 14.610201 13 C 3.610174 2.432208 1.452575 4.906293 12.358925 14 C 4.482951 2.876425 2.439957 3.780530 11.382288 15 C 4.941099 3.756630 3.294868 3.593202 10.951878 16 C 5.568364 4.251276 4.219057 4.002810 11.078282 17 C 6.191386 5.232361 5.174098 4.760168 11.242375 18 C 6.484455 5.913606 5.553486 4.992514 11.045523 19 C 5.723405 5.400792 4.775222 4.964890 11.291891 20 C 4.792396 4.295000 3.551284 4.490844 11.405524 21 C 5.790027 4.342185 3.767399 2.407425 9.951372 22 C 7.091822 5.398523 5.049790 1.301108 8.877114 23 C 9.195618 7.255019 7.183388 2.306095 7.771031 24 C 9.308325 7.569649 7.258447 1.376635 6.866955 25 C 10.636908 8.983213 8.586840 2.458322 5.391330 26 C 11.812975 10.040183 9.744027 3.736334 4.832209 27 C 13.047814 11.342773 10.980682 4.875518 3.509434 28 C 13.225633 11.695226 11.193594 5.074033 2.595330 29 C 12.193930 10.809534 10.208902 4.227096 3.511474 30 C 10.866868 9.436267 8.869492 2.843555 4.834428 31 C 14.585144 13.101852 12.564232 6.476292 1.159563 32 H 2.149398 2.100321 3.130810 8.575387 16.179221 33 H 2.148496 3.228266 2.129973 7.348370 14.530861 34 H 5.852493 4.212281 4.460736 4.126818 11.210422 35 H 7.532159 6.996721 6.633715 5.386126 10.714120 36 H 6.045077 4.890403 4.045900 2.564168 9.715897 37 H 10.054743 8.032465 8.076556 3.348606 7.733893 38 H 11.852888 9.950617 9.785837 4.090251 5.633898 39 H 13.957022 12.179288 11.879597 5.838728 3.489486 40 H 12.512894 11.286690 10.589103 4.860454 3.493012 41 H 10.091040 8.812224 8.149557 2.474335 5.652044 42 H 3.932232 3.306801 2.067198 4.960427 12.152042 43 H 4.154947 2.790079 2.084568 5.113597 12.451382 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480342 2.538729 0.000000 14 C 4.060816 3.615605 1.517732 0.000000 15 C 4.681845 4.131588 2.686965 1.564595 0.000000 16 C 5.077783 5.052515 3.896765 2.591144 1.482953 17 C 5.836099 5.771490 4.998260 3.828768 2.454961 18 C 6.425250 5.926057 5.313555 4.369467 2.813820 19 C 5.884765 5.003780 4.510198 3.881144 2.424729 20 C 4.917995 3.924890 3.181531 2.682992 1.472790 21 C 5.489365 4.801848 2.599159 1.471908 1.581487 22 C 6.617940 6.182814 3.884371 2.622852 2.681231 23 C 8.507586 8.410326 6.087609 4.796178 4.887158 24 C 8.803451 8.386702 6.042096 4.837582 4.724336 25 C 10.204022 9.658347 7.322123 6.191089 5.954649 26 C 11.289092 10.874192 8.488269 7.335759 7.193669 27 C 12.581452 12.067342 9.695422 8.585968 8.361982 28 C 12.893216 12.179302 9.887156 8.853070 8.485734 29 C 11.962903 11.113524 8.911880 7.937474 7.471535 30 C 10.598376 9.810206 7.585626 6.568571 6.140797 31 C 14.290369 13.516415 11.247588 10.248093 9.841702 32 H 1.080138 3.134247 4.462508 4.878382 5.454746 33 H 3.148374 1.079562 2.878857 4.062274 4.430178 34 H 5.124378 5.452079 4.160401 2.760529 2.221777 35 H 7.493487 6.979366 6.341503 5.358495 3.797323 36 H 5.965617 4.905606 2.759031 2.181996 2.211434 37 H 9.279685 9.333743 7.032244 5.738106 5.863475 38 H 11.218051 10.984442 8.576454 7.390467 7.388066 39 H 13.433161 13.002936 10.602651 9.479141 9.311354 40 H 12.390459 11.395985 9.304446 8.417438 7.853875 41 H 9.922482 9.004668 6.886831 5.943955 5.411301 42 H 4.143974 2.666196 1.086726 2.175073 2.895061 43 H 3.901606 3.177453 1.093324 2.121513 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761746 2.373262 1.346594 0.000000 20 C 2.442127 2.733845 2.354758 1.332494 0.000000 21 C 2.640450 3.725287 4.037634 3.619203 2.644904 22 C 3.104469 4.126694 4.620552 4.559299 3.864350 23 C 4.749759 5.577276 6.283849 6.593603 6.128679 24 C 4.828639 5.531332 5.926228 6.116919 5.737521 25 C 6.068938 6.585956 6.784587 7.001908 6.783435 26 C 7.182695 7.699714 8.008557 8.321992 8.109937 27 C 8.373347 8.778826 8.951154 9.268215 9.157118 28 C 8.609097 8.897440 8.841004 9.080557 9.074422 29 C 7.713302 7.962142 7.756876 7.894342 7.917232 30 C 6.403902 6.757220 6.652857 6.765794 6.685307 31 C 9.967061 10.179550 10.037317 10.281528 10.348304 32 H 5.613236 6.302804 7.021045 6.631264 5.766117 33 H 5.521189 6.145587 6.051221 4.955994 3.929551 34 H 1.082010 2.111354 3.399435 3.843457 3.429401 35 H 3.304120 2.190797 1.088143 2.158567 3.326618 36 H 3.480137 4.377476 4.349928 3.676561 2.713127 37 H 5.576316 6.348218 7.142801 7.558696 7.137742 38 H 7.278328 7.885916 8.377569 8.742678 8.451003 39 H 9.257519 9.672676 9.916433 10.283732 10.165006 40 H 8.175825 8.322952 7.931109 7.993980 8.109409 41 H 5.812490 6.128344 5.869808 5.857813 5.795281 42 H 4.299120 5.240868 5.257939 4.248731 2.947535 43 H 4.684612 5.885935 6.293351 5.539523 4.213463 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888731 2.423370 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540541 1.475790 0.000000 26 C 6.092754 4.721743 3.032156 2.508934 1.400089 27 C 7.277179 5.973749 4.413337 3.780066 2.421859 28 C 7.448059 6.309129 5.212711 4.271646 2.796001 29 C 6.485985 5.518663 4.950499 3.764364 2.421355 30 C 5.126648 4.133747 3.767910 2.485200 1.399609 31 C 8.826252 7.727455 6.624509 5.707397 4.231767 32 H 6.316476 7.332818 9.050965 9.468569 10.898729 33 H 5.016056 6.466425 8.799982 8.614032 9.790201 34 H 2.971214 3.096402 4.332398 4.714777 6.047658 35 H 4.850396 5.234670 6.645133 6.196311 6.860798 36 H 1.085227 2.126332 4.476436 3.904938 4.939073 37 H 4.931835 3.482612 1.080049 2.210053 2.943448 38 H 6.288671 4.841538 2.741229 2.737982 2.161548 39 H 8.219738 6.866710 5.076363 4.654755 3.404988 40 H 6.946445 6.154468 5.889945 4.632262 3.404487 41 H 4.473658 3.736787 4.030946 2.675085 2.145756 42 H 2.759266 4.155368 6.491052 6.216734 7.364344 43 H 3.070927 4.102892 6.084196 6.130019 7.410152 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423456 1.398793 0.000000 30 C 2.411827 2.787122 2.409020 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722436 32 H 11.925190 13.244530 13.626108 12.746483 11.371695 33 H 11.060845 12.184969 12.180625 11.044755 9.796993 34 H 7.017663 8.281395 8.690409 7.937603 6.609378 35 H 8.038292 8.858793 8.655863 7.581783 6.610553 36 H 6.244437 7.311343 7.309753 6.235525 4.948752 37 H 2.926243 4.256596 5.285908 5.303278 4.303229 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405001 3.871143 40 H 3.870278 3.405054 2.154931 1.084134 2.148045 41 H 3.390567 3.870475 3.394163 2.146468 1.083403 42 H 8.609002 9.726975 9.768389 8.695788 7.430425 43 H 8.481453 9.702562 9.978539 9.090939 7.778187 31 32 33 34 35 31 C 0.000000 32 H 15.036661 0.000000 33 H 13.469526 4.163365 0.000000 34 H 10.079731 5.524236 6.068546 0.000000 35 H 9.762727 8.060089 7.049525 4.189891 0.000000 36 H 8.627180 6.889805 4.887924 3.980463 5.092429 37 H 6.626442 9.743846 9.777988 5.032213 7.444346 38 H 4.584408 11.783613 11.266180 6.953066 8.479523 39 H 2.673774 14.058538 13.157741 9.085300 9.811713 40 H 2.675435 13.216643 11.232031 8.522306 7.679936 41 H 4.599263 10.741109 8.923810 6.170478 5.859705 42 H 11.075163 5.193272 2.573654 4.776635 6.230783 43 H 11.339706 4.807817 3.535390 4.762998 7.301812 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585193 2.284123 0.000000 39 H 8.302898 4.712432 2.456401 0.000000 40 H 6.564851 6.320945 4.954606 4.299223 0.000000 41 H 4.165129 4.771856 4.293353 4.954501 2.479074 42 H 2.498141 7.499392 8.825779 10.684625 8.971265 43 H 3.209686 6.966431 8.491350 10.557074 9.544186 41 42 43 41 H 0.000000 42 H 6.631359 0.000000 43 H 7.174275 1.778603 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): 0.3240869 0.0641932 0.0618320 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 2862.2127956175 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 = 2862.1787033996 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000068 0.000042 -0.000031 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3295. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2107 371. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2299. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2520 1762. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001098 -0.000000508 0.000000153 2 9 -0.000000331 -0.000001835 0.000000037 3 9 -0.000001134 0.000000952 -0.000000158 4 8 0.000000945 0.000000600 -0.000000067 5 1 0.000001204 0.000000286 0.000000227 6 7 -0.000000217 0.000001755 -0.000000323 7 7 0.000000907 0.000001020 -0.000000226 8 7 0.000000257 0.000001597 0.000000270 9 7 -0.000000106 -0.000000120 -0.000000003 10 7 -0.000000827 -0.000000977 -0.000000060 11 6 0.000000568 0.000000618 0.000000429 12 6 -0.000000009 0.000001083 0.000000181 13 6 0.000000031 0.000001369 -0.000000163 14 6 -0.000000025 0.000000655 -0.000000178 15 6 0.000000119 0.000000188 -0.000000460 16 6 -0.000000350 -0.000000449 0.000000056 17 6 -0.000000366 -0.000001258 0.000000106 18 6 -0.000001011 -0.000001213 -0.000000032 19 6 -0.000001295 0.000000200 -0.000000216 20 6 -0.000001268 -0.000000153 0.000000123 21 6 0.000000092 0.000000123 0.000000409 22 6 0.000000493 0.000000227 0.000000124 23 6 0.000001455 -0.000000297 -0.000000204 24 6 0.000000397 -0.000000212 0.000000099 25 6 0.000000262 -0.000000276 0.000000045 26 6 0.000000738 -0.000000570 -0.000000195 27 6 0.000000372 -0.000000305 0.000000286 28 6 -0.000000310 -0.000000881 -0.000000176 29 6 -0.000000939 -0.000000666 0.000000319 30 6 -0.000000521 -0.000000865 -0.000000122 31 6 -0.000000615 -0.000001075 0.000000036 32 1 0.000000892 0.000000816 -0.000000141 33 1 -0.000000644 0.000001896 -0.000000041 34 1 0.000000518 -0.000000897 0.000000009 35 1 -0.000001545 -0.000001367 -0.000000124 36 1 -0.000000410 0.000000966 -0.000000047 37 1 0.000001464 -0.000000879 0.000000177 38 1 0.000001149 -0.000000920 0.000000070 39 1 0.000000668 -0.000001040 0.000000100 40 1 -0.000001309 -0.000000472 -0.000000059 41 1 -0.000000761 -0.000000176 -0.000000194 42 1 -0.000000315 0.000001552 0.000000015 43 1 0.000000683 0.000001509 -0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001896 RMS 0.000000725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000451 RMS 0.000000103 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= 4.41D-11 DEPred=-8.02D-11 R=-5.50D-01 Trust test=-5.50D-01 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21264 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.03120778D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487822D-03 Quartic linear search produced a step of -0.73969. Iteration 1 RMS(Cart)= 0.00004166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 -0.00000 0.00000 3.29372 R2 3.24114 -0.00000 -0.00000 0.00000 -0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55324 0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 -0.00000 -0.00000 0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 -0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 -0.00000 0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 -0.00000 0.00000 -0.00000 2.60146 R15 2.19126 0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 -0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 0.00000 0.00000 -0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 0.00000 -0.00000 0.00000 -0.00000 2.95666 R22 2.78150 0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 0.00000 0.00000 -0.00000 0.00000 2.80238 R24 2.78317 0.00000 -0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 0.00000 0.00000 -0.00000 0.00000 2.98858 R26 2.54340 -0.00000 -0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 -0.00000 0.00000 2.04470 R28 2.74416 0.00000 -0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54469 R30 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 0.00000 0.00000 -0.00000 0.00000 2.51805 R32 2.79109 -0.00000 -0.00000 0.00000 -0.00000 2.79109 R33 2.05078 0.00000 0.00000 -0.00000 0.00000 2.05078 R34 2.58372 0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 0.00000 0.00000 -0.00000 0.00000 2.78884 R37 2.64578 -0.00000 -0.00000 0.00000 0.00000 2.64578 R38 2.64488 -0.00000 -0.00000 0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 -0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 -0.00000 0.00000 2.04946 R41 2.64438 -0.00000 -0.00000 0.00000 -0.00000 2.64438 R42 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64334 -0.00000 -0.00000 0.00000 -0.00000 2.64333 R44 2.71321 -0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 0.00000 0.00000 -0.00000 0.00000 2.61928 R46 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 R47 2.04733 0.00000 0.00000 -0.00000 0.00000 2.04733 A1 1.55292 -0.00000 -0.00000 0.00000 -0.00000 1.55291 A2 1.86619 0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 -0.00000 -0.00000 0.00000 -0.00000 1.79354 A4 1.79261 0.00000 0.00000 -0.00000 0.00000 1.79261 A5 1.90881 -0.00000 -0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 0.00000 -0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 -0.00000 -0.00000 0.00000 -0.00000 2.00206 A10 2.15754 -0.00000 -0.00000 0.00000 -0.00000 2.15754 A11 2.12358 0.00000 0.00000 -0.00000 0.00000 2.12359 A12 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 -0.00000 -0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 -0.00000 -0.00000 0.00000 -0.00000 2.14420 A15 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 0.00000 0.00000 -0.00000 0.00000 1.88721 A17 1.90441 -0.00000 -0.00000 -0.00000 -0.00000 1.90440 A18 1.95828 -0.00000 -0.00000 0.00000 0.00000 1.95828 A19 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 0.00000 0.00000 -0.00000 0.00000 1.90840 A21 1.97400 -0.00000 0.00000 -0.00000 0.00000 1.97400 A22 2.01215 0.00000 0.00000 -0.00000 0.00000 2.01215 A23 2.00480 -0.00000 -0.00000 0.00000 0.00000 2.00480 A24 2.11732 -0.00000 0.00000 0.00000 0.00000 2.11733 A25 2.10779 -0.00000 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2.08623 A44 2.19223 -0.00000 -0.00000 -0.00000 -0.00000 2.19223 A45 2.03030 0.00000 0.00000 -0.00000 0.00000 2.03031 A46 2.13710 0.00000 -0.00000 -0.00000 -0.00000 2.13710 A47 1.93155 -0.00000 -0.00000 0.00000 -0.00000 1.93155 A48 1.94176 0.00000 0.00000 0.00000 0.00000 1.94176 A49 1.99250 0.00000 -0.00000 0.00000 -0.00000 1.99250 A50 2.19632 -0.00000 -0.00000 -0.00000 -0.00000 2.19631 A51 2.09429 0.00000 0.00000 0.00000 0.00000 2.09429 A52 1.93264 0.00000 0.00000 -0.00000 0.00000 1.93264 A53 2.10343 -0.00000 -0.00000 0.00000 -0.00000 2.10343 A54 2.24705 -0.00000 0.00000 0.00000 0.00000 2.24705 A55 1.99622 -0.00000 -0.00000 -0.00000 -0.00000 1.99621 A56 2.07704 0.00000 -0.00000 -0.00000 -0.00000 2.07704 A57 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A58 2.11982 0.00000 0.00000 -0.00000 0.00000 2.11982 A59 2.08709 0.00000 -0.00000 -0.00000 -0.00000 2.08709 A60 2.07627 -0.00000 -0.00000 0.00000 -0.00000 2.07627 A61 2.10805 0.00000 0.00000 -0.00000 0.00000 2.10805 A62 2.10103 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0.00000 -0.00978 D4 3.12066 -0.00000 0.00000 0.00000 0.00000 3.12067 D5 -0.84430 0.00000 0.00002 0.00001 0.00003 -0.84427 D6 1.69927 0.00000 0.00002 0.00001 0.00003 1.69930 D7 2.92276 0.00000 0.00002 0.00001 0.00003 2.92279 D8 -0.00841 0.00000 0.00000 -0.00000 0.00000 -0.00841 D9 3.13385 0.00000 0.00000 -0.00000 -0.00000 3.13385 D10 0.00782 -0.00000 -0.00000 0.00000 -0.00000 0.00782 D11 -3.12800 0.00000 -0.00000 -0.00000 -0.00000 -3.12800 D12 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D13 3.12077 -0.00000 -0.00000 -0.00000 -0.00001 3.12076 D14 0.00545 -0.00000 -0.00000 -0.00000 -0.00000 0.00545 D15 -3.13680 0.00000 0.00000 -0.00000 0.00000 -3.13680 D16 -0.00509 0.00000 0.00000 -0.00000 0.00000 -0.00509 D17 3.13099 -0.00000 0.00000 0.00000 0.00000 3.13099 D18 -3.12316 0.00000 0.00001 0.00000 0.00001 -3.12316 D19 0.01292 -0.00000 0.00000 0.00000 0.00001 0.01293 D20 -0.84888 -0.00000 -0.00002 -0.00000 -0.00002 -0.84890 D21 -2.99767 -0.00000 -0.00002 -0.00000 -0.00002 -2.99769 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0.00003 0.00001 0.00005 3.04325 D77 1.24512 0.00000 0.00003 0.00002 0.00005 1.24516 D78 -1.91116 0.00000 0.00003 0.00001 0.00004 -1.91112 D79 -2.69732 0.00000 0.00002 0.00002 0.00004 -2.69727 D80 0.42959 0.00000 0.00003 0.00001 0.00004 0.42963 D81 0.00920 -0.00000 -0.00000 -0.00000 -0.00000 0.00920 D82 3.13985 -0.00000 -0.00000 0.00000 -0.00000 3.13985 D83 -3.12008 -0.00000 -0.00000 -0.00000 -0.00000 -3.12008 D84 0.01057 -0.00000 -0.00000 0.00000 -0.00000 0.01057 D85 -2.95253 -0.00000 -0.00005 -0.00000 -0.00005 -2.95258 D86 0.18979 -0.00000 -0.00005 -0.00000 -0.00005 0.18974 D87 0.20046 -0.00000 -0.00005 -0.00000 -0.00005 0.20041 D88 -2.94041 -0.00000 -0.00005 -0.00000 -0.00005 -2.94046 D89 -3.13180 0.00000 0.00000 -0.00000 -0.00000 -3.13180 D90 0.02286 0.00000 -0.00000 -0.00000 -0.00000 0.02285 D91 0.00907 0.00000 -0.00000 -0.00000 -0.00000 0.00907 D92 -3.11945 -0.00000 -0.00000 0.00000 -0.00000 -3.11946 D93 3.13372 -0.00000 0.00000 0.00000 0.00000 3.13372 D94 -0.00710 -0.00000 0.00000 0.00000 0.00000 -0.00710 D95 -0.00717 0.00000 0.00000 -0.00000 0.00000 -0.00717 D96 3.13519 -0.00000 0.00000 0.00000 0.00000 3.13520 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00476 D98 -3.13999 -0.00000 -0.00000 0.00000 0.00000 -3.13999 D99 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D100 -0.01127 0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 0.00000 -0.00000 -0.00000 -0.00000 -3.13956 D103 3.13370 0.00000 0.00000 -0.00000 0.00000 3.13371 D104 -0.00430 0.00000 0.00000 -0.00000 0.00000 -0.00430 D105 0.00342 0.00000 -0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 0.00000 -0.00000 -0.00000 -0.00000 -3.13986 D107 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D109 0.00100 -0.00000 -0.00000 0.00000 0.00000 0.00100 D110 -3.14138 -0.00000 -0.00000 0.00000 -0.00000 -3.14138 D111 -3.13890 -0.00000 -0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 -0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.373741D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675979 5.266850 7.282244 2 9 0 -1.112113 8.030622 3.892236 3 9 0 3.895923 9.710000 3.958760 4 8 0 3.114749 5.646233 4.846701 5 1 0 3.306548 5.419899 3.914984 6 7 0 5.274091 7.430739 0.934987 7 7 0 4.410508 6.014514 2.459426 8 7 0 4.980441 7.078950 3.073782 9 7 0 2.050514 7.512678 8.466838 10 7 0 -0.484171 9.387383 15.401906 11 6 0 4.610242 6.276175 1.179763 12 6 0 5.484030 7.909617 2.148422 13 6 0 4.949456 7.185149 4.522138 14 6 0 3.544681 6.939808 5.041681 15 6 0 2.434315 8.036713 4.932852 16 6 0 1.071790 7.565208 4.585923 17 6 0 0.122046 8.444066 4.215696 18 6 0 0.362446 9.864357 4.399318 19 6 0 1.650032 10.255209 4.347623 20 6 0 2.671530 9.404777 4.441692 21 6 0 3.085504 7.562557 6.293820 22 6 0 2.306314 6.890290 7.353249 23 6 0 1.026415 5.483203 8.854808 24 6 0 1.324884 6.728191 9.334690 25 6 0 0.937751 7.281966 10.646719 26 6 0 0.400387 6.469926 11.652740 27 6 0 0.030958 7.006650 12.875470 28 6 0 0.201110 8.375253 13.112425 29 6 0 0.743919 9.195427 12.117793 30 6 0 1.108009 8.648375 10.897404 31 6 0 -0.177921 8.935554 14.378848 32 1 0 4.264346 5.609161 0.403781 33 1 0 5.980221 8.834827 2.399894 34 1 0 0.846362 6.508849 4.649426 35 1 0 -0.458754 10.489149 4.744747 36 1 0 3.720714 8.340009 6.705880 37 1 0 0.459404 4.694665 9.327264 38 1 0 0.277574 5.404646 11.490595 39 1 0 -0.383053 6.371215 13.650043 40 1 0 0.876388 10.255201 12.304018 41 1 0 1.529305 9.276663 10.121823 42 1 0 5.323222 8.167802 4.797212 43 1 0 5.598903 6.417470 4.951377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186912 0.000000 3 F 5.976227 5.282534 0.000000 4 O 2.854095 4.945976 4.232360 0.000000 5 H 3.744411 5.132345 4.330618 0.977809 0.000000 6 N 7.610289 7.063200 4.029588 4.811313 4.098182 7 N 5.594303 6.051197 4.021122 2.741114 1.921183 8 N 5.649277 6.220512 2.980233 2.945628 2.502397 9 N 2.566571 5.585469 5.343832 4.209704 5.164951 10 N 9.358096 11.606361 12.257035 11.762686 12.730273 11 C 6.846087 6.571221 4.474845 4.009958 3.148692 12 C 6.916762 6.823829 3.006790 4.244656 3.749782 13 C 4.691877 6.152579 2.793242 2.416558 2.486743 14 C 3.363177 4.919027 2.995005 1.377024 1.906902 15 C 3.710372 3.695953 2.425911 2.486927 2.940164 16 C 3.594112 2.338214 3.601277 2.814987 3.169646 17 C 4.681146 1.341161 3.988828 4.145154 4.401939 18 C 5.583341 2.407081 3.564180 5.056470 5.353086 19 C 5.787608 3.575697 2.343607 4.861803 5.129468 20 C 5.116864 4.062778 1.351119 3.806196 4.069389 21 C 2.869497 4.858671 3.274264 2.401521 3.209159 22 C 1.742964 4.996460 4.690435 2.912735 3.870941 23 C 1.715139 5.974091 7.076100 4.522460 5.441036 24 C 2.543880 6.103736 6.663487 4.951393 5.917080 25 C 3.990660 7.098272 7.705513 6.407429 7.375279 26 C 4.709115 8.059085 9.050646 7.373493 8.331938 27 C 6.084175 9.113376 10.087308 8.707562 9.671482 28 C 6.769670 9.319615 9.961064 9.179272 10.147452 29 C 6.299603 8.512427 8.761834 8.431275 9.386573 30 C 4.982639 7.374479 7.552768 7.046338 8.000677 31 C 8.201105 10.566960 11.214910 10.607692 11.575569 32 H 7.357314 6.851212 5.439714 4.589388 3.644413 33 H 7.422553 7.292121 2.745958 4.936083 4.594100 34 H 3.026971 2.593214 4.474843 2.434872 2.788858 35 H 6.186144 2.682910 4.493113 6.019480 6.368932 36 H 3.735966 5.600762 3.074776 3.328689 4.060502 37 H 2.447357 6.567938 8.110739 5.294505 6.158325 38 H 4.436750 8.158557 9.399844 7.228365 8.158725 39 H 6.782928 9.924714 11.107569 9.500476 10.454163 40 H 7.123286 8.925299 8.891466 9.047896 9.983071 41 H 4.915621 6.880223 6.616043 6.597012 7.520511 42 H 5.281410 6.500103 2.262423 3.352329 3.520834 43 H 4.705974 6.982963 3.837471 2.603226 2.706317 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193104 6.625939 6.152857 0.000000 10 N 15.693240 14.242258 13.681136 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821932 15.424072 12 C 1.321297 2.200134 1.341604 7.202012 14.610203 13 C 3.610174 2.432207 1.452574 4.906302 12.358944 14 C 4.482947 2.876433 2.439958 3.780531 11.382290 15 C 4.941099 3.756656 3.294876 3.593185 10.951847 16 C 5.568371 4.251316 4.219072 4.002769 11.078213 17 C 6.191402 5.232410 5.174119 4.760114 11.242270 18 C 6.484470 5.913652 5.553505 4.992463 11.045415 19 C 5.723419 5.400834 4.775240 4.964857 11.291816 20 C 4.792404 4.295033 3.551298 4.490824 11.405482 21 C 5.790025 4.342194 3.767401 2.407426 9.951371 22 C 7.091818 5.398529 5.049790 1.301108 8.877114 23 C 9.195609 7.255018 7.183383 2.306094 7.771035 24 C 9.308321 7.569654 7.258450 1.376635 6.866956 25 C 10.636904 8.983220 8.586846 2.458322 5.391331 26 C 11.812976 10.040194 9.744041 3.736338 4.832209 27 C 13.047814 11.342785 10.980696 4.875521 3.509434 28 C 13.225629 11.695235 11.193604 5.074033 2.595330 29 C 12.193923 10.809539 10.208904 4.227092 3.511474 30 C 10.866860 9.436271 8.869492 2.843550 4.834429 31 C 14.585140 13.101861 12.564242 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575390 16.179218 33 H 2.148496 3.228266 2.129973 7.348366 14.530863 34 H 5.852498 4.212316 4.460749 4.126777 11.210357 35 H 7.532175 6.996768 6.633733 5.386072 10.713989 36 H 6.045078 4.890411 4.045901 2.564180 9.715910 37 H 10.054732 8.032461 8.076548 3.348605 7.733900 38 H 11.852895 9.950633 9.785857 4.090259 5.633898 39 H 13.957025 12.179301 11.879615 5.838732 3.489487 40 H 12.512883 11.286692 10.589102 4.860448 3.493012 41 H 10.091027 8.812224 8.149550 2.474324 5.652045 42 H 3.932234 3.306802 2.067198 4.960440 12.152066 43 H 4.154950 2.790068 2.084566 5.113610 12.451414 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538730 0.000000 14 C 4.060818 3.615598 1.517732 0.000000 15 C 4.681862 4.131582 2.686965 1.564595 0.000000 16 C 5.077813 5.052514 3.896769 2.591144 1.482953 17 C 5.836141 5.771493 4.998266 3.828768 2.454961 18 C 6.425291 5.926059 5.313558 4.369466 2.813820 19 C 5.884802 5.003781 4.510202 3.881146 2.424730 20 C 4.918022 3.924888 3.181535 2.682993 1.472789 21 C 5.489371 4.801844 2.599156 1.471908 1.581489 22 C 6.617942 6.182809 3.884370 2.622852 2.681229 23 C 8.507581 8.410317 6.087602 4.796175 4.887160 24 C 8.803450 8.386698 6.042102 4.837583 4.724325 25 C 10.204022 9.658346 7.322134 6.191091 5.954630 26 C 11.289095 10.874199 8.488290 7.335767 7.193649 27 C 12.581455 12.067348 9.695444 8.585975 8.361958 28 C 12.893216 12.179303 9.887172 8.853072 8.485708 29 C 11.962901 11.113519 8.911888 7.937471 7.471508 30 C 10.598374 9.810199 7.585629 6.568567 6.140774 31 C 14.290369 13.516417 11.247606 10.248095 9.841673 32 H 1.080138 3.134247 4.462508 4.878386 5.454769 33 H 3.148374 1.079562 2.878859 4.062264 4.430159 34 H 5.124402 5.452077 4.160404 2.760527 2.221777 35 H 7.493529 6.979368 6.341506 5.358496 3.797324 36 H 5.965622 4.905603 2.759029 2.181997 2.211435 37 H 9.279677 9.333732 7.032234 5.738102 5.863481 38 H 11.218059 10.984455 8.576483 7.390481 7.388051 39 H 13.433165 13.002947 10.602679 9.479150 9.311330 40 H 12.390455 11.395975 9.304448 8.417432 7.853847 41 H 9.922477 9.004654 6.886824 5.943945 5.411279 42 H 4.143976 2.666197 1.086726 2.175073 2.895059 43 H 3.901601 3.177460 1.093325 2.121513 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761748 2.373264 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332495 0.000000 21 C 2.640447 3.725283 4.037631 3.619204 2.644906 22 C 3.104457 4.126679 4.620541 4.559295 3.864349 23 C 4.749756 5.577271 6.283848 6.593607 6.128682 24 C 4.828606 5.531287 5.926189 6.116896 5.737508 25 C 6.068891 6.585887 6.784522 7.001866 6.783412 26 C 7.182640 7.699631 8.008479 8.321942 8.109911 27 C 8.373285 8.778732 8.951062 9.268156 9.157087 28 C 8.609036 8.897347 8.840910 9.080494 9.074388 29 C 7.713247 7.962060 7.756793 7.894284 7.917199 30 C 6.403854 6.757150 6.652788 6.765747 6.685279 31 C 9.966995 10.179449 10.037215 10.281458 10.348266 32 H 5.613274 6.302859 7.021099 6.631311 5.766150 33 H 5.521173 6.145570 6.051200 4.955973 3.929531 34 H 1.082010 2.111355 3.399436 3.843460 3.429401 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480134 4.377471 4.349924 3.676561 2.713129 37 H 5.576320 6.348224 7.142812 7.558708 7.137750 38 H 7.278276 7.885836 8.377495 8.742634 8.450983 39 H 9.257454 9.672576 9.916336 10.283670 10.164974 40 H 8.175770 8.322871 7.931026 7.993919 8.109372 41 H 5.812451 6.128289 5.869754 5.857774 5.795255 42 H 4.299120 5.240869 5.257938 4.248732 2.947536 43 H 4.684614 5.885938 6.293352 5.539525 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032154 2.508934 1.400089 27 C 7.277183 5.973752 4.413338 3.780067 2.421860 28 C 7.448059 6.309129 5.212714 4.271647 2.796002 29 C 6.485981 5.518661 4.950503 3.764364 2.421356 30 C 5.126644 4.133744 3.767914 2.485200 1.399609 31 C 8.826252 7.727455 6.624513 5.707399 4.231768 32 H 6.316485 7.332822 9.050962 9.468569 10.898728 33 H 5.016046 6.466416 8.799970 8.614027 9.790199 34 H 2.971210 3.096388 4.332390 4.714742 6.047610 35 H 4.850395 5.234660 6.645135 6.196268 6.860723 36 H 1.085227 2.126334 4.476436 3.904946 4.939084 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288682 4.841545 2.741224 2.737984 2.161548 39 H 8.219744 6.866713 5.076362 4.654756 3.404988 40 H 6.946438 6.154464 5.889951 4.632262 3.404487 41 H 4.473648 3.736780 4.030951 2.675085 2.145756 42 H 2.759265 4.155369 6.491048 6.216743 7.364359 43 H 3.070920 4.102887 6.084182 6.130025 7.410169 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925191 13.244530 13.626107 12.746481 11.371693 33 H 11.060852 12.184976 12.180626 11.044747 9.796984 34 H 7.017608 8.281334 8.690349 7.937550 6.609332 35 H 8.038199 8.858683 8.655750 7.581684 6.610475 36 H 6.244454 7.311360 7.309766 6.235531 4.948757 37 H 2.926238 4.256595 5.285914 5.303287 4.303237 38 H 1.084525 2.131927 3.385363 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609028 9.727003 9.768410 8.695800 7.430432 43 H 8.481484 9.702596 9.978566 9.090953 7.778194 31 32 33 34 35 31 C 0.000000 32 H 15.036659 0.000000 33 H 13.469528 4.163365 0.000000 34 H 10.079668 5.524269 6.068531 0.000000 35 H 9.762603 8.060145 7.049504 4.189893 0.000000 36 H 8.627193 6.889813 4.887917 3.980459 5.092426 37 H 6.626448 9.743841 9.777975 5.032213 7.444361 38 H 4.584407 11.783616 11.266195 6.953012 8.479435 39 H 2.673774 14.058538 13.157753 9.085236 9.811595 40 H 2.675435 13.216640 11.232018 8.522255 7.679837 41 H 4.599264 10.741106 8.923792 6.170441 5.859645 42 H 11.075186 5.193274 2.573655 4.776635 6.230782 43 H 11.339737 4.807810 3.535404 4.763000 7.301812 36 37 38 39 40 36 H 0.000000 37 H 5.549443 0.000000 38 H 6.585215 2.284105 0.000000 39 H 8.302918 4.712427 2.456400 0.000000 40 H 6.564853 6.320956 4.954605 4.299223 0.000000 41 H 4.165125 4.771867 4.293353 4.954500 2.479074 42 H 2.498139 7.499385 8.825813 10.684658 8.971271 43 H 3.209677 6.966411 8.491391 10.557117 9.544194 41 42 43 41 H 0.000000 42 H 6.631355 0.000000 43 H 7.174268 1.778603 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): 0.3240877 0.0641935 0.0618321 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 2862.2133416190 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 = 2862.1792494083 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000004 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000052 -0.000029 0.000022 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2120. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2847 1458. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2120. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2482 2429. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001066 -0.000000211 -0.000000005 2 9 -0.000000190 -0.000001772 0.000000024 3 9 -0.000000929 0.000000888 -0.000000133 4 8 0.000001111 0.000000321 0.000000138 5 1 0.000000974 0.000000455 -0.000000015 6 7 0.000000007 0.000001377 -0.000000030 7 7 0.000000669 0.000001025 0.000000008 8 7 0.000000051 0.000001362 0.000000041 9 7 0.000000339 -0.000000095 0.000000220 10 7 -0.000000820 -0.000001031 -0.000000002 11 6 0.000000634 0.000000999 0.000000036 12 6 -0.000000038 0.000001459 -0.000000065 13 6 0.000000197 0.000001263 0.000000008 14 6 0.000000392 0.000000755 0.000000069 15 6 -0.000000265 -0.000000120 0.000000036 16 6 -0.000000053 -0.000000627 0.000000006 17 6 -0.000000457 -0.000001051 -0.000000082 18 6 -0.000001142 -0.000000999 -0.000000020 19 6 -0.000001614 -0.000000304 -0.000000124 20 6 -0.000001096 0.000000068 -0.000000057 21 6 -0.000000086 0.000000471 -0.000000141 22 6 0.000000405 0.000000045 0.000000048 23 6 0.000000995 -0.000000471 0.000000027 24 6 0.000000510 -0.000000321 0.000000002 25 6 0.000000163 -0.000000483 0.000000013 26 6 0.000000743 -0.000000738 0.000000107 27 6 0.000000331 -0.000000781 0.000000059 28 6 -0.000000348 -0.000000758 0.000000041 29 6 -0.000000740 -0.000000576 0.000000021 30 6 -0.000000622 -0.000000355 -0.000000064 31 6 -0.000000551 -0.000000978 -0.000000145 32 1 0.000000938 0.000000816 0.000000056 33 1 -0.000000684 0.000001803 -0.000000069 34 1 0.000000519 -0.000000778 0.000000092 35 1 -0.000001438 -0.000001470 -0.000000094 36 1 -0.000000453 0.000000873 -0.000000057 37 1 0.000001464 -0.000000763 0.000000105 38 1 0.000001152 -0.000000792 0.000000091 39 1 0.000000696 -0.000001040 0.000000060 40 1 -0.000001286 -0.000000481 -0.000000081 41 1 -0.000000804 -0.000000216 -0.000000053 42 1 -0.000000364 0.000001535 -0.000000033 43 1 0.000000627 0.000001698 -0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001803 RMS 0.000000699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000058 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= -1.50D-11 DEPred=-1.37D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-8.04319018D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487801D-03 Quartic linear search produced a step of -0.34526. Iteration 1 RMS(Cart)= 0.00001616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 -0.00000 0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 -0.00000 0.00000 3.24114 R3 2.53443 -0.00000 -0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 -0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 0.00000 -0.00000 0.00000 -0.00000 2.55891 R8 2.49689 0.00000 -0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 0.00000 -0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 -0.00000 0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 0.00000 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-3.13890 D112 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 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 0.000016 0.000004 NO Predicted change in Energy=-2.856901D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675946 5.266863 7.282233 2 9 0 -1.112111 8.030609 3.892203 3 9 0 3.895920 9.710000 3.958760 4 8 0 3.114750 5.646233 4.846706 5 1 0 3.306546 5.419899 3.914988 6 7 0 5.274111 7.430740 0.934997 7 7 0 4.410507 6.014522 2.459431 8 7 0 4.980444 7.078954 3.073791 9 7 0 2.050511 7.512679 8.466841 10 7 0 -0.484138 9.387374 15.401924 11 6 0 4.610251 6.276181 1.179769 12 6 0 5.484047 7.909616 2.148435 13 6 0 4.949454 7.185152 4.522147 14 6 0 3.544677 6.939809 5.041684 15 6 0 2.434309 8.036711 4.932845 16 6 0 1.071788 7.565202 4.585908 17 6 0 0.122045 8.444056 4.215671 18 6 0 0.362439 9.864348 4.399292 19 6 0 1.650024 10.255203 4.347605 20 6 0 2.671524 9.404774 4.441684 21 6 0 3.085491 7.562561 6.293819 22 6 0 2.306300 6.890295 7.353247 23 6 0 1.026387 5.483215 8.854800 24 6 0 1.324873 6.728196 9.334689 25 6 0 0.937750 7.281968 10.646722 26 6 0 0.400394 6.469925 11.652746 27 6 0 0.030973 7.006646 12.875479 28 6 0 0.201126 8.375249 13.112436 29 6 0 0.743927 9.195425 12.117802 30 6 0 1.108008 8.648377 10.897409 31 6 0 -0.177896 8.935546 14.378863 32 1 0 4.264354 5.609170 0.403786 33 1 0 5.980242 8.834822 2.399910 34 1 0 0.846362 6.508842 4.649411 35 1 0 -0.458765 10.489138 4.744714 36 1 0 3.720697 8.340016 6.705880 37 1 0 0.459367 4.694682 9.327253 38 1 0 0.277582 5.404645 11.490599 39 1 0 -0.383032 6.371210 13.650054 40 1 0 0.876397 10.255198 12.304028 41 1 0 1.529299 9.276667 10.121827 42 1 0 5.323217 8.167806 4.797222 43 1 0 5.598900 6.417474 4.951389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186893 0.000000 3 F 5.976222 5.282534 0.000000 4 O 2.854098 4.945976 4.232361 0.000000 5 H 3.744411 5.132334 4.330617 0.977809 0.000000 6 N 7.610293 7.063196 4.029588 4.811317 4.098187 7 N 5.594304 6.051177 4.021112 2.741113 1.921185 8 N 5.649281 6.220505 2.980230 2.945630 2.502401 9 N 2.566571 5.585494 5.343833 4.209703 5.164950 10 N 9.358095 11.606414 12.257039 11.762685 12.730272 11 C 6.846089 6.571205 4.474838 4.009960 3.148696 12 C 6.916767 6.823831 3.006793 4.244660 3.749788 13 C 4.691884 6.152577 2.793241 2.416558 2.486746 14 C 3.363179 4.919027 2.995005 1.377024 1.906902 15 C 3.710364 3.695953 2.425912 2.486927 2.940159 16 C 3.594098 2.338214 3.601278 2.814987 3.169637 17 C 4.681129 1.341161 3.988828 4.145154 4.401929 18 C 5.583325 2.407081 3.564181 5.056470 5.353078 19 C 5.787595 3.575696 2.343608 4.861803 5.129463 20 C 5.116856 4.062777 1.351119 3.806196 4.069385 21 C 2.869497 4.858672 3.274262 2.401521 3.209158 22 C 1.742964 4.996467 4.690434 2.912736 3.870940 23 C 1.715139 5.974091 7.076097 4.522461 5.441036 24 C 2.543879 6.103756 6.663487 4.951393 5.917079 25 C 3.990660 7.098305 7.705514 6.407429 7.375279 26 C 4.709115 8.059121 9.050647 7.373491 8.331936 27 C 6.084174 9.113419 10.087310 8.707560 9.671481 28 C 6.769669 9.319661 9.961067 9.179272 10.147451 29 C 6.299602 8.512471 8.761838 8.431276 9.386574 30 C 4.982639 7.374516 7.552771 7.046339 8.000677 31 C 8.201104 10.567010 11.214914 10.607691 11.575568 32 H 7.357314 6.851189 5.439705 4.589390 3.644415 33 H 7.422559 7.292131 2.745970 4.936088 4.594106 34 H 3.026958 2.593213 4.474843 2.434872 2.788849 35 H 6.186126 2.682910 4.493113 6.019480 6.368924 36 H 3.735969 5.600763 3.074773 3.328689 4.060502 37 H 2.447358 6.567931 8.110736 5.294507 6.158326 38 H 4.436750 8.158588 9.399843 7.228361 8.158721 39 H 6.782928 9.924758 11.107571 9.500474 10.454161 40 H 7.123286 8.925345 8.891472 9.047897 9.983072 41 H 4.915621 6.880256 6.616046 6.597015 7.520513 42 H 5.281415 6.500103 2.262423 3.352329 3.520837 43 H 4.705987 6.982962 3.837471 2.603224 2.706321 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193105 6.625935 6.152854 0.000000 10 N 15.693241 14.242254 13.681130 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821931 15.424072 12 C 1.321297 2.200134 1.341604 7.202012 14.610201 13 C 3.610174 2.432207 1.452574 4.906298 12.358935 14 C 4.482949 2.876429 2.439957 3.780531 11.382289 15 C 4.941099 3.756645 3.294873 3.593193 10.951860 16 C 5.568370 4.251300 4.219068 4.002786 11.078241 17 C 6.191398 5.232391 5.174113 4.760135 11.242311 18 C 6.484467 5.913634 5.553499 4.992483 11.045456 19 C 5.723416 5.400819 4.775234 4.964869 11.291844 20 C 4.792402 4.295020 3.551293 4.490832 11.405498 21 C 5.790026 4.342190 3.767400 2.407426 9.951371 22 C 7.091819 5.398527 5.049790 1.301108 8.877114 23 C 9.195613 7.255019 7.183385 2.306094 7.771034 24 C 9.308323 7.569652 7.258449 1.376635 6.866956 25 C 10.636905 8.983217 8.586843 2.458322 5.391330 26 C 11.812976 10.040190 9.744036 3.736337 4.832209 27 C 13.047814 11.342781 10.980691 4.875520 3.509434 28 C 13.225630 11.695231 11.193599 5.074033 2.595330 29 C 12.193925 10.809536 10.208901 4.227093 3.511473 30 C 10.866862 9.436268 8.869490 2.843551 4.834428 31 C 14.585141 13.101857 12.564237 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575389 16.179219 33 H 2.148496 3.228266 2.129973 7.348367 14.530860 34 H 5.852498 4.212303 4.460745 4.126794 11.210384 35 H 7.532171 6.996750 6.633727 5.386093 10.714039 36 H 6.045077 4.890407 4.045900 2.564175 9.715904 37 H 10.054737 8.032463 8.076551 3.348605 7.733898 38 H 11.852894 9.950628 9.785851 4.090257 5.633898 39 H 13.957024 12.179297 11.879609 5.838731 3.489486 40 H 12.512886 11.286689 10.589099 4.860449 3.493012 41 H 10.091031 8.812222 8.149550 2.474327 5.652045 42 H 3.932233 3.306802 2.067198 4.960433 12.152054 43 H 4.154948 2.790072 2.084566 5.113604 12.451399 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060817 3.615601 1.517732 0.000000 15 C 4.681855 4.131585 2.686965 1.564595 0.000000 16 C 5.077802 5.052517 3.896768 2.591145 1.482953 17 C 5.836127 5.771495 4.998264 3.828768 2.454961 18 C 6.425276 5.926061 5.313558 4.369466 2.813820 19 C 5.884789 5.003784 4.510202 3.881146 2.424730 20 C 4.918012 3.924891 3.181535 2.682993 1.472790 21 C 5.489368 4.801846 2.599157 1.471908 1.581488 22 C 6.617941 6.182811 3.884370 2.622852 2.681231 23 C 8.507583 8.410321 6.087605 4.796177 4.887158 24 C 8.803450 8.386700 6.042099 4.837583 4.724330 25 C 10.204022 9.658346 7.322129 6.191090 5.954638 26 C 11.289095 10.874197 8.488283 7.335765 7.193656 27 C 12.581454 12.067346 9.695436 8.585973 8.361967 28 C 12.893215 12.179302 9.887165 8.853071 8.485719 29 C 11.962901 11.113520 8.911882 7.937471 7.471520 30 C 10.598374 9.810201 7.585625 6.568567 6.140784 31 C 14.290369 13.516416 11.247598 10.248094 9.841685 32 H 1.080138 3.134247 4.462508 4.878384 5.454759 33 H 3.148375 1.079562 2.878858 4.062268 4.430168 34 H 5.124393 5.452080 4.160404 2.760528 2.221777 35 H 7.493514 6.979370 6.341506 5.358496 3.797324 36 H 5.965619 4.905604 2.759030 2.181997 2.211434 37 H 9.279680 9.333737 7.032238 5.738104 5.863478 38 H 11.218057 10.984452 8.576475 7.390477 7.388056 39 H 13.433164 13.002944 10.602670 9.479148 9.311339 40 H 12.390455 11.395976 9.304443 8.417433 7.853860 41 H 9.922478 9.004657 6.886822 5.943947 5.411291 42 H 4.143975 2.666197 1.086726 2.175073 2.895060 43 H 3.901603 3.177457 1.093324 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761748 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640449 3.725285 4.037632 3.619204 2.644905 22 C 3.104462 4.126684 4.620545 4.559296 3.864349 23 C 4.749755 5.577269 6.283845 6.593603 6.128679 24 C 4.828618 5.531303 5.926202 6.116904 5.737512 25 C 6.068909 6.585912 6.784545 7.001881 6.783420 26 C 7.182659 7.699659 8.008504 8.321958 8.109919 27 C 8.373307 8.778765 8.951093 9.268176 9.157098 28 C 8.609060 8.897383 8.840945 9.080518 9.074400 29 C 7.713271 7.962095 7.756828 7.894308 7.917212 30 C 6.403876 6.757181 6.652817 6.765767 6.685291 31 C 9.967021 10.179488 10.037253 10.281484 10.348280 32 H 5.613260 6.302839 7.021079 6.631294 5.766137 33 H 5.521182 6.145581 6.051212 4.955985 3.929542 34 H 1.082010 2.111355 3.399435 3.843460 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377472 4.349923 3.676559 2.713127 37 H 5.576316 6.348217 7.142803 7.558700 7.137745 38 H 7.278291 7.885860 8.377516 8.742647 8.450988 39 H 9.257476 9.672609 9.916367 10.283690 10.164985 40 H 8.175796 8.322908 7.931064 7.993946 8.109388 41 H 5.812472 6.128318 5.869781 5.857793 5.795267 42 H 4.299121 5.240869 5.257939 4.248733 2.947537 43 H 4.684614 5.885937 6.293352 5.539525 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092758 4.721746 3.032155 2.508934 1.400089 27 C 7.277182 5.973751 4.413338 3.780067 2.421859 28 C 7.448058 6.309129 5.212714 4.271646 2.796001 29 C 6.485981 5.518661 4.950502 3.764364 2.421356 30 C 5.126645 4.133744 3.767913 2.485200 1.399609 31 C 8.826252 7.727455 6.624512 5.707398 4.231768 32 H 6.316481 7.332821 9.050963 9.468569 10.898729 33 H 5.016050 6.466419 8.799975 8.614029 9.790199 34 H 2.971212 3.096394 4.332391 4.714755 6.047629 35 H 4.850395 5.234663 6.645130 6.196283 6.860750 36 H 1.085227 2.126333 4.476436 3.904943 4.939079 37 H 4.931834 3.482611 1.080050 2.210053 2.943450 38 H 6.288679 4.841543 2.741226 2.737983 2.161548 39 H 8.219743 6.866712 5.076362 4.654756 3.404988 40 H 6.946439 6.154465 5.889949 4.632262 3.404487 41 H 4.473650 3.736782 4.030950 2.675085 2.145756 42 H 2.759264 4.155368 6.491049 6.216739 7.364352 43 H 3.070922 4.102889 6.084188 6.130023 7.410161 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925191 13.244530 13.626107 12.746482 11.371694 33 H 11.060851 12.184974 12.180625 11.044748 9.796985 34 H 7.017627 8.281356 8.690374 7.937574 6.609353 35 H 8.038229 8.858721 8.655793 7.581727 6.610509 36 H 6.244449 7.311354 7.309760 6.235526 4.948752 37 H 2.926240 4.256596 5.285913 5.303285 4.303235 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609018 9.726992 9.768400 8.695791 7.430425 43 H 8.481474 9.702584 9.978554 9.090944 7.778187 31 32 33 34 35 31 C 0.000000 32 H 15.036659 0.000000 33 H 13.469526 4.163366 0.000000 34 H 10.079694 5.524257 6.068539 0.000000 35 H 9.762651 8.060124 7.049516 4.189892 0.000000 36 H 8.627187 6.889809 4.887919 3.980461 5.092426 37 H 6.626447 9.743843 9.777981 5.032211 7.444350 38 H 4.584407 11.783616 11.266192 6.953029 8.479460 39 H 2.673774 14.058539 13.157750 9.085258 9.811633 40 H 2.675435 13.216641 11.232020 8.522280 7.679884 41 H 4.599264 10.741107 8.923796 6.170461 5.859678 42 H 11.075175 5.193274 2.573655 4.776636 6.230783 43 H 11.339723 4.807812 3.535398 4.762999 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585210 2.284110 0.000000 39 H 8.302912 4.712429 2.456400 0.000000 40 H 6.564849 6.320953 4.954605 4.299223 0.000000 41 H 4.165122 4.771864 4.293353 4.954500 2.479074 42 H 2.498139 7.499387 8.825802 10.684646 8.971263 43 H 3.209681 6.966420 8.491379 10.557103 9.544185 41 42 43 41 H 0.000000 42 H 6.631350 0.000000 43 H 7.174264 1.778603 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): 0.3240873 0.0641934 0.0618321 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 2862.2131257419 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 = 2862.1790335299 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000016 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3042. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1800 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3042. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2245 2154. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001272 -0.000000340 0.000000148 2 9 -0.000000270 -0.000001774 0.000000071 3 9 -0.000001204 0.000000757 -0.000000116 4 8 0.000000991 0.000000401 0.000000006 5 1 0.000001037 0.000000499 0.000000142 6 7 -0.000000103 0.000001544 -0.000000166 7 7 0.000000933 0.000000992 0.000000015 8 7 0.000000174 0.000001324 -0.000000037 9 7 -0.000000087 0.000000036 -0.000000021 10 7 -0.000000863 -0.000001028 -0.000000105 11 6 0.000000567 0.000000924 0.000000158 12 6 -0.000000194 0.000001422 0.000000087 13 6 0.000000224 0.000001333 -0.000000099 14 6 0.000000323 0.000000559 -0.000000006 15 6 -0.000000182 0.000000124 -0.000000100 16 6 -0.000000016 -0.000000650 -0.000000009 17 6 -0.000000531 -0.000001214 -0.000000003 18 6 -0.000001207 -0.000001042 -0.000000062 19 6 -0.000001191 -0.000000248 -0.000000106 20 6 -0.000000992 0.000000145 -0.000000094 21 6 -0.000000066 0.000000453 0.000000012 22 6 0.000000405 0.000000078 0.000000069 23 6 0.000001184 -0.000000466 0.000000062 24 6 0.000000460 -0.000000338 0.000000057 25 6 0.000000211 -0.000000450 0.000000019 26 6 0.000000695 -0.000000715 -0.000000001 27 6 0.000000321 -0.000000912 0.000000039 28 6 -0.000000333 -0.000000822 -0.000000110 29 6 -0.000000742 -0.000000467 -0.000000082 30 6 -0.000000501 -0.000000495 -0.000000078 31 6 -0.000000640 -0.000000848 0.000000238 32 1 0.000000936 0.000000827 0.000000009 33 1 -0.000000713 0.000001809 -0.000000093 34 1 0.000000520 -0.000000763 0.000000056 35 1 -0.000001539 -0.000001404 -0.000000035 36 1 -0.000000400 0.000000839 -0.000000040 37 1 0.000001540 -0.000000797 0.000000141 38 1 0.000001167 -0.000000801 0.000000105 39 1 0.000000657 -0.000001049 0.000000092 40 1 -0.000001305 -0.000000437 -0.000000066 41 1 -0.000000787 -0.000000207 -0.000000052 42 1 -0.000000347 0.000001530 -0.000000035 43 1 0.000000600 0.000001671 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001809 RMS 0.000000705 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 0.000000078 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= -9.55D-12 DEPred=-2.86D-11 R= 3.34D-01 Trust test= 3.34D-01 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.40010112D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487806D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29373 R2 3.24114 -0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 -0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 -0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 0.00000 0.00000 -0.00000 -0.00000 2.80237 R24 2.78317 -0.00000 0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 -0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 0.00000 0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 -0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54470 R30 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 -0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 0.00000 0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 -0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 -0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 -0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86620 0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 -0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 -0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 -0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 -0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A11 2.12358 0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 -0.00000 0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90441 0.00000 0.00000 -0.00000 -0.00000 1.90440 A18 1.95828 -0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A20 1.90840 -0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 0.00000 0.00000 0.00000 0.00000 1.97400 A22 2.01215 0.00000 0.00000 0.00000 0.00000 2.01216 A23 2.00480 -0.00000 0.00000 -0.00000 -0.00000 2.00480 A24 2.11733 -0.00000 0.00000 -0.00000 -0.00000 2.11733 A25 2.10779 0.00000 0.00000 -0.00000 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3.13519 -0.00000 0.00000 0.00000 0.00000 3.13519 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 0.00000 0.00000 0.00000 0.00000 3.12397 D100 -0.01126 0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 -0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13370 0.00000 0.00000 0.00000 0.00000 3.13371 D104 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 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 0.000046 0.000004 NO Predicted change in Energy=-4.184758D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.676029 5.266831 7.282256 2 9 0 -1.112117 8.030634 3.892305 3 9 0 3.895926 9.710001 3.958762 4 8 0 3.114757 5.646230 4.846697 5 1 0 3.306552 5.419894 3.914980 6 7 0 5.274052 7.430748 0.934966 7 7 0 4.410504 6.014509 2.459413 8 7 0 4.980434 7.078949 3.073765 9 7 0 2.050536 7.512670 8.466840 10 7 0 -0.484237 9.387407 15.401868 11 6 0 4.610218 6.276175 1.179748 12 6 0 5.484004 7.909623 2.148401 13 6 0 4.949463 7.185144 4.522120 14 6 0 3.544693 6.939803 5.041677 15 6 0 2.434327 8.036710 4.932862 16 6 0 1.071796 7.565210 4.585953 17 6 0 0.122050 8.444073 4.215746 18 6 0 0.362456 9.864362 4.399370 19 6 0 1.650042 10.255213 4.347656 20 6 0 2.671538 9.404777 4.441707 21 6 0 3.085530 7.562548 6.293823 22 6 0 2.306347 6.890279 7.353255 23 6 0 1.026455 5.483188 8.854816 24 6 0 1.324908 6.728182 9.334692 25 6 0 0.937759 7.281963 10.646714 26 6 0 0.400371 6.469930 11.652728 27 6 0 0.030923 7.006661 12.875450 28 6 0 0.201081 8.375263 13.112404 29 6 0 0.743913 9.195430 12.117779 30 6 0 1.108020 8.648372 10.897398 31 6 0 -0.177971 8.935571 14.378818 32 1 0 4.264318 5.609160 0.403769 33 1 0 5.980188 8.834837 2.399869 34 1 0 0.846367 6.508851 4.649456 35 1 0 -0.458738 10.489154 4.744813 36 1 0 3.720744 8.340000 6.705880 37 1 0 0.459451 4.694647 9.327274 38 1 0 0.277552 5.404651 11.490584 39 1 0 -0.383107 6.371232 13.650017 40 1 0 0.876386 10.255203 12.304003 41 1 0 1.529334 9.276655 10.121822 42 1 0 5.323233 8.167796 4.797195 43 1 0 5.598914 6.417463 4.951351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186920 0.000000 3 F 5.976229 5.282536 0.000000 4 O 2.854090 4.945980 4.232362 0.000000 5 H 3.744407 5.132360 4.330623 0.977809 0.000000 6 N 7.610282 7.063206 4.029586 4.811309 4.098179 7 N 5.594300 6.051222 4.021131 2.741115 1.921185 8 N 5.649271 6.220522 2.980236 2.945628 2.502397 9 N 2.566571 5.585430 5.343828 4.209703 5.164951 10 N 9.358097 11.606252 12.257021 11.762686 12.730272 11 C 6.846083 6.571242 4.474851 4.009956 3.148692 12 C 6.916755 6.823831 3.006785 4.244653 3.749780 13 C 4.691870 6.152583 2.793244 2.416558 2.486742 14 C 3.363174 4.919029 2.995007 1.377024 1.906904 15 C 3.710377 3.695953 2.425911 2.486927 2.940168 16 C 3.594120 2.338214 3.601278 2.814989 3.169656 17 C 4.681154 1.341161 3.988829 4.145157 4.401951 18 C 5.583350 2.407080 3.564180 5.056471 5.353096 19 C 5.787617 3.575698 2.343607 4.861807 5.129479 20 C 5.116869 4.062777 1.351120 3.806197 4.069395 21 C 2.869496 4.858666 3.274265 2.401521 3.209161 22 C 1.742964 4.996447 4.690435 2.912734 3.870940 23 C 1.715138 5.974068 7.076098 4.522455 5.441031 24 C 2.543880 6.103691 6.663483 4.951392 5.917078 25 C 3.990661 7.098206 7.705506 6.407428 7.375278 26 C 4.709116 8.059006 9.050640 7.373495 8.331939 27 C 6.084175 9.113284 10.087300 8.707564 9.671483 28 C 6.769671 9.319521 9.961053 9.179273 10.147451 29 C 6.299604 8.512344 8.761822 8.431272 9.386570 30 C 4.982640 7.374410 7.552757 7.046334 8.000673 31 C 8.201106 10.566858 11.214898 10.607693 11.575568 32 H 7.357311 6.851240 5.439722 4.589387 3.644413 33 H 7.422544 7.292112 2.745943 4.936079 4.594097 34 H 3.026977 2.593215 4.474844 2.434875 2.788870 35 H 6.186155 2.682908 4.493112 6.019482 6.368943 36 H 3.735965 5.600755 3.074776 3.328690 4.060504 37 H 2.447357 6.567916 8.110737 5.294500 6.158319 38 H 4.436751 8.158481 9.399842 7.228370 8.158728 39 H 6.782928 9.924616 11.107562 9.500480 10.454165 40 H 7.123287 8.925217 8.891452 9.047892 9.983067 41 H 4.915622 6.880168 6.616031 6.597006 7.520505 42 H 5.281403 6.500105 2.262425 3.352329 3.520834 43 H 4.705964 6.982968 3.837474 2.603226 2.706313 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193100 6.625943 6.152859 0.000000 10 N 15.693236 14.242263 13.681145 7.618026 0.000000 11 C 1.354117 1.321324 2.090169 7.821931 15.424070 12 C 1.321297 2.200134 1.341603 7.202010 14.610206 13 C 3.610174 2.432206 1.452574 4.906309 12.358963 14 C 4.482944 2.876436 2.439957 3.780532 11.382293 15 C 4.941093 3.756664 3.294876 3.593176 10.951825 16 C 5.568369 4.251331 4.219077 4.002746 11.078161 17 C 6.191403 5.232430 5.174126 4.760081 11.242188 18 C 6.484470 5.913670 5.553510 4.992432 11.045331 19 C 5.723418 5.400851 4.775245 4.964837 11.291759 20 C 4.792400 4.295045 3.551301 4.490813 11.405452 21 C 5.790022 4.342198 3.767400 2.407426 9.951373 22 C 7.091813 5.398531 5.049790 1.301108 8.877115 23 C 9.195601 7.255016 7.183380 2.306093 7.771036 24 C 9.308315 7.569656 7.258452 1.376635 6.866957 25 C 10.636899 8.983223 8.586850 2.458322 5.391331 26 C 11.812974 10.040200 9.744049 3.736340 4.832210 27 C 13.047812 11.342791 10.980706 4.875522 3.509434 28 C 13.225624 11.695239 11.193611 5.074034 2.595330 29 C 12.193915 10.809541 10.208907 4.227091 3.511474 30 C 10.866852 9.436271 8.869493 2.843548 4.834429 31 C 14.585136 13.101867 12.564251 6.476293 1.159563 32 H 2.149398 2.100321 3.130811 8.575389 16.179212 33 H 2.148496 3.228267 2.129973 7.348362 14.530867 34 H 5.852498 4.212332 4.460754 4.126753 11.210305 35 H 7.532175 6.996786 6.633738 5.386037 10.713884 36 H 6.045076 4.890415 4.045902 2.564186 9.715922 37 H 10.054723 8.032457 8.076544 3.348605 7.733901 38 H 11.852896 9.950642 9.785869 4.090263 5.633898 39 H 13.957025 12.179309 11.879627 5.838735 3.489487 40 H 12.512874 11.286692 10.589102 4.860446 3.493012 41 H 10.091016 8.812221 8.149547 2.474320 5.652045 42 H 3.932235 3.306803 2.067199 4.960446 12.152088 43 H 4.154952 2.790062 2.084565 5.113622 12.451450 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480340 2.538730 0.000000 14 C 4.060818 3.615595 1.517732 0.000000 15 C 4.681864 4.131574 2.686965 1.564595 0.000000 16 C 5.077822 5.052510 3.896771 2.591146 1.482953 17 C 5.836156 5.771491 4.998269 3.828769 2.454960 18 C 6.425304 5.926054 5.313559 4.369466 2.813819 19 C 5.884814 5.003777 4.510205 3.881148 2.424732 20 C 4.918029 3.924883 3.181537 2.682994 1.472789 21 C 5.489371 4.801840 2.599156 1.471908 1.581490 22 C 6.617941 6.182805 3.884370 2.622851 2.681228 23 C 8.507576 8.410311 6.087602 4.796173 4.887157 24 C 8.803447 8.386696 6.042107 4.837583 4.724316 25 C 10.204019 9.658345 7.322144 6.191092 5.954616 26 C 11.289095 10.874202 8.488306 7.335771 7.193634 27 C 12.581454 12.067353 9.695463 8.585979 8.361940 28 C 12.893213 12.179305 9.887188 8.853074 8.485688 29 C 11.962896 11.113517 8.911898 7.937470 7.471489 30 C 10.598369 9.810195 7.585637 6.568565 6.140757 31 C 14.290367 13.516420 11.247624 10.248098 9.841652 32 H 1.080138 3.134247 4.462507 4.878387 5.454774 33 H 3.148375 1.079563 2.878859 4.062258 4.430146 34 H 5.124411 5.452075 4.160407 2.760529 2.221777 35 H 7.493543 6.979363 6.341507 5.358495 3.797324 36 H 5.965624 4.905601 2.759030 2.181998 2.211434 37 H 9.279670 9.333725 7.032232 5.738100 5.863478 38 H 11.218061 10.984463 8.576503 7.390488 7.388040 39 H 13.433166 13.002954 10.602700 9.479156 9.311312 40 H 12.390448 11.395970 9.304457 8.417429 7.853827 41 H 9.922470 9.004645 6.886825 5.943940 5.411264 42 H 4.143977 2.666198 1.086726 2.175073 2.895058 43 H 3.901598 3.177463 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761751 2.373266 1.346595 0.000000 20 C 2.442127 2.733844 2.354755 1.332495 0.000000 21 C 2.640446 3.725280 4.037628 3.619205 2.644907 22 C 3.104450 4.126669 4.620533 4.559292 3.864347 23 C 4.749744 5.577254 6.283835 6.593601 6.128677 24 C 4.828582 5.531253 5.926157 6.116877 5.737497 25 C 6.068856 6.585836 6.784472 7.001835 6.783394 26 C 7.182601 7.699572 8.008421 8.321906 8.109892 27 C 8.373240 8.778663 8.950994 9.268112 9.157064 28 C 8.608989 8.897276 8.840838 9.080446 9.074362 29 C 7.713204 7.961996 7.756727 7.894239 7.917173 30 C 6.403818 6.757096 6.652733 6.765710 6.685258 31 C 9.966946 10.179372 10.037136 10.281405 10.348237 32 H 5.613287 6.302879 7.021118 6.631327 5.766160 33 H 5.521162 6.145558 6.051185 4.955957 3.929516 34 H 1.082010 2.111356 3.399436 3.843463 3.429402 35 H 3.304121 2.190795 1.088143 2.158567 3.326616 36 H 3.480131 4.377465 4.349916 3.676557 2.713127 37 H 5.576309 6.348209 7.142800 7.558703 7.137746 38 H 7.278240 7.885781 8.377443 8.742603 8.450967 39 H 9.257407 9.672504 9.916264 10.283624 10.164950 40 H 8.175729 8.322807 7.930958 7.993872 8.109345 41 H 5.812420 6.128245 5.869707 5.857742 5.795235 42 H 4.299121 5.240870 5.257937 4.248732 2.947537 43 H 4.684617 5.885941 6.293353 5.539528 4.213467 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888728 2.423368 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862027 3.587941 2.540543 1.475791 0.000000 26 C 6.092762 4.721748 3.032153 2.508935 1.400089 27 C 7.277186 5.973753 4.413338 3.780067 2.421860 28 C 7.448060 6.309130 5.212715 4.271647 2.796002 29 C 6.485980 5.518660 4.950505 3.764364 2.421356 30 C 5.126642 4.133742 3.767915 2.485200 1.399609 31 C 8.826254 7.727456 6.624514 5.707400 4.231769 32 H 6.316487 7.332822 9.050957 9.468566 10.898724 33 H 5.016039 6.466409 8.799963 8.614023 9.790197 34 H 2.971207 3.096378 4.332374 4.714716 6.047574 35 H 4.850391 5.234651 6.645120 6.196232 6.860664 36 H 1.085227 2.126336 4.476437 3.904951 4.939091 37 H 4.931832 3.482610 1.080050 2.210054 2.943451 38 H 6.288687 4.841548 2.741222 2.737985 2.161548 39 H 8.219748 6.866715 5.076361 4.654756 3.404989 40 H 6.946435 6.154462 5.889953 4.632262 3.404487 41 H 4.473643 3.736777 4.030953 2.675084 2.145756 42 H 2.759264 4.155369 6.491048 6.216749 7.364371 43 H 3.070920 4.102889 6.084184 6.130037 7.410188 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411825 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925187 13.244526 13.626101 12.746475 11.371687 33 H 11.060856 12.184981 12.180628 11.044744 9.796978 34 H 7.017567 8.281288 8.690303 7.937508 6.609295 35 H 8.038130 8.858599 8.655662 7.581604 6.610409 36 H 6.244465 7.311372 7.309776 6.235538 4.948762 37 H 2.926236 4.256594 5.285915 5.303290 4.303240 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147730 1.084042 2.155561 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390565 3.870474 3.394163 2.146468 1.083403 42 H 8.609045 9.727023 9.768428 8.695812 7.430440 43 H 8.481513 9.702629 9.978596 9.090975 7.778211 31 32 33 34 35 31 C 0.000000 32 H 15.036653 0.000000 33 H 13.469531 4.163366 0.000000 34 H 10.079618 5.524283 6.068523 0.000000 35 H 9.762505 8.060165 7.049488 4.189893 0.000000 36 H 8.627205 6.889815 4.887912 3.980455 5.092417 37 H 6.626449 9.743834 9.777968 5.032198 7.444349 38 H 4.584407 11.783616 11.266203 6.952973 8.479371 39 H 2.673774 14.058535 13.157762 9.085188 9.811507 40 H 2.675436 13.216632 11.232012 8.522214 7.679755 41 H 4.599265 10.741099 8.923781 6.170411 5.859591 42 H 11.075207 5.193275 2.573656 4.776636 6.230780 43 H 11.339771 4.807806 3.535410 4.763003 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585229 2.284098 0.000000 39 H 8.302932 4.712425 2.456400 0.000000 40 H 6.564858 6.320960 4.954605 4.299222 0.000000 41 H 4.165125 4.771871 4.293353 4.954500 2.479074 42 H 2.498140 7.499384 8.825833 10.684681 8.971281 43 H 3.209679 6.966411 8.491423 10.557155 9.544214 41 42 43 41 H 0.000000 42 H 6.631357 0.000000 43 H 7.174276 1.778603 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): 0.3240890 0.0641937 0.0618322 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 2862.2144137155 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 = 2862.1803214844 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000054 -0.000028 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3031. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1867 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3031. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1947 1826. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001187 -0.000000026 0.000000050 2 9 -0.000000198 -0.000001752 -0.000000014 3 9 -0.000001089 0.000000658 -0.000000045 4 8 0.000001020 0.000000276 0.000000167 5 1 0.000001003 0.000000606 -0.000000076 6 7 0.000000315 0.000001032 0.000000226 7 7 0.000000549 0.000000988 0.000000190 8 7 0.000000231 0.000001064 -0.000000215 9 7 0.000000196 0.000000040 0.000000034 10 7 -0.000000806 -0.000001074 0.000000017 11 6 0.000000553 0.000001316 -0.000000263 12 6 -0.000000402 0.000001899 -0.000000211 13 6 0.000000293 0.000001307 0.000000064 14 6 0.000000566 0.000000671 0.000000148 15 6 -0.000000486 -0.000000108 0.000000279 16 6 0.000000171 -0.000000766 -0.000000047 17 6 -0.000000525 -0.000001078 -0.000000065 18 6 -0.000001275 -0.000000847 -0.000000064 19 6 -0.000001576 -0.000000820 -0.000000005 20 6 -0.000000704 0.000000454 -0.000000210 21 6 -0.000000034 0.000000725 -0.000000271 22 6 0.000000257 -0.000000002 -0.000000046 23 6 0.000000829 -0.000000643 0.000000312 24 6 0.000000531 -0.000000424 -0.000000013 25 6 0.000000157 -0.000000644 0.000000007 26 6 0.000000532 -0.000000807 0.000000271 27 6 0.000000399 -0.000001185 -0.000000101 28 6 -0.000000342 -0.000000677 0.000000147 29 6 -0.000000685 -0.000000500 -0.000000248 30 6 -0.000000500 -0.000000040 0.000000074 31 6 -0.000000564 -0.000000877 -0.000000245 32 1 0.000000957 0.000000841 0.000000167 33 1 -0.000000700 0.000001702 -0.000000133 34 1 0.000000523 -0.000000682 0.000000093 35 1 -0.000001479 -0.000001468 -0.000000091 36 1 -0.000000363 0.000000658 -0.000000044 37 1 0.000001538 -0.000000718 0.000000099 38 1 0.000001204 -0.000000717 0.000000131 39 1 0.000000748 -0.000001052 0.000000051 40 1 -0.000001308 -0.000000463 -0.000000110 41 1 -0.000000893 -0.000000221 0.000000030 42 1 -0.000000315 0.000001547 -0.000000099 43 1 0.000000482 0.000001810 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001899 RMS 0.000000713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000087 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= 2.73D-11 DEPred=-4.18D-11 R=-6.52D-01 Trust test=-6.52D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.33876510D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487784D-03 Quartic linear search produced a step of -0.70409. Iteration 1 RMS(Cart)= 0.00003046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 -0.00000 -0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 -0.00000 -0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 -0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 -0.00000 0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 -0.00000 0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 -0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 -0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 -0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 -0.00000 0.00000 2.19126 R16 2.04117 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1.90881 A6 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 -0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 0.00000 -0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 -0.00000 0.00000 -0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 -0.00000 -0.00000 -0.00000 2.12359 A12 1.92772 -0.00000 -0.00000 0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 0.00000 0.00000 -0.00000 0.00000 2.14420 A15 1.92756 -0.00000 -0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 -0.00000 -0.00000 -0.00000 -0.00000 1.88721 A17 1.90440 0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 -0.00000 -0.00000 0.00000 0.00000 1.87749 A20 1.90840 -0.00000 -0.00000 0.00000 -0.00000 1.90840 A21 1.97400 -0.00000 -0.00000 0.00000 -0.00000 1.97400 A22 2.01216 -0.00000 -0.00000 0.00000 -0.00000 2.01216 A23 2.00480 0.00000 0.00000 -0.00000 -0.00000 2.00480 A24 2.11733 0.00000 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-0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 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 0.000030 0.000004 NO Predicted change in Energy=-4.011816D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675969 5.266855 7.282239 2 9 0 -1.112112 8.030618 3.892240 3 9 0 3.895924 9.709998 3.958758 4 8 0 3.114755 5.646230 4.846706 5 1 0 3.306545 5.419897 3.914987 6 7 0 5.274090 7.430744 0.934986 7 7 0 4.410500 6.014520 2.459424 8 7 0 4.980439 7.078952 3.073781 9 7 0 2.050524 7.512675 8.466842 10 7 0 -0.484179 9.387385 15.401903 11 6 0 4.610234 6.276182 1.179761 12 6 0 5.484034 7.909617 2.148423 13 6 0 4.949459 7.185148 4.522137 14 6 0 3.544685 6.939806 5.041683 15 6 0 2.434317 8.036708 4.932850 16 6 0 1.071792 7.565203 4.585923 17 6 0 0.122048 8.444061 4.215698 18 6 0 0.362447 9.864352 4.399322 19 6 0 1.650033 10.255205 4.347624 20 6 0 2.671532 9.404773 4.441691 21 6 0 3.085506 7.562556 6.293820 22 6 0 2.306318 6.890290 7.353250 23 6 0 1.026406 5.483208 8.854804 24 6 0 1.324887 6.728192 9.334691 25 6 0 0.937755 7.281966 10.646720 26 6 0 0.400393 6.469925 11.652742 27 6 0 0.030961 7.006650 12.875471 28 6 0 0.201109 8.375254 13.112425 29 6 0 0.743917 9.195428 12.117792 30 6 0 1.108008 8.648377 10.897404 31 6 0 -0.177926 8.935555 14.378846 32 1 0 4.264333 5.609172 0.403779 33 1 0 5.980229 8.834824 2.399896 34 1 0 0.846365 6.508844 4.649426 35 1 0 -0.458752 10.489143 4.744753 36 1 0 3.720713 8.340012 6.705880 37 1 0 0.459388 4.694675 9.327257 38 1 0 0.277584 5.404645 11.490598 39 1 0 -0.383050 6.371215 13.650044 40 1 0 0.876383 10.255202 12.304017 41 1 0 1.529303 9.276665 10.121823 42 1 0 5.323224 8.167802 4.797212 43 1 0 5.598908 6.417469 4.951374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186895 0.000000 3 F 5.976224 5.282534 0.000000 4 O 2.854094 4.945980 4.232362 0.000000 5 H 3.744407 5.132339 4.330617 0.977809 0.000000 6 N 7.610289 7.063198 4.029582 4.811316 4.098188 7 N 5.594301 6.051186 4.021112 2.741114 1.921186 8 N 5.649278 6.220509 2.980227 2.945630 2.502402 9 N 2.566571 5.585474 5.343833 4.209702 5.164949 10 N 9.358095 11.606354 12.257037 11.762685 12.730270 11 C 6.846086 6.571212 4.474835 4.009960 3.148696 12 C 6.916764 6.823832 3.006788 4.244660 3.749789 13 C 4.691881 6.152579 2.793241 2.416558 2.486747 14 C 3.363177 4.919029 2.995006 1.377024 1.906902 15 C 3.710365 3.695953 2.425912 2.486927 2.940158 16 C 3.594100 2.338214 3.601277 2.814989 3.169639 17 C 4.681131 1.341161 3.988828 4.145157 4.401933 18 C 5.583326 2.407080 3.564180 5.056472 5.353080 19 C 5.787597 3.575697 2.343607 4.861805 5.129465 20 C 5.116857 4.062777 1.351119 3.806197 4.069385 21 C 2.869497 4.858669 3.274264 2.401521 3.209158 22 C 1.742964 4.996459 4.690435 2.912734 3.870938 23 C 1.715139 5.974077 7.076097 4.522458 5.441032 24 C 2.543880 6.103732 6.663487 4.951392 5.917076 25 C 3.990660 7.098270 7.705514 6.407428 7.375276 26 C 4.709115 8.059083 9.050646 7.373490 8.331934 27 C 6.084174 9.113372 10.087309 8.707560 9.671479 28 C 6.769669 9.319610 9.961066 9.179271 10.147449 29 C 6.299602 8.512422 8.761837 8.431274 9.386571 30 C 4.982639 7.374475 7.552770 7.046337 8.000674 31 C 8.201105 10.566954 11.214912 10.607691 11.575566 32 H 7.357311 6.851199 5.439703 4.589390 3.644415 33 H 7.422556 7.292129 2.745962 4.936087 4.594106 34 H 3.026960 2.593214 4.474843 2.434876 2.788851 35 H 6.186127 2.682910 4.493112 6.019481 6.368926 36 H 3.735969 5.600758 3.074775 3.328689 4.060503 37 H 2.447357 6.567917 8.110736 5.294504 6.158321 38 H 4.436750 8.158555 9.399844 7.228361 8.158720 39 H 6.782928 9.924710 11.107570 9.500474 10.454159 40 H 7.123286 8.925294 8.891469 9.047896 9.983070 41 H 4.915620 6.880219 6.616045 6.597013 7.520509 42 H 5.281413 6.500103 2.262424 3.352329 3.520837 43 H 4.705985 6.982965 3.837471 2.603225 2.706322 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193103 6.625936 6.152855 0.000000 10 N 15.693240 14.242256 13.681137 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821929 15.424070 12 C 1.321297 2.200134 1.341604 7.202012 14.610205 13 C 3.610174 2.432207 1.452574 4.906302 12.358947 14 C 4.482947 2.876430 2.439957 3.780531 11.382291 15 C 4.941095 3.756645 3.294871 3.593189 10.951849 16 C 5.568368 4.251303 4.219068 4.002776 11.078214 17 C 6.191398 5.232397 5.174114 4.760118 11.242266 18 C 6.484466 5.913640 5.553500 4.992465 11.045409 19 C 5.723414 5.400822 4.775234 4.964859 11.291814 20 C 4.792398 4.295021 3.551292 4.490827 11.405484 21 C 5.790024 4.342191 3.767399 2.407426 9.951373 22 C 7.091817 5.398526 5.049789 1.301108 8.877115 23 C 9.195609 7.255016 7.183384 2.306094 7.771034 24 C 9.308320 7.569652 7.258449 1.376635 6.866956 25 C 10.636903 8.983217 8.586845 2.458322 5.391331 26 C 11.812975 10.040191 9.744039 3.736337 4.832209 27 C 13.047813 11.342782 10.980696 4.875521 3.509434 28 C 13.225628 11.695232 11.193604 5.074034 2.595330 29 C 12.193922 10.809537 10.208905 4.227093 3.511474 30 C 10.866859 9.436268 8.869492 2.843551 4.834429 31 C 14.585140 13.101859 12.564243 6.476293 1.159563 32 H 2.149398 2.100321 3.130811 8.575387 16.179214 33 H 2.148496 3.228266 2.129973 7.348367 14.530866 34 H 5.852496 4.212306 4.460746 4.126784 11.210357 35 H 7.532171 6.996755 6.633728 5.386072 10.713979 36 H 6.045077 4.890409 4.045901 2.564178 9.715911 37 H 10.054732 8.032460 8.076549 3.348605 7.733897 38 H 11.852893 9.950630 9.785855 4.090257 5.633898 39 H 13.957024 12.179299 11.879614 5.838732 3.489487 40 H 12.512883 11.286690 10.589102 4.860449 3.493012 41 H 10.091027 8.812221 8.149550 2.474326 5.652045 42 H 3.932234 3.306802 2.067198 4.960437 12.152069 43 H 4.154949 2.790071 2.084566 5.113611 12.451422 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615600 1.517732 0.000000 15 C 4.681853 4.131581 2.686965 1.564595 0.000000 16 C 5.077803 5.052515 3.896769 2.591146 1.482953 17 C 5.836131 5.771494 4.998266 3.828770 2.454960 18 C 6.425280 5.926060 5.313557 4.369466 2.813819 19 C 5.884791 5.003782 4.510201 3.881146 2.424731 20 C 4.918011 3.924887 3.181534 2.682993 1.472790 21 C 5.489367 4.801844 2.599157 1.471908 1.581489 22 C 6.617940 6.182810 3.884371 2.622851 2.681230 23 C 8.507579 8.410318 6.087606 4.796175 4.887156 24 C 8.803448 8.386699 6.042103 4.837582 4.724325 25 C 10.204019 9.658346 7.322135 6.191091 5.954632 26 C 11.289093 10.874199 8.488290 7.335766 7.193650 27 C 12.581452 12.067349 9.695446 8.585975 8.361959 28 C 12.893213 12.179304 9.887175 8.853072 8.485710 29 C 11.962898 11.113521 8.911890 7.937472 7.471511 30 C 10.598371 9.810201 7.585632 6.568568 6.140776 31 C 14.290367 13.516419 11.247609 10.248096 9.841675 32 H 1.080138 3.134247 4.462508 4.878384 5.454757 33 H 3.148375 1.079562 2.878858 4.062266 4.430162 34 H 5.124394 5.452078 4.160406 2.760530 2.221777 35 H 7.493519 6.979368 6.341505 5.358495 3.797323 36 H 5.965620 4.905604 2.759032 2.181998 2.211434 37 H 9.279676 9.333734 7.032238 5.738102 5.863476 38 H 11.218056 10.984454 8.576482 7.390478 7.388052 39 H 13.433163 13.002947 10.602680 9.479150 9.311331 40 H 12.390452 11.395977 9.304452 8.417433 7.853850 41 H 9.922474 9.004656 6.886827 5.943946 5.411283 42 H 4.143976 2.666197 1.086726 2.175073 2.895059 43 H 3.901602 3.177457 1.093325 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640448 3.725282 4.037628 3.619202 2.644905 22 C 3.104458 4.126678 4.620538 4.559293 3.864348 23 C 4.749748 5.577259 6.283835 6.593598 6.128677 24 C 4.828607 5.531285 5.926184 6.116893 5.737507 25 C 6.068892 6.585885 6.784518 7.001864 6.783412 26 C 7.182642 7.699630 8.008475 8.321940 8.109911 27 C 8.373286 8.778730 8.951058 9.268154 9.157088 28 C 8.609036 8.897344 8.840906 9.080492 9.074389 29 C 7.713248 7.962058 7.756788 7.894282 7.917200 30 C 6.403856 6.757148 6.652784 6.765745 6.685281 31 C 9.966996 10.179446 10.037210 10.281456 10.348267 32 H 5.613261 6.302844 7.021085 6.631297 5.766137 33 H 5.521177 6.145577 6.051207 4.955979 3.929535 34 H 1.082010 2.111355 3.399436 3.843461 3.429401 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480133 4.377467 4.349916 3.676555 2.713126 37 H 5.576309 6.348207 7.142794 7.558696 7.137742 38 H 7.278277 7.885836 8.377492 8.742632 8.450982 39 H 9.257454 9.672574 9.916331 10.283668 10.164975 40 H 8.175772 8.322869 7.931021 7.993918 8.109375 41 H 5.812453 6.128287 5.869749 5.857772 5.795257 42 H 4.299121 5.240869 5.257937 4.248731 2.947536 43 H 4.684616 5.885940 6.293352 5.539525 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032154 2.508934 1.400089 27 C 7.277183 5.973752 4.413337 3.780067 2.421860 28 C 7.448060 6.309130 5.212713 4.271647 2.796002 29 C 6.485982 5.518661 4.950502 3.764364 2.421356 30 C 5.126645 4.133744 3.767913 2.485200 1.399609 31 C 8.826254 7.727456 6.624512 5.707399 4.231768 32 H 6.316481 7.332819 9.050959 9.468566 10.898725 33 H 5.016048 6.466417 8.799973 8.614029 9.790200 34 H 2.971211 3.096390 4.332384 4.714743 6.047612 35 H 4.850390 5.234655 6.645118 6.196261 6.860716 36 H 1.085227 2.126334 4.476437 3.904945 4.939083 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288680 4.841544 2.741225 2.737983 2.161548 39 H 8.219744 6.866713 5.076362 4.654756 3.404989 40 H 6.946440 6.154465 5.889949 4.632262 3.404487 41 H 4.473649 3.736781 4.030950 2.675085 2.145756 42 H 2.759264 4.155369 6.491050 6.216742 7.364359 43 H 3.070924 4.102892 6.084191 6.130031 7.410174 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925187 13.244526 13.626103 12.746477 11.371689 33 H 11.060853 12.184977 12.180629 11.044751 9.796986 34 H 7.017609 8.281335 8.690351 7.937552 6.609333 35 H 8.038193 8.858676 8.655742 7.581676 6.610466 36 H 6.244453 7.311360 7.309766 6.235532 4.948757 37 H 2.926239 4.256595 5.285912 5.303284 4.303235 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871143 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609026 9.727003 9.768411 8.695801 7.430433 43 H 8.481488 9.702602 9.978573 9.090960 7.778201 31 32 33 34 35 31 C 0.000000 32 H 15.036655 0.000000 33 H 13.469531 4.163366 0.000000 34 H 10.079669 5.524259 6.068536 0.000000 35 H 9.762594 8.060131 7.049511 4.189892 0.000000 36 H 8.627194 6.889810 4.887918 3.980459 5.092417 37 H 6.626446 9.743838 9.777978 5.032203 7.444339 38 H 4.584407 11.783613 11.266195 6.953014 8.479429 39 H 2.673774 14.058535 13.157755 9.085237 9.811588 40 H 2.675435 13.216636 11.232022 8.522257 7.679829 41 H 4.599264 10.741102 8.923795 6.170443 5.859637 42 H 11.075188 5.193274 2.573655 4.776636 6.230780 43 H 11.339744 4.807812 3.535399 4.763002 7.301812 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585214 2.284109 0.000000 39 H 8.302918 4.712428 2.456400 0.000000 40 H 6.564854 6.320953 4.954605 4.299223 0.000000 41 H 4.165125 4.771864 4.293353 4.954500 2.479074 42 H 2.498141 7.499388 8.825810 10.684658 8.971273 43 H 3.209684 6.966423 8.491393 10.557122 9.544202 41 42 43 41 H 0.000000 42 H 6.631357 0.000000 43 H 7.174275 1.778603 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): 0.3240883 0.0641935 0.0618321 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 2862.2138804251 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 = 2862.1797881933 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000005 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000038 0.000020 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2282. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 2239 2156. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2282. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1947 1826. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001185 -0.000000242 0.000000151 2 9 -0.000000212 -0.000001792 0.000000018 3 9 -0.000001163 0.000000728 -0.000000087 4 8 0.000000916 0.000000484 0.000000076 5 1 0.000001129 0.000000472 0.000000043 6 7 0.000000083 0.000001289 -0.000000062 7 7 0.000000798 0.000001026 0.000000034 8 7 0.000000296 0.000001205 -0.000000011 9 7 -0.000000011 0.000000031 -0.000000081 10 7 -0.000000814 -0.000001022 0.000000015 11 6 0.000000572 0.000001029 0.000000010 12 6 -0.000000376 0.000001614 0.000000002 13 6 0.000000129 0.000001359 -0.000000046 14 6 0.000000332 0.000000631 0.000000009 15 6 -0.000000172 0.000000053 0.000000015 16 6 -0.000000064 -0.000000622 -0.000000052 17 6 -0.000000564 -0.000001111 -0.000000001 18 6 -0.000001147 -0.000001014 -0.000000061 19 6 -0.000001459 -0.000000493 -0.000000078 20 6 -0.000000884 0.000000326 -0.000000079 21 6 0.000000092 0.000000458 0.000000008 22 6 0.000000327 0.000000126 0.000000034 23 6 0.000001087 -0.000000541 0.000000096 24 6 0.000000481 -0.000000363 0.000000029 25 6 0.000000207 -0.000000491 0.000000028 26 6 0.000000506 -0.000000719 0.000000122 27 6 0.000000369 -0.000000699 0.000000066 28 6 -0.000000339 -0.000000733 0.000000094 29 6 -0.000000805 -0.000000643 0.000000110 30 6 -0.000000432 -0.000000338 0.000000036 31 6 -0.000000542 -0.000001046 -0.000000352 32 1 0.000000951 0.000000833 0.000000041 33 1 -0.000000678 0.000001806 -0.000000104 34 1 0.000000518 -0.000000825 0.000000048 35 1 -0.000001514 -0.000001429 -0.000000081 36 1 -0.000000346 0.000000735 -0.000000032 37 1 0.000001522 -0.000000787 0.000000139 38 1 0.000001144 -0.000000804 0.000000081 39 1 0.000000685 -0.000001040 0.000000021 40 1 -0.000001257 -0.000000490 -0.000000095 41 1 -0.000000792 -0.000000206 -0.000000058 42 1 -0.000000288 0.000001551 -0.000000063 43 1 0.000000530 0.000001694 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001806 RMS 0.000000700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000064 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= -6.09D-11 DEPred=-4.01D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-7.20121087D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487808D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29373 R2 3.24114 0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 0.00000 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0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 -0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 -0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86620 -0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 -0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 -0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A11 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 -0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 -0.00000 0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 -0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90441 -0.00000 0.00000 -0.00000 -0.00000 1.90440 A18 1.95828 -0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 0.00000 0.00000 0.00000 0.00000 1.97400 A22 2.01216 -0.00000 0.00000 0.00000 0.00000 2.01216 A23 2.00480 -0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11732 0.00000 0.00000 0.00000 0.00000 2.11732 A25 2.10779 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00717 D96 3.13519 -0.00000 0.00000 0.00000 0.00000 3.13519 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 0.00000 0.00000 3.12397 D100 -0.01126 0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.459350D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675986 5.266848 7.282244 2 9 0 -1.112117 8.030612 3.892254 3 9 0 3.895916 9.710002 3.958755 4 8 0 3.114758 5.646231 4.846703 5 1 0 3.306555 5.419896 3.914986 6 7 0 5.274083 7.430745 0.934982 7 7 0 4.410509 6.014516 2.459424 8 7 0 4.980440 7.078955 3.073778 9 7 0 2.050523 7.512675 8.466840 10 7 0 -0.484183 9.387391 15.401897 11 6 0 4.610239 6.276177 1.179760 12 6 0 5.484025 7.909623 2.148417 13 6 0 4.949459 7.185153 4.522134 14 6 0 3.544686 6.939808 5.041680 15 6 0 2.434317 8.036709 4.932851 16 6 0 1.071791 7.565201 4.585928 17 6 0 0.122044 8.444058 4.215708 18 6 0 0.362441 9.864348 4.399332 19 6 0 1.650026 10.255205 4.347630 20 6 0 2.671526 9.404774 4.441693 21 6 0 3.085509 7.562556 6.293820 22 6 0 2.306323 6.890288 7.353250 23 6 0 1.026420 5.483202 8.854807 24 6 0 1.324890 6.728190 9.334690 25 6 0 0.937755 7.281966 10.646718 26 6 0 0.400368 6.469931 11.652732 27 6 0 0.030935 7.006657 12.875459 28 6 0 0.201106 8.375256 13.112421 29 6 0 0.743937 9.195425 12.117797 30 6 0 1.108030 8.648372 10.897409 31 6 0 -0.177929 8.935559 14.378841 32 1 0 4.264342 5.609163 0.403780 33 1 0 5.980212 8.834834 2.399888 34 1 0 0.846366 6.508841 4.649430 35 1 0 -0.458758 10.489138 4.744766 36 1 0 3.720716 8.340012 6.705879 37 1 0 0.459409 4.694665 9.327263 38 1 0 0.277539 5.404654 11.490582 39 1 0 -0.383095 6.371227 13.650026 40 1 0 0.876421 10.255196 12.304027 41 1 0 1.529343 9.276656 10.121835 42 1 0 5.323222 8.167807 4.797208 43 1 0 5.598910 6.417476 4.951371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186901 0.000000 3 F 5.976227 5.282534 0.000000 4 O 2.854095 4.945980 4.232362 0.000000 5 H 3.744409 5.132350 4.330620 0.977809 0.000000 6 N 7.610288 7.063204 4.029586 4.811313 4.098183 7 N 5.594302 6.051202 4.021121 2.741114 1.921185 8 N 5.649277 6.220515 2.980232 2.945629 2.502399 9 N 2.566571 5.585462 5.343833 4.209703 5.164950 10 N 9.358096 11.606335 12.257032 11.762685 12.730272 11 C 6.846086 6.571227 4.474843 4.009958 3.148694 12 C 6.916762 6.823833 3.006789 4.244657 3.749784 13 C 4.691879 6.152581 2.793244 2.416558 2.486744 14 C 3.363177 4.919029 2.995007 1.377024 1.906903 15 C 3.710369 3.695953 2.425911 2.486927 2.940163 16 C 3.594106 2.338214 3.601277 2.814989 3.169648 17 C 4.681137 1.341161 3.988828 4.145157 4.401943 18 C 5.583332 2.407081 3.564180 5.056471 5.353088 19 C 5.787602 3.575697 2.343607 4.861805 5.129472 20 C 5.116861 4.062777 1.351119 3.806197 4.069390 21 C 2.869497 4.858668 3.274265 2.401521 3.209159 22 C 1.742964 4.996455 4.690436 2.912735 3.870940 23 C 1.715138 5.974075 7.076098 4.522459 5.441034 24 C 2.543880 6.103722 6.663487 4.951393 5.917079 25 C 3.990661 7.098255 7.705513 6.407429 7.375278 26 C 4.709116 8.059054 9.050646 7.373494 8.331938 27 C 6.084175 9.113343 10.087307 8.707563 9.671482 28 C 6.769671 9.319593 9.961062 9.179272 10.147452 29 C 6.299603 8.512419 8.761833 8.431273 9.386572 30 C 4.982640 7.374475 7.552767 7.046336 8.000675 31 C 8.201106 10.566936 11.214908 10.607692 11.575568 32 H 7.357312 6.851218 5.439713 4.589389 3.644414 33 H 7.422553 7.292124 2.745956 4.936084 4.594102 34 H 3.026967 2.593214 4.474843 2.434874 2.788859 35 H 6.186133 2.682909 4.493112 6.019481 6.368935 36 H 3.735968 5.600758 3.074777 3.328689 4.060503 37 H 2.447357 6.567919 8.110738 5.294504 6.158323 38 H 4.436750 8.158516 9.399845 7.228367 8.158726 39 H 6.782928 9.924673 11.107569 9.500478 10.454164 40 H 7.123287 8.925299 8.891464 9.047893 9.983069 41 H 4.915622 6.880233 6.616041 6.597009 7.520508 42 H 5.281411 6.500104 2.262426 3.352329 3.520835 43 H 4.705979 6.982966 3.837473 2.603226 2.706317 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193103 6.625939 6.152856 0.000000 10 N 15.693238 14.242258 13.681136 7.618025 0.000000 11 C 1.354117 1.321324 2.090169 7.821931 15.424071 12 C 1.321297 2.200134 1.341604 7.202011 14.610203 13 C 3.610174 2.432207 1.452574 4.906303 12.358947 14 C 4.482946 2.876432 2.439957 3.780531 11.382290 15 C 4.941096 3.756653 3.294873 3.593186 10.951844 16 C 5.568370 4.251315 4.219072 4.002768 11.078204 17 C 6.191404 5.232413 5.174121 4.760108 11.242251 18 C 6.484472 5.913654 5.553506 4.992455 11.045392 19 C 5.723420 5.400836 4.775241 4.964852 11.291800 20 C 4.792402 4.295032 3.551297 4.490823 11.405476 21 C 5.790024 4.342194 3.767400 2.407426 9.951371 22 C 7.091817 5.398529 5.049790 1.301108 8.877114 23 C 9.195607 7.255018 7.183383 2.306093 7.771036 24 C 9.308320 7.569654 7.258450 1.376635 6.866956 25 C 10.636903 8.983220 8.586847 2.458322 5.391331 26 C 11.812977 10.040196 9.744045 3.736339 4.832209 27 C 13.047814 11.342787 10.980700 4.875522 3.509434 28 C 13.225628 11.695235 11.193604 5.074033 2.595330 29 C 12.193919 10.809537 10.208902 4.227091 3.511473 30 C 10.866857 9.436269 8.869489 2.843548 4.834429 31 C 14.585138 13.101861 12.564243 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575389 16.179216 33 H 2.148496 3.228267 2.129973 7.348365 14.530863 34 H 5.852496 4.212315 4.460748 4.126778 11.210350 35 H 7.532178 6.996770 6.633734 5.386061 10.713959 36 H 6.045078 4.890411 4.045902 2.564179 9.715910 37 H 10.054730 8.032460 8.076548 3.348605 7.733901 38 H 11.852898 9.950638 9.785864 4.090262 5.633897 39 H 13.957026 12.179304 11.879621 5.838734 3.489487 40 H 12.512879 11.286689 10.589096 4.860446 3.493012 41 H 10.091022 8.812219 8.149543 2.474321 5.652045 42 H 3.932234 3.306802 2.067198 4.960439 12.152069 43 H 4.154950 2.790067 2.084566 5.113612 12.451422 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480340 2.538729 0.000000 14 C 4.060817 3.615598 1.517732 0.000000 15 C 4.681859 4.131579 2.686965 1.564594 0.000000 16 C 5.077812 5.052514 3.896770 2.591145 1.482953 17 C 5.836144 5.771495 4.998267 3.828769 2.454961 18 C 6.425294 5.926061 5.313559 4.369466 2.813819 19 C 5.884804 5.003783 4.510203 3.881147 2.424731 20 C 4.918021 3.924887 3.181536 2.682993 1.472789 21 C 5.489370 4.801843 2.599157 1.471908 1.581490 22 C 6.617941 6.182808 3.884371 2.622852 2.681230 23 C 8.507580 8.410316 6.087605 4.796175 4.887157 24 C 8.803449 8.386698 6.042104 4.837583 4.724324 25 C 10.204021 9.658346 7.322136 6.191091 5.954629 26 C 11.289096 10.874202 8.488298 7.335770 7.193645 27 C 12.581455 12.067351 9.695452 8.585977 8.361954 28 C 12.893214 12.179303 9.887175 8.853073 8.485706 29 C 11.962898 11.113516 8.911886 7.937470 7.471509 30 C 10.598371 9.810196 7.585626 6.568565 6.140775 31 C 14.290367 13.516417 11.247609 10.248095 9.841671 32 H 1.080138 3.134247 4.462507 4.878386 5.454765 33 H 3.148375 1.079563 2.878859 4.062263 4.430156 34 H 5.124400 5.452076 4.160406 2.760529 2.221777 35 H 7.493533 6.979370 6.341506 5.358495 3.797324 36 H 5.965622 4.905603 2.759031 2.181998 2.211435 37 H 9.279675 9.333732 7.032236 5.738102 5.863478 38 H 11.218061 10.984462 8.576496 7.390485 7.388047 39 H 13.433166 13.002952 10.602689 9.479154 9.311325 40 H 12.390451 11.395970 9.304443 8.417429 7.853849 41 H 9.922474 9.004647 6.886815 5.943941 5.411284 42 H 4.143976 2.666197 1.086726 2.175073 2.895058 43 H 3.901600 3.177460 1.093325 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761750 2.373265 1.346594 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640447 3.725281 4.037627 3.619202 2.644906 22 C 3.104456 4.126675 4.620535 4.559292 3.864348 23 C 4.749748 5.577258 6.283834 6.593598 6.128677 24 C 4.828601 5.531276 5.926176 6.116888 5.737505 25 C 6.068885 6.585873 6.784506 7.001856 6.783408 26 C 7.182628 7.699607 8.008453 8.321926 8.109904 27 C 8.373272 8.778708 8.951035 9.268138 9.157080 28 C 8.609028 8.897330 8.840890 9.080481 9.074382 29 C 7.713246 7.962054 7.756784 7.894277 7.917196 30 C 6.403856 6.757147 6.652782 6.765743 6.685278 31 C 9.966987 10.179431 10.037193 10.281443 10.348260 32 H 5.613273 6.302862 7.021103 6.631313 5.766149 33 H 5.521172 6.145571 6.051201 4.955973 3.929530 34 H 1.082010 2.111356 3.399436 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480133 4.377467 4.349916 3.676555 2.713127 37 H 5.576312 6.348209 7.142796 7.558698 7.137744 38 H 7.278259 7.885806 8.377464 8.742615 8.450975 39 H 9.257437 9.672546 9.916303 10.283649 10.164965 40 H 8.175774 8.322872 7.931023 7.993917 8.109372 41 H 5.812460 6.128298 5.869760 5.857778 5.795257 42 H 4.299121 5.240870 5.257938 4.248732 2.947537 43 H 4.684616 5.885940 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540543 1.475791 0.000000 26 C 6.092762 4.721748 3.032154 2.508935 1.400089 27 C 7.277185 5.973753 4.413338 3.780067 2.421860 28 C 7.448059 6.309130 5.212715 4.271647 2.796002 29 C 6.485979 5.518660 4.950505 3.764364 2.421356 30 C 5.126642 4.133743 3.767915 2.485200 1.399609 31 C 8.826252 7.727456 6.624513 5.707399 4.231768 32 H 6.316484 7.332821 9.050960 9.468568 10.898727 33 H 5.016045 6.466415 8.799970 8.614027 9.790199 34 H 2.971211 3.096388 4.332384 4.714739 6.047606 35 H 4.850390 5.234652 6.645118 6.196252 6.860702 36 H 1.085227 2.126334 4.476437 3.904946 4.939084 37 H 4.931833 3.482611 1.080050 2.210054 2.943451 38 H 6.288686 4.841548 2.741223 2.737985 2.161548 39 H 8.219747 6.866715 5.076361 4.654756 3.404989 40 H 6.946435 6.154462 5.889952 4.632262 3.404487 41 H 4.473643 3.736778 4.030953 2.675084 2.145756 42 H 2.759264 4.155369 6.491050 6.216744 7.364361 43 H 3.070922 4.102890 6.084188 6.130031 7.410175 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411825 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925189 13.244528 13.626105 12.746479 11.371692 33 H 11.060856 12.184980 12.180626 11.044743 9.796979 34 H 7.017597 8.281323 8.690345 7.937552 6.609335 35 H 8.038166 8.858648 8.655724 7.581672 6.610466 36 H 6.244459 7.311364 7.309766 6.235528 4.948752 37 H 2.926236 4.256595 5.285915 5.303289 4.303239 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155561 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609035 9.727010 9.768412 8.695796 7.430427 43 H 8.481499 9.702611 9.978573 9.090953 7.778192 31 32 33 34 35 31 C 0.000000 32 H 15.036656 0.000000 33 H 13.469528 4.163366 0.000000 34 H 10.079662 5.524267 6.068530 0.000000 35 H 9.762575 8.060149 7.049505 4.189893 0.000000 36 H 8.627194 6.889813 4.887916 3.980459 5.092417 37 H 6.626449 9.743838 9.777975 5.032206 7.444342 38 H 4.584407 11.783616 11.266203 6.952996 8.479395 39 H 2.673773 14.058537 13.157760 9.085221 9.811553 40 H 2.675435 13.216638 11.232011 8.522261 7.679834 41 H 4.599264 10.741104 8.923783 6.170452 5.859652 42 H 11.075189 5.193275 2.573656 4.776636 6.230781 43 H 11.339745 4.807809 3.535404 4.763002 7.301812 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585225 2.284099 0.000000 39 H 8.302925 4.712425 2.456400 0.000000 40 H 6.564846 6.320959 4.954605 4.299222 0.000000 41 H 4.165114 4.771870 4.293353 4.954500 2.479074 42 H 2.498140 7.499387 8.825825 10.684669 8.971263 43 H 3.209681 6.966418 8.491412 10.557136 9.544189 41 42 43 41 H 0.000000 42 H 6.631343 0.000000 43 H 7.174258 1.778603 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): 0.3240881 0.0641935 0.0618321 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 2862.2137667685 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 = 2862.1796745471 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000019 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3030. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2239 2156. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3030. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2245 2154. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001198 -0.000000108 0.000000012 2 9 -0.000000254 -0.000001778 0.000000003 3 9 -0.000001088 0.000000717 -0.000000059 4 8 0.000000996 0.000000287 0.000000124 5 1 0.000000998 0.000000555 0.000000003 6 7 0.000000095 0.000001212 0.000000111 7 7 0.000000595 0.000000987 0.000000151 8 7 0.000000207 0.000001187 -0.000000142 9 7 0.000000214 0.000000015 0.000000096 10 7 -0.000000814 -0.000001092 -0.000000069 11 6 0.000000636 0.000001250 -0.000000165 12 6 -0.000000213 0.000001656 -0.000000185 13 6 0.000000249 0.000001327 0.000000077 14 6 0.000000459 0.000000635 0.000000087 15 6 -0.000000477 0.000000054 0.000000165 16 6 0.000000137 -0.000000739 0.000000056 17 6 -0.000000433 -0.000001089 -0.000000075 18 6 -0.000001304 -0.000000946 -0.000000098 19 6 -0.000001458 -0.000000532 -0.000000054 20 6 -0.000000829 0.000000209 -0.000000140 21 6 -0.000000054 0.000000562 -0.000000197 22 6 0.000000307 0.000000027 -0.000000022 23 6 0.000000927 -0.000000574 0.000000214 24 6 0.000000511 -0.000000368 0.000000022 25 6 0.000000169 -0.000000588 0.000000019 26 6 0.000000682 -0.000000816 0.000000121 27 6 0.000000414 -0.000001312 -0.000000066 28 6 -0.000000325 -0.000000760 -0.000000014 29 6 -0.000000678 -0.000000350 -0.000000384 30 6 -0.000000550 -0.000000217 -0.000000055 31 6 -0.000000679 -0.000000705 0.000000261 32 1 0.000000942 0.000000848 0.000000144 33 1 -0.000000684 0.000001708 -0.000000103 34 1 0.000000540 -0.000000670 0.000000086 35 1 -0.000001488 -0.000001449 -0.000000079 36 1 -0.000000391 0.000000722 -0.000000054 37 1 0.000001514 -0.000000725 0.000000087 38 1 0.000001245 -0.000000727 0.000000157 39 1 0.000000775 -0.000001081 0.000000128 40 1 -0.000001371 -0.000000404 -0.000000104 41 1 -0.000000936 -0.000000205 -0.000000007 42 1 -0.000000325 0.000001520 -0.000000094 43 1 0.000000540 0.000001757 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001778 RMS 0.000000709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000542 RMS 0.000000107 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= 5.23D-11 DEPred=-1.46D-11 R=-3.58D+00 Trust test=-3.58D+00 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-2.74137956D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487803D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 -0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 -0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95665 -0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 -0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80238 -0.00000 0.00000 -0.00000 -0.00000 2.80238 R24 2.78317 -0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 -0.00000 0.00000 -0.00001 -0.00001 2.98858 R26 2.54340 0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 -0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54469 -0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 -0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 -0.00000 0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 -0.00000 0.00000 0.00000 0.00000 2.79109 R33 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12358 A12 1.92772 -0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 -0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90440 0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 -0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 -0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01216 0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11732 0.00000 0.00000 -0.00000 -0.00000 2.11732 A25 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3.13519 0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12397 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 0.00000 -0.00000 -0.00000 -0.01127 D101 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-8.302621D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675907 5.266877 7.282223 2 9 0 -1.112103 8.030609 3.892164 3 9 0 3.895929 9.709995 3.958761 4 8 0 3.114747 5.646231 4.846711 5 1 0 3.306533 5.419903 3.914990 6 7 0 5.274127 7.430738 0.935007 7 7 0 4.410497 6.014529 2.459435 8 7 0 4.980445 7.078952 3.073799 9 7 0 2.050509 7.512680 8.466844 10 7 0 -0.484117 9.387361 15.401941 11 6 0 4.610250 6.276188 1.179774 12 6 0 5.484062 7.909610 2.148446 13 6 0 4.949453 7.185149 4.522155 14 6 0 3.544675 6.939808 5.041688 15 6 0 2.434308 8.036710 4.932841 16 6 0 1.071789 7.565202 4.585892 17 6 0 0.122050 8.444056 4.215645 18 6 0 0.362443 9.864348 4.399267 19 6 0 1.650030 10.255200 4.347590 20 6 0 2.671529 9.404772 4.441677 21 6 0 3.085481 7.562563 6.293818 22 6 0 2.306285 6.890300 7.353245 23 6 0 1.026355 5.483228 8.854793 24 6 0 1.324862 6.728201 9.334689 25 6 0 0.937749 7.281969 10.646727 26 6 0 0.400427 6.469917 11.652761 27 6 0 0.031012 7.006635 12.875498 28 6 0 0.201138 8.375243 13.112447 29 6 0 0.743906 9.195428 12.117802 30 6 0 1.107981 8.648383 10.897406 31 6 0 -0.177878 8.935537 14.378877 32 1 0 4.264349 5.609181 0.403789 33 1 0 5.980268 8.834809 2.399925 34 1 0 0.846361 6.508842 4.649395 35 1 0 -0.458761 10.489139 4.744684 36 1 0 3.720686 8.340018 6.705882 37 1 0 0.459323 4.694702 9.327242 38 1 0 0.277639 5.404634 11.490620 39 1 0 -0.382966 6.371192 13.650082 40 1 0 0.876355 10.255205 12.304022 41 1 0 1.529247 9.276679 10.121815 42 1 0 5.323217 8.167802 4.797232 43 1 0 5.598897 6.417470 4.951399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186879 0.000000 3 F 5.976219 5.282532 0.000000 4 O 2.854100 4.945975 4.232361 0.000000 5 H 3.744411 5.132314 4.330611 0.977809 0.000000 6 N 7.610297 7.063182 4.029582 4.811321 4.098192 7 N 5.594305 6.051148 4.021098 2.741113 1.921186 8 N 5.649285 6.220491 2.980222 2.945630 2.502405 9 N 2.566571 5.585522 5.343835 4.209703 5.164948 10 N 9.358093 11.606468 12.257049 11.762684 12.730270 11 C 6.846090 6.571177 4.474825 4.009963 3.148699 12 C 6.916773 6.823824 3.006791 4.244664 3.749794 13 C 4.691891 6.152573 2.793238 2.416558 2.486751 14 C 3.363180 4.919027 2.995004 1.377024 1.906901 15 C 3.710356 3.695953 2.425912 2.486927 2.940149 16 C 3.594086 2.338214 3.601277 2.814987 3.169620 17 C 4.681116 1.341161 3.988828 4.145154 4.401911 18 C 5.583311 2.407081 3.564181 5.056470 5.353062 19 C 5.787582 3.575695 2.343608 4.861802 5.129448 20 C 5.116849 4.062777 1.351119 3.806196 4.069375 21 C 2.869497 4.858675 3.274260 2.401521 3.209155 22 C 1.742964 4.996475 4.690433 2.912736 3.870938 23 C 1.715139 5.974098 7.076096 4.522463 5.441036 24 C 2.543879 6.103782 6.663488 4.951393 5.917077 25 C 3.990659 7.098343 7.705518 6.407428 7.375276 26 C 4.709114 8.059179 9.050650 7.373487 8.331931 27 C 6.084173 9.113480 10.087315 8.707556 9.671476 28 C 6.769667 9.319710 9.961074 9.179271 10.147449 29 C 6.299600 8.512502 8.761847 8.431278 9.386573 30 C 4.982637 7.374539 7.552778 7.046342 8.000677 31 C 8.201103 10.567063 11.214923 10.607690 11.575566 32 H 7.357313 6.851153 5.439691 4.589391 3.644416 33 H 7.422566 7.292135 2.745977 4.936092 4.594112 34 H 3.026947 2.593213 4.474842 2.434873 2.788832 35 H 6.186108 2.682912 4.493113 6.019479 6.368908 36 H 3.735971 5.600767 3.074772 3.328688 4.060501 37 H 2.447359 6.567932 8.110734 5.294510 6.158327 38 H 4.436749 8.158656 9.399843 7.228352 8.158713 39 H 6.782927 9.924831 11.107576 9.500468 10.454155 40 H 7.123283 8.925366 8.891482 9.047902 9.983074 41 H 4.915619 6.880260 6.616055 6.597021 7.520515 42 H 5.281422 6.500101 2.262420 3.352329 3.520840 43 H 4.706002 6.982959 3.837467 2.603224 2.706329 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193107 6.625931 6.152852 0.000000 10 N 15.693244 14.242250 13.681128 7.618026 0.000000 11 C 1.354116 1.321324 2.090168 7.821929 15.424072 12 C 1.321297 2.200134 1.341604 7.202013 14.610203 13 C 3.610174 2.432208 1.452575 4.906295 12.358931 14 C 4.482951 2.876425 2.439957 3.780530 11.382289 15 C 4.941098 3.756631 3.294868 3.593200 10.951872 16 C 5.568364 4.251279 4.219059 4.002804 11.078268 17 C 6.191388 5.232365 5.174101 4.760159 11.242352 18 C 6.484457 5.913611 5.553489 4.992503 11.045498 19 C 5.723406 5.400796 4.775224 4.964882 11.291874 20 C 4.792396 4.295002 3.551285 4.490840 11.405515 21 C 5.790026 4.342185 3.767399 2.407425 9.951372 22 C 7.091821 5.398523 5.049790 1.301108 8.877114 23 C 9.195617 7.255019 7.183388 2.306095 7.771031 24 C 9.308324 7.569649 7.258448 1.376635 6.866955 25 C 10.636907 8.983213 8.586841 2.458322 5.391330 26 C 11.812975 10.040183 9.744028 3.736334 4.832209 27 C 13.047813 11.342774 10.980684 4.875518 3.509434 28 C 13.225632 11.695227 11.193597 5.074033 2.595330 29 C 12.193929 10.809535 10.208904 4.227096 3.511474 30 C 10.866867 9.436267 8.869494 2.843555 4.834429 31 C 14.585143 13.101853 12.564235 6.476292 1.159563 32 H 2.149398 2.100321 3.130810 8.575387 16.179219 33 H 2.148496 3.228266 2.129973 7.348370 14.530864 34 H 5.852493 4.212283 4.460737 4.126813 11.210410 35 H 7.532162 6.996726 6.633717 5.386114 10.714088 36 H 6.045078 4.890404 4.045900 2.564170 9.715901 37 H 10.054742 8.032464 8.076555 3.348606 7.733893 38 H 11.852888 9.950617 9.785837 4.090250 5.633898 39 H 13.957022 12.179288 11.879599 5.838728 3.489486 40 H 12.512894 11.286691 10.589106 4.860454 3.493013 41 H 10.091039 8.812224 8.149559 2.474335 5.652045 42 H 3.932232 3.306801 2.067198 4.960429 12.152049 43 H 4.154947 2.790079 2.084568 5.113600 12.451391 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060815 3.615604 1.517732 0.000000 15 C 4.681845 4.131587 2.686965 1.564595 0.000000 16 C 5.077785 5.052515 3.896766 2.591145 1.482953 17 C 5.836103 5.771491 4.998261 3.828769 2.454961 18 C 6.425254 5.926059 5.313555 4.369467 2.813820 19 C 5.884768 5.003781 4.510198 3.881144 2.424729 20 C 4.917997 3.924890 3.181532 2.682992 1.472790 21 C 5.489365 4.801848 2.599159 1.471908 1.581487 22 C 6.617940 6.182814 3.884372 2.622852 2.681231 23 C 8.507585 8.410325 6.087609 4.796178 4.887157 24 C 8.803450 8.386701 6.042098 4.837582 4.724334 25 C 10.204021 9.658347 7.322126 6.191090 5.954646 26 C 11.289092 10.874192 8.488271 7.335760 7.193666 27 C 12.581451 12.067342 9.695425 8.585969 8.361978 28 C 12.893215 12.179303 9.887161 8.853071 8.485729 29 C 11.962902 11.113526 8.911885 7.937475 7.471528 30 C 10.598375 9.810207 7.585630 6.568571 6.140791 31 C 14.290368 13.516417 11.247593 10.248094 9.841696 32 H 1.080138 3.134247 4.462508 4.878382 5.454747 33 H 3.148374 1.079562 2.878857 4.062273 4.430176 34 H 5.124378 5.452079 4.160402 2.760529 2.221777 35 H 7.493492 6.979367 6.341503 5.358495 3.797323 36 H 5.965617 4.905606 2.759032 2.181996 2.211434 37 H 9.279683 9.333742 7.032244 5.738106 5.863475 38 H 11.218051 10.984442 8.576455 7.390467 7.388065 39 H 13.433160 13.002937 10.602654 9.479141 9.311351 40 H 12.390458 11.395986 9.304452 8.417439 7.853868 41 H 9.922481 9.004669 6.886836 5.943956 5.411295 42 H 4.143974 2.666196 1.086726 2.175073 2.895060 43 H 3.901607 3.177454 1.093324 2.121513 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761746 2.373262 1.346594 0.000000 20 C 2.442127 2.733845 2.354758 1.332494 0.000000 21 C 2.640450 3.725286 4.037632 3.619202 2.644904 22 C 3.104467 4.126691 4.620548 4.559297 3.864350 23 C 4.749758 5.577273 6.283845 6.593601 6.128678 24 C 4.828633 5.531323 5.926218 6.116913 5.737518 25 C 6.068930 6.585942 6.784572 7.001898 6.783430 26 C 7.182689 7.699703 8.008544 8.321983 8.109933 27 C 8.373338 8.778811 8.951138 9.268204 9.157113 28 C 8.609085 8.897420 8.840982 9.080543 9.074415 29 C 7.713288 7.962120 7.756852 7.894325 7.917224 30 C 6.403889 6.757199 6.652834 6.765779 6.685300 31 C 9.967048 10.179528 10.037293 10.281512 10.348296 32 H 5.613238 6.302808 7.021051 6.631268 5.766119 33 H 5.521188 6.145587 6.051221 4.955993 3.929550 34 H 1.082010 2.111355 3.399435 3.843458 3.429401 35 H 3.304120 2.190796 1.088143 2.158567 3.326617 36 H 3.480137 4.377475 4.349925 3.676559 2.713127 37 H 5.576315 6.348215 7.142798 7.558694 7.137742 38 H 7.278324 7.885909 8.377561 8.742673 8.451001 39 H 9.257511 9.672663 9.916418 10.283723 10.165002 40 H 8.175809 8.322926 7.931080 7.993960 8.109399 41 H 5.812476 6.128321 5.869783 5.857796 5.795273 42 H 4.299120 5.240868 5.257939 4.248731 2.947535 43 H 4.684612 5.885936 6.293351 5.539523 4.213464 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423370 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540541 1.475790 0.000000 26 C 6.092754 4.721743 3.032156 2.508933 1.400089 27 C 7.277179 5.973749 4.413337 3.780066 2.421859 28 C 7.448059 6.309129 5.212711 4.271646 2.796001 29 C 6.485985 5.518663 4.950498 3.764363 2.421355 30 C 5.126649 4.133747 3.767909 2.485200 1.399609 31 C 8.826253 7.727455 6.624509 5.707398 4.231767 32 H 6.316476 7.332818 9.050963 9.468567 10.898727 33 H 5.016055 6.466424 8.799981 8.614032 9.790202 34 H 2.971214 3.096400 4.332396 4.714771 6.047650 35 H 4.850394 5.234665 6.645127 6.196299 6.860779 36 H 1.085227 2.126332 4.476437 3.904939 4.939075 37 H 4.931834 3.482612 1.080049 2.210053 2.943448 38 H 6.288671 4.841537 2.741229 2.737982 2.161547 39 H 8.219738 6.866709 5.076363 4.654755 3.404988 40 H 6.946446 6.154468 5.889945 4.632262 3.404487 41 H 4.473658 3.736787 4.030945 2.675085 2.145756 42 H 2.759266 4.155369 6.491053 6.216736 7.364348 43 H 3.070927 4.102893 6.084196 6.130022 7.410157 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423456 1.398793 0.000000 30 C 2.411827 2.787122 2.409020 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722436 32 H 11.925189 13.244528 13.626106 12.746481 11.371693 33 H 11.060846 12.184970 12.180627 11.044757 9.796995 34 H 7.017657 8.281387 8.690398 7.937590 6.609366 35 H 8.038276 8.858773 8.655835 7.581752 6.610526 36 H 6.244438 7.311345 7.309756 6.235529 4.948756 37 H 2.926243 4.256596 5.285908 5.303277 4.303228 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405001 3.871143 40 H 3.870278 3.405055 2.154931 1.084134 2.148045 41 H 3.390567 3.870475 3.394163 2.146468 1.083403 42 H 8.609004 9.726979 9.768395 8.695795 7.430430 43 H 8.481456 9.702567 9.978547 9.090947 7.778194 31 32 33 34 35 31 C 0.000000 32 H 15.036658 0.000000 33 H 13.469528 4.163365 0.000000 34 H 10.079719 5.524237 6.068545 0.000000 35 H 9.762697 8.060095 7.049525 4.189891 0.000000 36 H 8.627183 6.889805 4.887924 3.980463 5.092426 37 H 6.626442 9.743844 9.777988 5.032212 7.444342 38 H 4.584408 11.783612 11.266180 6.953063 8.479513 39 H 2.673775 14.058537 13.157742 9.085294 9.811694 40 H 2.675435 13.216640 11.232034 8.522292 7.679900 41 H 4.599264 10.741106 8.923812 6.170465 5.859674 42 H 11.075170 5.193273 2.573654 4.776635 6.230782 43 H 11.339715 4.807817 3.535391 4.762999 7.301811 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585193 2.284124 0.000000 39 H 8.302900 4.712432 2.456401 0.000000 40 H 6.564856 6.320944 4.954606 4.299224 0.000000 41 H 4.165134 4.771855 4.293353 4.954501 2.479074 42 H 2.498141 7.499392 8.825780 10.684628 8.971273 43 H 3.209685 6.966431 8.491351 10.557079 9.544196 41 42 43 41 H 0.000000 42 H 6.631365 0.000000 43 H 7.174283 1.778603 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): 0.3240873 0.0641933 0.0618320 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 2862.2130745808 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 = 2862.1789823555 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000068 0.000043 -0.000031 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2109. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2857 1711. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2109. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1800 1307. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001134 -0.000000417 0.000000154 2 9 -0.000000384 -0.000001850 0.000000008 3 9 -0.000001177 0.000000943 -0.000000127 4 8 0.000000954 0.000000608 -0.000000050 5 1 0.000001204 0.000000279 0.000000207 6 7 -0.000000195 0.000001672 -0.000000197 7 7 0.000000832 0.000000952 -0.000000226 8 7 0.000000298 0.000001617 0.000000302 9 7 -0.000000084 -0.000000138 -0.000000109 10 7 -0.000000815 -0.000000972 -0.000000049 11 6 0.000000607 0.000000714 0.000000341 12 6 -0.000000034 0.000001137 0.000000049 13 6 0.000000020 0.000001381 -0.000000113 14 6 -0.000000084 0.000000612 -0.000000146 15 6 0.000000063 0.000000261 -0.000000449 16 6 -0.000000289 -0.000000470 0.000000067 17 6 -0.000000327 -0.000001315 0.000000150 18 6 -0.000001028 -0.000001200 -0.000000068 19 6 -0.000001187 0.000000155 -0.000000203 20 6 -0.000001264 -0.000000158 0.000000086 21 6 0.000000100 0.000000146 0.000000414 22 6 0.000000531 0.000000219 0.000000061 23 6 0.000001426 -0.000000313 -0.000000193 24 6 0.000000371 -0.000000242 0.000000158 25 6 0.000000252 -0.000000275 0.000000061 26 6 0.000000732 -0.000000549 -0.000000166 27 6 0.000000377 -0.000000254 0.000000283 28 6 -0.000000299 -0.000000873 -0.000000164 29 6 -0.000000951 -0.000000711 0.000000354 30 6 -0.000000540 -0.000000848 -0.000000099 31 6 -0.000000612 -0.000001113 -0.000000046 32 1 0.000000896 0.000000821 -0.000000118 33 1 -0.000000657 0.000001884 -0.000000041 34 1 0.000000519 -0.000000856 0.000000005 35 1 -0.000001577 -0.000001339 -0.000000108 36 1 -0.000000417 0.000000945 -0.000000048 37 1 0.000001450 -0.000000892 0.000000195 38 1 0.000001151 -0.000000936 0.000000064 39 1 0.000000672 -0.000001036 0.000000097 40 1 -0.000001308 -0.000000479 -0.000000058 41 1 -0.000000754 -0.000000170 -0.000000198 42 1 -0.000000310 0.000001567 0.000000005 43 1 0.000000703 0.000001495 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001884 RMS 0.000000723 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 0.000000099 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= 4.55D-13 DEPred=-8.30D-11 R=-5.48D-03 Trust test=-5.48D-03 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21264 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-8.88932161D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487824D-03 Quartic linear search produced a step of -0.60617. Iteration 1 RMS(Cart)= 0.00003543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29372 R2 3.24114 -0.00000 -0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 -0.00000 -0.00000 0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 -0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 0.00000 0.00000 -0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 0.00000 -0.00000 0.00000 -0.00000 2.95666 R22 2.78150 0.00000 -0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 0.00000 0.00000 -0.00000 -0.00000 2.80238 R24 2.78317 0.00000 -0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 0.00000 0.00000 -0.00000 0.00000 2.98858 R26 2.54340 -0.00000 -0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 0.00000 -0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54469 R30 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 -0.00000 -0.00000 0.00000 -0.00000 2.79109 R33 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 0.00000 0.00000 -0.00000 0.00000 2.78884 R37 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 -0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04945 0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 -0.00000 -0.00000 0.00000 -0.00000 2.64438 R42 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64334 -0.00000 -0.00000 0.00000 -0.00000 2.64333 R44 2.71321 -0.00000 -0.00000 0.00000 0.00000 2.71321 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 -0.00000 -0.00000 -0.00000 -0.00000 1.55291 A2 1.86619 0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 -0.00000 -0.00000 0.00000 -0.00000 1.79354 A4 1.79261 0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 -0.00000 -0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 0.00000 -0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 -0.00000 -0.00000 0.00000 -0.00000 2.00206 A10 2.15754 -0.00000 -0.00000 -0.00000 -0.00000 2.15754 A11 2.12358 0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 -0.00000 -0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 -0.00000 -0.00000 0.00000 -0.00000 2.14420 A15 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90441 -0.00000 -0.00000 -0.00000 -0.00000 1.90441 A18 1.95828 -0.00000 -0.00000 0.00000 0.00000 1.95828 A19 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 0.00000 0.00000 -0.00000 0.00000 1.90840 A21 1.97400 -0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 0.00000 0.00000 -0.00000 0.00000 2.01215 A23 2.00480 0.00000 -0.00000 0.00000 0.00000 2.00480 A24 2.11732 -0.00000 0.00000 0.00000 0.00000 2.11733 A25 2.10779 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.457625D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675980 5.266849 7.282244 2 9 0 -1.112111 8.030625 3.892237 3 9 0 3.895928 9.709999 3.958764 4 8 0 3.114749 5.646232 4.846701 5 1 0 3.306544 5.419899 3.914984 6 7 0 5.274087 7.430742 0.934985 7 7 0 4.410500 6.014517 2.459423 8 7 0 4.980439 7.078950 3.073781 9 7 0 2.050518 7.512676 8.466840 10 7 0 -0.484179 9.387386 15.401902 11 6 0 4.610233 6.276180 1.179760 12 6 0 5.484031 7.909616 2.148422 13 6 0 4.949457 7.185146 4.522137 14 6 0 3.544682 6.939806 5.041682 15 6 0 2.434317 8.036712 4.932854 16 6 0 1.071792 7.565209 4.585925 17 6 0 0.122050 8.444067 4.215698 18 6 0 0.362450 9.864358 4.399319 19 6 0 1.650036 10.255209 4.347624 20 6 0 2.671534 9.404776 4.441694 21 6 0 3.085507 7.562555 6.293821 22 6 0 2.306317 6.890289 7.353250 23 6 0 1.026415 5.483203 8.854808 24 6 0 1.324886 6.728190 9.334691 25 6 0 0.937753 7.281966 10.646719 26 6 0 0.400395 6.469924 11.652743 27 6 0 0.030964 7.006649 12.875472 28 6 0 0.201107 8.375254 13.112424 29 6 0 0.743909 9.195429 12.117789 30 6 0 1.108001 8.648377 10.897401 31 6 0 -0.177927 8.935555 14.378845 32 1 0 4.264333 5.609170 0.403778 33 1 0 5.980225 8.834823 2.399895 34 1 0 0.846363 6.508849 4.649429 35 1 0 -0.458749 10.489151 4.744748 36 1 0 3.720718 8.340006 6.705881 37 1 0 0.459403 4.694666 9.327264 38 1 0 0.277590 5.404643 11.490601 39 1 0 -0.383042 6.371214 13.650047 40 1 0 0.876371 10.255204 12.304011 41 1 0 1.529292 9.276666 10.121818 42 1 0 5.323225 8.167798 4.797212 43 1 0 5.598903 6.417465 4.951374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186911 0.000000 3 F 5.976226 5.282535 0.000000 4 O 2.854095 4.945976 4.232361 0.000000 5 H 3.744410 5.132340 4.330618 0.977809 0.000000 6 N 7.610290 7.063195 4.029586 4.811314 4.098183 7 N 5.594302 6.051188 4.021118 2.741113 1.921184 8 N 5.649277 6.220508 2.980231 2.945629 2.502398 9 N 2.566571 5.585470 5.343830 4.209704 5.164951 10 N 9.358095 11.606355 12.257032 11.762686 12.730272 11 C 6.846087 6.571212 4.474841 4.009958 3.148693 12 C 6.916763 6.823827 3.006790 4.244658 3.749784 13 C 4.691877 6.152578 2.793241 2.416558 2.486744 14 C 3.363177 4.919027 2.995005 1.377024 1.906902 15 C 3.710371 3.695953 2.425911 2.486927 2.940162 16 C 3.594111 2.338214 3.601278 2.814987 3.169642 17 C 4.681146 1.341161 3.988829 4.145154 4.401935 18 C 5.583341 2.407081 3.564181 5.056470 5.353082 19 C 5.787608 3.575697 2.343607 4.861803 5.129466 20 C 5.116864 4.062778 1.351119 3.806196 4.069387 21 C 2.869497 4.858671 3.274262 2.401521 3.209159 22 C 1.742964 4.996461 4.690434 2.912735 3.870940 23 C 1.715139 5.974091 7.076098 4.522459 5.441035 24 C 2.543880 6.103736 6.663485 4.951393 5.917079 25 C 3.990660 7.098271 7.705511 6.407429 7.375279 26 C 4.709115 8.059089 9.050644 7.373493 8.331937 27 C 6.084174 9.113378 10.087306 8.707561 9.671482 28 C 6.769669 9.319611 9.961061 9.179272 10.147452 29 C 6.299602 8.512419 8.761832 8.431275 9.386572 30 C 4.982639 7.374471 7.552766 7.046338 8.000676 31 C 8.201105 10.566955 11.214908 10.607692 11.575568 32 H 7.357313 6.851200 5.439710 4.589388 3.644413 33 H 7.422554 7.292122 2.745960 4.936084 4.594102 34 H 3.026970 2.593214 4.474843 2.434872 2.788855 35 H 6.186145 2.682910 4.493113 6.019480 6.368929 36 H 3.735966 5.600762 3.074774 3.328689 4.060502 37 H 2.447358 6.567936 8.110738 5.294505 6.158324 38 H 4.436750 8.158564 9.399842 7.228364 8.158724 39 H 6.782928 9.924719 11.107567 9.500476 10.454162 40 H 7.123286 8.925287 8.891464 9.047896 9.983071 41 H 4.915621 6.880211 6.616040 6.597013 7.520510 42 H 5.281410 6.500103 2.262423 3.352329 3.520835 43 H 4.705976 6.982962 3.837470 2.603225 2.706318 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193103 6.625938 6.152857 0.000000 10 N 15.693239 14.242257 13.681137 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821930 15.424071 12 C 1.321297 2.200134 1.341604 7.202012 14.610204 13 C 3.610174 2.432207 1.452574 4.906303 12.358947 14 C 4.482947 2.876431 2.439957 3.780531 11.382291 15 C 4.941097 3.756651 3.294874 3.593185 10.951845 16 C 5.568369 4.251309 4.219070 4.002769 11.078210 17 C 6.191397 5.232401 5.174115 4.760115 11.242266 18 C 6.484464 5.913643 5.553501 4.992465 11.045411 19 C 5.723413 5.400827 4.775236 4.964858 11.291814 20 C 4.792400 4.295027 3.551295 4.490824 11.405480 21 C 5.790024 4.342193 3.767400 2.407426 9.951372 22 C 7.091817 5.398528 5.049790 1.301108 8.877114 23 C 9.195609 7.255018 7.183383 2.306094 7.771034 24 C 9.308320 7.569653 7.258450 1.376635 6.866956 25 C 10.636903 8.983219 8.586846 2.458322 5.391331 26 C 11.812975 10.040193 9.744040 3.736337 4.832209 27 C 13.047813 11.342784 10.980696 4.875520 3.509434 28 C 13.225628 11.695234 11.193604 5.074033 2.595330 29 C 12.193922 10.809538 10.208906 4.227093 3.511474 30 C 10.866859 9.436270 8.869493 2.843551 4.834429 31 C 14.585139 13.101860 12.564243 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575388 16.179215 33 H 2.148496 3.228266 2.129973 7.348367 14.530865 34 H 5.852497 4.212311 4.460747 4.126777 11.210352 35 H 7.532168 6.996759 6.633729 5.386074 10.713985 36 H 6.045077 4.890409 4.045901 2.564180 9.715912 37 H 10.054732 8.032461 8.076548 3.348605 7.733898 38 H 11.852894 9.950632 9.785855 4.090258 5.633898 39 H 13.957024 12.179300 11.879614 5.838732 3.489487 40 H 12.512883 11.286691 10.589104 4.860449 3.493012 41 H 10.091027 8.812223 8.149552 2.474326 5.652045 42 H 3.932234 3.306802 2.067198 4.960440 12.152069 43 H 4.154950 2.790069 2.084566 5.113612 12.451420 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060817 3.615599 1.517732 0.000000 15 C 4.681858 4.131581 2.686965 1.564595 0.000000 16 C 5.077807 5.052513 3.896769 2.591145 1.482953 17 C 5.836132 5.771491 4.998265 3.828768 2.454961 18 C 6.425281 5.926056 5.313558 4.369466 2.813820 19 C 5.884794 5.003779 4.510202 3.881146 2.424731 20 C 4.918016 3.924887 3.181535 2.682993 1.472790 21 C 5.489369 4.801844 2.599157 1.471908 1.581488 22 C 6.617941 6.182809 3.884371 2.622852 2.681229 23 C 8.507581 8.410317 6.087603 4.796175 4.887159 24 C 8.803449 8.386699 6.042103 4.837583 4.724324 25 C 10.204021 9.658346 7.322135 6.191091 5.954629 26 C 11.289094 10.874198 8.488290 7.335766 7.193649 27 C 12.581453 12.067348 9.695445 8.585975 8.361957 28 C 12.893214 12.179304 9.887175 8.853072 8.485706 29 C 11.962899 11.113521 8.911892 7.937472 7.471506 30 C 10.598372 9.810201 7.585633 6.568568 6.140771 31 C 14.290367 13.516418 11.247609 10.248095 9.841671 32 H 1.080138 3.134247 4.462508 4.878385 5.454764 33 H 3.148375 1.079562 2.878859 4.062265 4.430161 34 H 5.124398 5.452077 4.160404 2.760528 2.221777 35 H 7.493520 6.979365 6.341506 5.358496 3.797324 36 H 5.965621 4.905603 2.759030 2.181997 2.211434 37 H 9.279677 9.333733 7.032235 5.738103 5.863480 38 H 11.218057 10.984454 8.576481 7.390479 7.388052 39 H 13.433164 13.002946 10.602679 9.479150 9.311330 40 H 12.390453 11.395977 9.304454 8.417433 7.853844 41 H 9.922475 9.004656 6.886829 5.943946 5.411276 42 H 4.143976 2.666197 1.086726 2.175073 2.895060 43 H 3.901602 3.177460 1.093325 2.121513 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332495 0.000000 21 C 2.640447 3.725284 4.037632 3.619205 2.644906 22 C 3.104458 4.126680 4.620543 4.559296 3.864349 23 C 4.749755 5.577270 6.283848 6.593607 6.128681 24 C 4.828606 5.531288 5.926190 6.116896 5.737507 25 C 6.068889 6.585886 6.784521 7.001866 6.783411 26 C 7.182641 7.699634 8.008481 8.321944 8.109911 27 C 8.373285 8.778734 8.951064 9.268157 9.157086 28 C 8.609033 8.897344 8.840908 9.080492 9.074386 29 C 7.713242 7.962054 7.756787 7.894280 7.917196 30 C 6.403850 6.757145 6.652783 6.765744 6.685277 31 C 9.966992 10.179446 10.037212 10.281456 10.348264 32 H 5.613267 6.302847 7.021087 6.631301 5.766143 33 H 5.521174 6.145572 6.051201 4.955974 3.929533 34 H 1.082010 2.111355 3.399436 3.843460 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480134 4.377472 4.349924 3.676561 2.713128 37 H 5.576319 6.348223 7.142811 7.558707 7.137748 38 H 7.278279 7.885842 8.377501 8.742638 8.450983 39 H 9.257455 9.672580 9.916339 10.283672 10.164974 40 H 8.175764 8.322862 7.931017 7.993913 8.109369 41 H 5.812444 6.128280 5.869744 5.857768 5.795251 42 H 4.299121 5.240869 5.257939 4.248733 2.947537 43 H 4.684614 5.885938 6.293352 5.539525 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032154 2.508934 1.400089 27 C 7.277183 5.973751 4.413338 3.780067 2.421859 28 C 7.448059 6.309129 5.212714 4.271646 2.796002 29 C 6.485982 5.518661 4.950503 3.764364 2.421356 30 C 5.126645 4.133744 3.767913 2.485200 1.399609 31 C 8.826253 7.727455 6.624512 5.707399 4.231768 32 H 6.316483 7.332821 9.050961 9.468567 10.898726 33 H 5.016047 6.466417 8.799972 8.614028 9.790200 34 H 2.971209 3.096387 4.332388 4.714740 6.047607 35 H 4.850396 5.234662 6.645135 6.196269 6.860723 36 H 1.085227 2.126334 4.476436 3.904946 4.939084 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288680 4.841544 2.741225 2.737984 2.161548 39 H 8.219744 6.866713 5.076362 4.654756 3.404988 40 H 6.946440 6.154464 5.889950 4.632262 3.404487 41 H 4.473650 3.736781 4.030950 2.675085 2.145756 42 H 2.759265 4.155369 6.491049 6.216743 7.364360 43 H 3.070922 4.102889 6.084184 6.130028 7.410172 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925189 13.244528 13.626104 12.746478 11.371690 33 H 11.060852 12.184976 12.180627 11.044750 9.796986 34 H 7.017607 8.281332 8.690346 7.937544 6.609326 35 H 8.038203 8.858686 8.655748 7.581678 6.610468 36 H 6.244453 7.311359 7.309767 6.235534 4.948759 37 H 2.926239 4.256595 5.285913 5.303285 4.303235 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871143 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609027 9.727003 9.768412 8.695804 7.430436 43 H 8.481485 9.702599 9.978571 9.090960 7.778201 31 32 33 34 35 31 C 0.000000 32 H 15.036656 0.000000 33 H 13.469530 4.163366 0.000000 34 H 10.079663 5.524264 6.068534 0.000000 35 H 9.762600 8.060132 7.049505 4.189893 0.000000 36 H 8.627194 6.889811 4.887917 3.980458 5.092427 37 H 6.626447 9.743840 9.777976 5.032210 7.444361 38 H 4.584407 11.783616 11.266194 6.953014 8.479442 39 H 2.673774 14.058537 13.157753 9.085236 9.811600 40 H 2.675435 13.216636 11.232022 8.522247 7.679827 41 H 4.599264 10.741102 8.923795 6.170433 5.859634 42 H 11.075189 5.193274 2.573655 4.776635 6.230783 43 H 11.339743 4.807811 3.535402 4.762999 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549444 0.000000 38 H 6.585213 2.284108 0.000000 39 H 8.302917 4.712428 2.456400 0.000000 40 H 6.564857 6.320954 4.954605 4.299223 0.000000 41 H 4.165129 4.771865 4.293353 4.954500 2.479074 42 H 2.498140 7.499385 8.825809 10.684657 8.971277 43 H 3.209680 6.966414 8.491389 10.557118 9.544204 41 42 43 41 H 0.000000 42 H 6.631361 0.000000 43 H 7.174278 1.778603 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): 0.3240880 0.0641935 0.0618321 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 2862.2135676111 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 = 2862.1794753913 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000004 0.000004 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000048 -0.000027 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1778. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1219 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1947 1826. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001094 -0.000000185 0.000000009 2 9 -0.000000250 -0.000001790 0.000000002 3 9 -0.000000967 0.000000872 -0.000000140 4 8 0.000001077 0.000000364 0.000000118 5 1 0.000001008 0.000000450 0.000000006 6 7 0.000000031 0.000001345 0.000000031 7 7 0.000000652 0.000000960 0.000000001 8 7 0.000000109 0.000001401 0.000000051 9 7 0.000000304 -0.000000093 0.000000135 10 7 -0.000000806 -0.000001032 0.000000015 11 6 0.000000657 0.000001035 -0.000000000 12 6 -0.000000096 0.000001490 -0.000000134 13 6 0.000000168 0.000001286 0.000000035 14 6 0.000000320 0.000000727 0.000000061 15 6 -0.000000293 -0.000000099 0.000000017 16 6 -0.000000029 -0.000000628 0.000000015 17 6 -0.000000385 -0.000001108 -0.000000039 18 6 -0.000001166 -0.000000980 -0.000000047 19 6 -0.000001569 -0.000000313 -0.000000113 20 6 -0.000001057 0.000000062 -0.000000034 21 6 -0.000000068 0.000000472 -0.000000085 22 6 0.000000411 0.000000067 0.000000023 23 6 0.000001001 -0.000000487 0.000000027 24 6 0.000000499 -0.000000321 0.000000029 25 6 0.000000162 -0.000000480 0.000000020 26 6 0.000000709 -0.000000733 0.000000114 27 6 0.000000345 -0.000000735 0.000000073 28 6 -0.000000340 -0.000000747 0.000000053 29 6 -0.000000761 -0.000000604 0.000000057 30 6 -0.000000609 -0.000000347 -0.000000043 31 6 -0.000000548 -0.000001007 -0.000000219 32 1 0.000000948 0.000000820 0.000000065 33 1 -0.000000696 0.000001789 -0.000000072 34 1 0.000000530 -0.000000741 0.000000067 35 1 -0.000001457 -0.000001455 -0.000000085 36 1 -0.000000438 0.000000844 -0.000000055 37 1 0.000001464 -0.000000777 0.000000120 38 1 0.000001154 -0.000000802 0.000000088 39 1 0.000000704 -0.000001042 0.000000056 40 1 -0.000001284 -0.000000490 -0.000000086 41 1 -0.000000807 -0.000000213 -0.000000062 42 1 -0.000000351 0.000001539 -0.000000045 43 1 0.000000630 0.000001683 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001790 RMS 0.000000699 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 0.000000062 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= -1.59D-11 DEPred=-1.46D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-8.38047214D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487796D-03 Quartic linear search produced a step of -0.31458. Iteration 1 RMS(Cart)= 0.00001681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 -0.00000 0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 -0.00000 0.00000 3.24114 R3 2.53443 0.00000 -0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 -0.00000 0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 -0.00000 0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 0.00000 -0.00000 0.00000 -0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 -0.00000 0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 0.00000 2.74497 R13 2.45874 -0.00000 0.00000 -0.00000 0.00000 2.45874 R14 2.60146 -0.00000 -0.00000 0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 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0.00000 0.00000 2.58372 R35 2.04100 0.00000 -0.00000 0.00000 0.00000 2.04100 R36 2.78884 0.00000 -0.00000 0.00000 0.00000 2.78884 R37 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 0.00000 0.00000 -0.00000 0.00000 2.64488 R39 2.61822 0.00000 -0.00000 0.00000 -0.00000 2.61822 R40 2.04946 0.00000 -0.00000 0.00000 0.00000 2.04946 R41 2.64438 -0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 -0.00000 -0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 -0.00000 -0.00000 0.00000 -0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 0.00000 -0.00000 0.00000 -0.00000 2.04733 A1 1.55291 -0.00000 0.00000 0.00000 0.00000 1.55291 A2 1.86620 0.00000 -0.00000 0.00000 -0.00000 1.86620 A3 1.79354 0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 -0.00000 -0.00000 0.00000 -0.00000 1.79261 A5 1.90881 -0.00000 0.00000 -0.00000 0.00000 1.90881 A6 2.09514 0.00000 0.00000 -0.00000 0.00000 2.09514 A7 2.27901 0.00000 -0.00000 0.00000 -0.00000 2.27901 A8 1.95045 0.00000 -0.00000 0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 0.00000 0.00000 -0.00000 0.00000 2.15754 A11 2.12359 -0.00000 -0.00000 0.00000 -0.00000 2.12358 A12 1.92772 -0.00000 -0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 0.00000 -0.00000 0.00000 -0.00000 1.92756 A16 1.88721 -0.00000 -0.00000 0.00000 -0.00000 1.88721 A17 1.90441 -0.00000 0.00000 -0.00000 0.00000 1.90441 A18 1.95828 -0.00000 -0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A20 1.90840 0.00000 -0.00000 0.00000 0.00000 1.90840 A21 1.97400 0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 -0.00000 -0.00000 0.00000 -0.00000 2.01215 A23 2.00480 0.00000 -0.00000 -0.00000 -0.00000 2.00480 A24 2.11733 0.00000 -0.00000 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0.00000 3.13372 D94 -0.00710 0.00000 -0.00000 0.00000 0.00000 -0.00710 D95 -0.00717 0.00000 -0.00000 0.00000 0.00000 -0.00717 D96 3.13519 -0.00000 -0.00000 0.00000 -0.00000 3.13519 D97 -0.00476 -0.00000 -0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 -0.00000 0.00000 -3.13999 D99 3.12396 -0.00000 -0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 -0.00000 0.00000 -0.00000 -0.01126 D101 -0.00155 0.00000 -0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13370 -0.00000 -0.00000 0.00000 -0.00000 3.13370 D104 -0.00430 0.00000 -0.00000 0.00000 0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 -0.00000 0.00000 0.00342 D106 -3.13986 0.00000 0.00000 -0.00000 0.00000 -3.13986 D107 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 -0.00000 -0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 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 0.000017 0.000004 NO Predicted change in Energy=-2.348192D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675947 5.266862 7.282234 2 9 0 -1.112110 8.030613 3.892203 3 9 0 3.895923 9.709999 3.958761 4 8 0 3.114748 5.646232 4.846705 5 1 0 3.306543 5.419900 3.914988 6 7 0 5.274110 7.430740 0.934997 7 7 0 4.410504 6.014522 2.459431 8 7 0 4.980444 7.078952 3.073790 9 7 0 2.050511 7.512679 8.466841 10 7 0 -0.484142 9.387373 15.401923 11 6 0 4.610248 6.276181 1.179769 12 6 0 5.484046 7.909615 2.148434 13 6 0 4.949454 7.185150 4.522146 14 6 0 3.544677 6.939808 5.041684 15 6 0 2.434310 8.036711 4.932846 16 6 0 1.071788 7.565204 4.585909 17 6 0 0.122046 8.444059 4.215672 18 6 0 0.362442 9.864350 4.399293 19 6 0 1.650028 10.255204 4.347606 20 6 0 2.671527 9.404775 4.441685 21 6 0 3.085492 7.562560 6.293819 22 6 0 2.306301 6.890295 7.353247 23 6 0 1.026388 5.483214 8.854801 24 6 0 1.324874 6.728196 9.334689 25 6 0 0.937750 7.281968 10.646722 26 6 0 0.400400 6.469923 11.652748 27 6 0 0.030978 7.006645 12.875481 28 6 0 0.201125 8.375249 13.112436 29 6 0 0.743920 9.195427 12.117799 30 6 0 1.108001 8.648378 10.897407 31 6 0 -0.177898 8.935546 14.378862 32 1 0 4.264350 5.609171 0.403785 33 1 0 5.980243 8.834820 2.399909 34 1 0 0.846361 6.508844 4.649412 35 1 0 -0.458761 10.489142 4.744716 36 1 0 3.720699 8.340014 6.705880 37 1 0 0.459368 4.694681 9.327254 38 1 0 0.277594 5.404643 11.490603 39 1 0 -0.383022 6.371207 13.650057 40 1 0 0.876384 10.255201 12.304024 41 1 0 1.529287 9.276669 10.121823 42 1 0 5.323219 8.167803 4.797222 43 1 0 5.598900 6.417471 4.951388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186896 0.000000 3 F 5.976223 5.282534 0.000000 4 O 2.854097 4.945976 4.232361 0.000000 5 H 3.744411 5.132333 4.330617 0.977809 0.000000 6 N 7.610293 7.063195 4.029587 4.811317 4.098187 7 N 5.594304 6.051176 4.021112 2.741113 1.921185 8 N 5.649280 6.220504 2.980229 2.945629 2.502401 9 N 2.566571 5.585493 5.343832 4.209703 5.164950 10 N 9.358095 11.606411 12.257039 11.762685 12.730272 11 C 6.846089 6.571204 4.474837 4.009960 3.148696 12 C 6.916767 6.823830 3.006793 4.244660 3.749788 13 C 4.691883 6.152577 2.793241 2.416558 2.486746 14 C 3.363178 4.919027 2.995005 1.377024 1.906902 15 C 3.710364 3.695953 2.425912 2.486927 2.940158 16 C 3.594100 2.338214 3.601278 2.814987 3.169637 17 C 4.681132 1.341161 3.988829 4.145154 4.401928 18 C 5.583328 2.407081 3.564181 5.056470 5.353077 19 C 5.787597 3.575696 2.343608 4.861803 5.129462 20 C 5.116857 4.062777 1.351119 3.806196 4.069384 21 C 2.869497 4.858672 3.274262 2.401521 3.209158 22 C 1.742964 4.996467 4.690433 2.912736 3.870940 23 C 1.715139 5.974093 7.076097 4.522461 5.441036 24 C 2.543879 6.103756 6.663487 4.951393 5.917079 25 C 3.990660 7.098304 7.705514 6.407429 7.375278 26 C 4.709115 8.059124 9.050647 7.373491 8.331936 27 C 6.084174 9.113421 10.087310 8.707560 9.671480 28 C 6.769669 9.319659 9.961067 9.179272 10.147451 29 C 6.299602 8.512465 8.761839 8.431276 9.386574 30 C 4.982638 7.374510 7.552771 7.046339 8.000677 31 C 8.201104 10.567008 11.214914 10.607691 11.575568 32 H 7.357314 6.851188 5.439705 4.589390 3.644415 33 H 7.422559 7.292130 2.745969 4.936088 4.594106 34 H 3.026959 2.593213 4.474843 2.434872 2.788849 35 H 6.186129 2.682910 4.493113 6.019480 6.368923 36 H 3.735969 5.600764 3.074772 3.328689 4.060502 37 H 2.447358 6.567934 8.110736 5.294507 6.158326 38 H 4.436749 8.158595 9.399843 7.228360 8.158721 39 H 6.782928 9.924763 11.107571 9.500473 10.454160 40 H 7.123285 8.925336 8.891472 9.047898 9.983073 41 H 4.915620 6.880247 6.616046 6.597016 7.520513 42 H 5.281414 6.500103 2.262423 3.352329 3.520837 43 H 4.705986 6.982961 3.837470 2.603224 2.706321 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193105 6.625935 6.152854 0.000000 10 N 15.693241 14.242254 13.681131 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821931 15.424072 12 C 1.321297 2.200134 1.341604 7.202012 14.610202 13 C 3.610174 2.432207 1.452574 4.906298 12.358936 14 C 4.482949 2.876429 2.439957 3.780531 11.382289 15 C 4.941099 3.756645 3.294873 3.593192 10.951859 16 C 5.568370 4.251300 4.219067 4.002785 11.078239 17 C 6.191398 5.232390 5.174112 4.760134 11.242309 18 C 6.484466 5.913633 5.553498 4.992482 11.045454 19 C 5.723415 5.400818 4.775234 4.964869 11.291843 20 C 4.792401 4.295019 3.551293 4.490832 11.405497 21 C 5.790026 4.342190 3.767400 2.407426 9.951371 22 C 7.091819 5.398527 5.049790 1.301108 8.877114 23 C 9.195613 7.255018 7.183385 2.306094 7.771034 24 C 9.308323 7.569652 7.258449 1.376635 6.866956 25 C 10.636906 8.983217 8.586844 2.458322 5.391330 26 C 11.812976 10.040190 9.744035 3.736336 4.832209 27 C 13.047814 11.342780 10.980691 4.875520 3.509434 28 C 13.225630 11.695231 11.193600 5.074033 2.595330 29 C 12.193925 10.809537 10.208903 4.227093 3.511473 30 C 10.866863 9.436269 8.869491 2.843552 4.834428 31 C 14.585141 13.101857 12.564238 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575389 16.179219 33 H 2.148496 3.228266 2.129973 7.348368 14.530861 34 H 5.852498 4.212302 4.460745 4.126793 11.210381 35 H 7.532170 6.996749 6.633727 5.386093 10.714038 36 H 6.045077 4.890407 4.045900 2.564175 9.715905 37 H 10.054737 8.032463 8.076551 3.348605 7.733897 38 H 11.852893 9.950627 9.785849 4.090256 5.633898 39 H 13.957024 12.179296 11.879608 5.838731 3.489486 40 H 12.512887 11.286690 10.589101 4.860450 3.493012 41 H 10.091032 8.812223 8.149552 2.474328 5.652045 42 H 3.932233 3.306802 2.067198 4.960434 12.152056 43 H 4.154948 2.790072 2.084566 5.113605 12.451401 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060817 3.615601 1.517732 0.000000 15 C 4.681855 4.131585 2.686965 1.564595 0.000000 16 C 5.077802 5.052517 3.896768 2.591145 1.482953 17 C 5.836125 5.771494 4.998264 3.828768 2.454961 18 C 6.425275 5.926060 5.313557 4.369466 2.813820 19 C 5.884788 5.003783 4.510201 3.881146 2.424730 20 C 4.918011 3.924891 3.181534 2.682993 1.472790 21 C 5.489368 4.801846 2.599157 1.471908 1.581488 22 C 6.617941 6.182811 3.884370 2.622852 2.681231 23 C 8.507583 8.410321 6.087605 4.796177 4.887159 24 C 8.803450 8.386700 6.042100 4.837583 4.724329 25 C 10.204022 9.658346 7.322129 6.191090 5.954638 26 C 11.289094 10.874197 8.488282 7.335764 7.193656 27 C 12.581454 12.067346 9.695436 8.585973 8.361967 28 C 12.893215 12.179302 9.887166 8.853071 8.485718 29 C 11.962901 11.113521 8.911884 7.937472 7.471519 30 C 10.598374 9.810202 7.585628 6.568568 6.140783 31 C 14.290368 13.516416 11.247599 10.248094 9.841684 32 H 1.080138 3.134247 4.462508 4.878384 5.454759 33 H 3.148375 1.079562 2.878858 4.062268 4.430168 34 H 5.124393 5.452080 4.160404 2.760528 2.221777 35 H 7.493513 6.979369 6.341505 5.358496 3.797324 36 H 5.965619 4.905604 2.759030 2.181997 2.211434 37 H 9.279680 9.333737 7.032238 5.738104 5.863478 38 H 11.218056 10.984451 8.576473 7.390476 7.388057 39 H 13.433164 13.002943 10.602668 9.479147 9.311339 40 H 12.390456 11.395978 9.304447 8.417434 7.853858 41 H 9.922478 9.004659 6.886826 5.943949 5.411288 42 H 4.143975 2.666197 1.086726 2.175073 2.895060 43 H 3.901603 3.177457 1.093324 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761748 2.373264 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332495 0.000000 21 C 2.640449 3.725285 4.037632 3.619204 2.644905 22 C 3.104462 4.126685 4.620545 4.559297 3.864349 23 C 4.749756 5.577271 6.283847 6.593605 6.128680 24 C 4.828618 5.531303 5.926203 6.116904 5.737512 25 C 6.068908 6.585912 6.784545 7.001881 6.783420 26 C 7.182661 7.699661 8.008507 8.321960 8.109920 27 C 8.373308 8.778767 8.951095 9.268177 9.157098 28 C 8.609059 8.897381 8.840944 9.080517 9.074400 29 C 7.713268 7.962091 7.756824 7.894306 7.917211 30 C 6.403873 6.757176 6.652813 6.765765 6.685289 31 C 9.967020 10.179487 10.037252 10.281483 10.348280 32 H 5.613259 6.302837 7.021078 6.631292 5.766136 33 H 5.521182 6.145580 6.051212 4.955984 3.929542 34 H 1.082010 2.111355 3.399435 3.843460 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377472 4.349924 3.676560 2.713127 37 H 5.576317 6.348219 7.142805 7.558702 7.137746 38 H 7.278295 7.885865 8.377522 8.742650 8.450990 39 H 9.257478 9.672613 9.916370 10.283692 10.164986 40 H 8.175791 8.322901 7.931057 7.993942 8.109386 41 H 5.812466 6.128310 5.869774 5.857789 5.795265 42 H 4.299121 5.240869 5.257939 4.248733 2.947537 43 H 4.684613 5.885937 6.293352 5.539525 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092758 4.721745 3.032155 2.508934 1.400089 27 C 7.277182 5.973751 4.413338 3.780067 2.421859 28 C 7.448059 6.309129 5.212713 4.271646 2.796001 29 C 6.485982 5.518662 4.950502 3.764364 2.421356 30 C 5.126645 4.133745 3.767912 2.485200 1.399609 31 C 8.826252 7.727455 6.624511 5.707398 4.231768 32 H 6.316481 7.332820 9.050963 9.468569 10.898728 33 H 5.016050 6.466420 8.799975 8.614030 9.790200 34 H 2.971212 3.096393 4.332392 4.714755 6.047628 35 H 4.850395 5.234664 6.645132 6.196283 6.860750 36 H 1.085227 2.126333 4.476436 3.904943 4.939079 37 H 4.931834 3.482611 1.080050 2.210053 2.943450 38 H 6.288678 4.841542 2.741226 2.737983 2.161548 39 H 8.219742 6.866712 5.076362 4.654756 3.404988 40 H 6.946441 6.154465 5.889949 4.632262 3.404487 41 H 4.473651 3.736782 4.030949 2.675085 2.145756 42 H 2.759265 4.155368 6.491049 6.216739 7.364353 43 H 3.070923 4.102889 6.084187 6.130023 7.410162 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722436 32 H 11.925190 13.244530 13.626107 12.746482 11.371694 33 H 11.060850 12.184973 12.180626 11.044750 9.796987 34 H 7.017628 8.281356 8.690372 7.937570 6.609349 35 H 8.038233 8.858723 8.655792 7.581722 6.610504 36 H 6.244448 7.311353 7.309761 6.235528 4.948755 37 H 2.926240 4.256596 5.285912 5.303284 4.303234 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405000 3.871143 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609017 9.726992 9.768401 8.695794 7.430428 43 H 8.481473 9.702584 9.978556 9.090947 7.778191 31 32 33 34 35 31 C 0.000000 32 H 15.036659 0.000000 33 H 13.469527 4.163366 0.000000 34 H 10.079691 5.524257 6.068539 0.000000 35 H 9.762649 8.060123 7.049516 4.189892 0.000000 36 H 8.627188 6.889809 4.887919 3.980460 5.092426 37 H 6.626446 9.743843 9.777981 5.032211 7.444353 38 H 4.584407 11.783616 11.266190 6.953032 8.479466 39 H 2.673774 14.058538 13.157749 9.085260 9.811638 40 H 2.675435 13.216641 11.232023 8.522275 7.679875 41 H 4.599264 10.741106 8.923799 6.170455 5.859668 42 H 11.075177 5.193274 2.573655 4.776636 6.230783 43 H 11.339725 4.807812 3.535398 4.762999 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549444 0.000000 38 H 6.585207 2.284112 0.000000 39 H 8.302911 4.712429 2.456400 0.000000 40 H 6.564852 6.320952 4.954605 4.299223 0.000000 41 H 4.165126 4.771863 4.293353 4.954500 2.479074 42 H 2.498140 7.499387 8.825800 10.684645 8.971267 43 H 3.209681 6.966419 8.491376 10.557101 9.544191 41 42 43 41 H 0.000000 42 H 6.631355 0.000000 43 H 7.174270 1.778603 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): 0.3240873 0.0641934 0.0618321 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 2862.2131472250 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 = 2862.1790550114 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000018 0.000009 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3272 1785. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1751 1300. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001259 -0.000000347 0.000000134 2 9 -0.000000280 -0.000001780 0.000000072 3 9 -0.000001192 0.000000779 -0.000000116 4 8 0.000000992 0.000000400 0.000000005 5 1 0.000001043 0.000000488 0.000000149 6 7 -0.000000150 0.000001567 -0.000000166 7 7 0.000000916 0.000000995 0.000000016 8 7 0.000000163 0.000001352 -0.000000027 9 7 -0.000000050 0.000000027 0.000000023 10 7 -0.000000881 -0.000001018 -0.000000112 11 6 0.000000571 0.000000932 0.000000149 12 6 -0.000000122 0.000001366 0.000000087 13 6 0.000000235 0.000001326 -0.000000087 14 6 0.000000308 0.000000565 -0.000000023 15 6 -0.000000188 0.000000132 -0.000000151 16 6 -0.000000019 -0.000000645 0.000000013 17 6 -0.000000514 -0.000001193 -0.000000003 18 6 -0.000001204 -0.000001074 -0.000000050 19 6 -0.000001191 -0.000000204 -0.000000110 20 6 -0.000001025 0.000000111 -0.000000084 21 6 -0.000000054 0.000000432 0.000000038 22 6 0.000000388 0.000000071 0.000000071 23 6 0.000001190 -0.000000454 0.000000048 24 6 0.000000457 -0.000000328 0.000000052 25 6 0.000000225 -0.000000444 0.000000017 26 6 0.000000707 -0.000000719 -0.000000012 27 6 0.000000321 -0.000000909 0.000000044 28 6 -0.000000342 -0.000000820 -0.000000112 29 6 -0.000000747 -0.000000463 -0.000000084 30 6 -0.000000496 -0.000000508 -0.000000086 31 6 -0.000000628 -0.000000855 0.000000257 32 1 0.000000920 0.000000831 0.000000006 33 1 -0.000000705 0.000001808 -0.000000089 34 1 0.000000520 -0.000000771 0.000000058 35 1 -0.000001538 -0.000001402 -0.000000045 36 1 -0.000000399 0.000000845 -0.000000044 37 1 0.000001531 -0.000000793 0.000000132 38 1 0.000001168 -0.000000801 0.000000106 39 1 0.000000654 -0.000001050 0.000000092 40 1 -0.000001309 -0.000000433 -0.000000068 41 1 -0.000000790 -0.000000207 -0.000000056 42 1 -0.000000346 0.000001524 -0.000000036 43 1 0.000000604 0.000001667 -0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001808 RMS 0.000000705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000086 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= -2.36D-11 DEPred=-2.35D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 5.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.68183839D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487806D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29373 R2 3.24114 -0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 -0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 -0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 0.00000 0.00000 -0.00000 -0.00000 2.80237 R24 2.78317 0.00000 0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 -0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 0.00000 0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54470 R30 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 -0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 0.00000 0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 -0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 -0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 -0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86620 0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 -0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 -0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 -0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 -0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A11 2.12358 0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 -0.00000 0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90441 0.00000 0.00000 -0.00000 -0.00000 1.90440 A18 1.95828 0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A20 1.90840 -0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 0.00000 0.00000 0.00000 0.00000 2.01216 A23 2.00480 -0.00000 0.00000 -0.00000 -0.00000 2.00480 A24 2.11733 -0.00000 0.00000 -0.00000 -0.00000 2.11733 A25 2.10779 0.00000 0.00000 -0.00000 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3.13519 -0.00000 0.00000 0.00000 0.00000 3.13519 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 0.00000 0.00000 0.00000 0.00000 3.12397 D100 -0.01126 0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13370 0.00000 0.00000 0.00000 0.00000 3.13371 D104 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.148039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.676031 5.266829 7.282258 2 9 0 -1.112114 8.030636 3.892308 3 9 0 3.895931 9.709999 3.958767 4 8 0 3.114758 5.646227 4.846697 5 1 0 3.306548 5.419893 3.914979 6 7 0 5.274047 7.430753 0.934965 7 7 0 4.410493 6.014514 2.459409 8 7 0 4.980431 7.078949 3.073763 9 7 0 2.050540 7.512668 8.466841 10 7 0 -0.484248 9.387411 15.401862 11 6 0 4.610207 6.276184 1.179744 12 6 0 5.484005 7.909623 2.148401 13 6 0 4.949465 7.185140 4.522119 14 6 0 3.544695 6.939800 5.041678 15 6 0 2.434330 8.036709 4.932865 16 6 0 1.071799 7.565210 4.585956 17 6 0 0.122053 8.444073 4.215748 18 6 0 0.362460 9.864362 4.399372 19 6 0 1.650047 10.255213 4.347659 20 6 0 2.671542 9.404775 4.441711 21 6 0 3.085534 7.562544 6.293825 22 6 0 2.306351 6.890276 7.353257 23 6 0 1.026457 5.483187 8.854817 24 6 0 1.324911 6.728181 9.334693 25 6 0 0.937760 7.281963 10.646714 26 6 0 0.400379 6.469929 11.652731 27 6 0 0.030929 7.006661 12.875451 28 6 0 0.201076 8.375265 13.112402 29 6 0 0.743903 9.195433 12.117774 30 6 0 1.108013 8.648373 10.897394 31 6 0 -0.177978 8.935574 14.378814 32 1 0 4.264301 5.609174 0.403764 33 1 0 5.980195 8.834833 2.399871 34 1 0 0.846368 6.508851 4.649460 35 1 0 -0.458733 10.489155 4.744814 36 1 0 3.720749 8.339995 6.705881 37 1 0 0.459450 4.694647 9.327275 38 1 0 0.277568 5.404648 11.490591 39 1 0 -0.383097 6.371231 13.650021 40 1 0 0.876369 10.255207 12.303994 41 1 0 1.529322 9.276657 10.121816 42 1 0 5.323237 8.167790 4.797195 43 1 0 5.598915 6.417456 4.951346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186920 0.000000 3 F 5.976228 5.282537 0.000000 4 O 2.854091 4.945979 4.232362 0.000000 5 H 3.744407 5.132355 4.330623 0.977809 0.000000 6 N 7.610284 7.063200 4.029584 4.811311 4.098182 7 N 5.594300 6.051210 4.021126 2.741115 1.921186 8 N 5.649272 6.220517 2.980234 2.945629 2.502398 9 N 2.566571 5.585430 5.343825 4.209703 5.164950 10 N 9.358097 11.606244 12.257017 11.762687 12.730272 11 C 6.846083 6.571229 4.474846 4.009957 3.148693 12 C 6.916756 6.823829 3.006785 4.244655 3.749783 13 C 4.691871 6.152582 2.793244 2.416558 2.486743 14 C 3.363174 4.919029 2.995006 1.377024 1.906903 15 C 3.710377 3.695952 2.425911 2.486927 2.940166 16 C 3.594119 2.338214 3.601279 2.814989 3.169652 17 C 4.681155 1.341161 3.988830 4.145156 4.401946 18 C 5.583351 2.407080 3.564180 5.056471 5.353091 19 C 5.787618 3.575699 2.343607 4.861807 5.129476 20 C 5.116869 4.062777 1.351120 3.806197 4.069393 21 C 2.869496 4.858667 3.274263 2.401521 3.209160 22 C 1.742964 4.996448 4.690433 2.912734 3.870940 23 C 1.715138 5.974067 7.076096 4.522456 5.441032 24 C 2.543880 6.103691 6.663480 4.951392 5.917078 25 C 3.990661 7.098204 7.705503 6.407429 7.375277 26 C 4.709116 8.059008 9.050637 7.373495 8.331939 27 C 6.084175 9.113284 10.087296 8.707564 9.671483 28 C 6.769671 9.319516 9.961049 9.179273 10.147451 29 C 6.299603 8.512334 8.761818 8.431273 9.386570 30 C 4.982639 7.374401 7.552753 7.046335 8.000672 31 C 8.201106 10.566851 11.214894 10.607693 11.575568 32 H 7.357311 6.851223 5.439716 4.589388 3.644413 33 H 7.422546 7.292116 2.745948 4.936081 4.594100 34 H 3.026976 2.593214 4.474845 2.434874 2.788866 35 H 6.186156 2.682907 4.493112 6.019482 6.368939 36 H 3.735965 5.600756 3.074774 3.328690 4.060504 37 H 2.447357 6.567915 8.110736 5.294501 6.158319 38 H 4.436751 8.158488 9.399839 7.228370 8.158728 39 H 6.782928 9.924619 11.107559 9.500480 10.454165 40 H 7.123287 8.925203 8.891447 9.047893 9.983066 41 H 4.915621 6.880155 6.616026 6.597007 7.520504 42 H 5.281404 6.500106 2.262426 3.352329 3.520835 43 H 4.705966 6.982966 3.837473 2.603225 2.706313 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193099 6.625941 6.152859 0.000000 10 N 15.693234 14.242262 13.681146 7.618026 0.000000 11 C 1.354117 1.321324 2.090169 7.821929 15.424067 12 C 1.321297 2.200134 1.341603 7.202010 14.610207 13 C 3.610174 2.432206 1.452574 4.906310 12.358966 14 C 4.482944 2.876434 2.439957 3.780532 11.382294 15 C 4.941091 3.756658 3.294874 3.593175 10.951822 16 C 5.568366 4.251322 4.219074 4.002745 11.078155 17 C 6.191397 5.232418 5.174121 4.760081 11.242181 18 C 6.484462 5.913658 5.553505 4.992433 11.045324 19 C 5.723411 5.400841 4.775241 4.964837 11.291753 20 C 4.792396 4.295037 3.551298 4.490812 11.405447 21 C 5.790021 4.342195 3.767400 2.407426 9.951373 22 C 7.091813 5.398530 5.049790 1.301108 8.877115 23 C 9.195602 7.255016 7.183381 2.306093 7.771036 24 C 9.308315 7.569655 7.258452 1.376635 6.866957 25 C 10.636898 8.983222 8.586850 2.458322 5.391331 26 C 11.812973 10.040199 9.744049 3.736339 4.832210 27 C 13.047811 11.342790 10.980706 4.875522 3.509434 28 C 13.225623 11.695238 11.193612 5.074034 2.595330 29 C 12.193913 10.809539 10.208908 4.227092 3.511474 30 C 10.866850 9.436270 8.869494 2.843549 4.834429 31 C 14.585134 13.101865 12.564252 6.476293 1.159563 32 H 2.149398 2.100321 3.130811 8.575386 16.179207 33 H 2.148496 3.228266 2.129973 7.348363 14.530869 34 H 5.852497 4.212325 4.460752 4.126752 11.210299 35 H 7.532167 6.996774 6.633734 5.386039 10.713877 36 H 6.045075 4.890412 4.045901 2.564186 9.715924 37 H 10.054725 8.032458 8.076545 3.348605 7.733900 38 H 11.852896 9.950641 9.785868 4.090261 5.633898 39 H 13.957024 12.179309 11.879627 5.838734 3.489487 40 H 12.512871 11.286690 10.589104 4.860447 3.493012 41 H 10.091014 8.812219 8.149548 2.474321 5.652045 42 H 3.932234 3.306803 2.067199 4.960447 12.152091 43 H 4.154952 2.790064 2.084565 5.113625 12.451458 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480340 2.538730 0.000000 14 C 4.060817 3.615596 1.517732 0.000000 15 C 4.681859 4.131575 2.686965 1.564595 0.000000 16 C 5.077814 5.052510 3.896771 2.591145 1.482953 17 C 5.836145 5.771489 4.998268 3.828769 2.454960 18 C 6.425291 5.926052 5.313559 4.369466 2.813819 19 C 5.884803 5.003775 4.510205 3.881148 2.424732 20 C 4.918021 3.924882 3.181537 2.682994 1.472789 21 C 5.489369 4.801840 2.599156 1.471907 1.581490 22 C 6.617939 6.182805 3.884371 2.622851 2.681228 23 C 8.507576 8.410312 6.087603 4.796173 4.887156 24 C 8.803446 8.386696 6.042109 4.837583 4.724315 25 C 10.204017 9.658345 7.322146 6.191092 5.954615 26 C 11.289094 10.874202 8.488306 7.335771 7.193633 27 C 12.581453 12.067353 9.695464 8.585979 8.361939 28 C 12.893211 12.179305 9.887191 8.853075 8.485686 29 C 11.962893 11.113518 8.911902 7.937471 7.471486 30 C 10.598366 9.810196 7.585640 6.568566 6.140754 31 C 14.290364 13.516421 11.247627 10.248098 9.841649 32 H 1.080138 3.134247 4.462507 4.878385 5.454766 33 H 3.148375 1.079563 2.878859 4.062260 4.430149 34 H 5.124406 5.452076 4.160407 2.760529 2.221777 35 H 7.493530 6.979361 6.341507 5.358496 3.797324 36 H 5.965621 4.905601 2.759031 2.181998 2.211434 37 H 9.279671 9.333727 7.032234 5.738100 5.863477 38 H 11.218061 10.984462 8.576501 7.390487 7.388040 39 H 13.433165 13.002954 10.602701 9.479156 9.311311 40 H 12.390444 11.395971 9.304462 8.417430 7.853822 41 H 9.922466 9.004646 6.886830 5.943941 5.411259 42 H 4.143976 2.666198 1.086726 2.175073 2.895059 43 H 3.901599 3.177462 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761752 2.373266 1.346595 0.000000 20 C 2.442127 2.733844 2.354755 1.332495 0.000000 21 C 2.640446 3.725281 4.037629 3.619206 2.644907 22 C 3.104450 4.126670 4.620534 4.559293 3.864346 23 C 4.749742 5.577254 6.283835 6.593601 6.128676 24 C 4.828581 5.531253 5.926157 6.116876 5.737495 25 C 6.068854 6.585834 6.784470 7.001833 6.783391 26 C 7.182601 7.699574 8.008423 8.321906 8.109890 27 C 8.373239 8.778663 8.950994 9.268111 9.157061 28 C 8.608985 8.897271 8.840834 9.080442 9.074358 29 C 7.713198 7.961988 7.756719 7.894233 7.917169 30 C 6.403812 6.757089 6.652726 6.765704 6.685253 31 C 9.966941 10.179366 10.037130 10.281400 10.348233 32 H 5.613277 6.302864 7.021102 6.631313 5.766150 33 H 5.521165 6.145562 6.051188 4.955960 3.929520 34 H 1.082010 2.111356 3.399436 3.843463 3.429402 35 H 3.304121 2.190795 1.088143 2.158567 3.326616 36 H 3.480131 4.377466 4.349917 3.676558 2.713127 37 H 5.576308 6.348208 7.142799 7.558702 7.137744 38 H 7.278242 7.885786 8.377448 8.742605 8.450967 39 H 9.257407 9.672505 9.916266 10.283624 10.164949 40 H 8.175720 8.322796 7.930947 7.993863 8.109339 41 H 5.812411 6.128233 5.869696 5.857733 5.795229 42 H 4.299122 5.240871 5.257939 4.248734 2.947539 43 H 4.684616 5.885940 6.293353 5.539528 4.213468 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888728 2.423368 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862027 3.587941 2.540543 1.475791 0.000000 26 C 6.092762 4.721748 3.032154 2.508935 1.400089 27 C 7.277186 5.973753 4.413338 3.780067 2.421860 28 C 7.448060 6.309130 5.212715 4.271647 2.796002 29 C 6.485980 5.518660 4.950504 3.764364 2.421356 30 C 5.126642 4.133742 3.767914 2.485200 1.399609 31 C 8.826254 7.727456 6.624513 5.707399 4.231769 32 H 6.316484 7.332820 9.050956 9.468564 10.898721 33 H 5.016040 6.466411 8.799965 8.614025 9.790198 34 H 2.971207 3.096377 4.332372 4.714713 6.047571 35 H 4.850393 5.234653 6.645121 6.196233 6.860663 36 H 1.085227 2.126336 4.476438 3.904951 4.939092 37 H 4.931832 3.482610 1.080050 2.210053 2.943451 38 H 6.288685 4.841547 2.741223 2.737985 2.161548 39 H 8.219748 6.866715 5.076361 4.654756 3.404989 40 H 6.946437 6.154463 5.889952 4.632262 3.404487 41 H 4.473644 3.736777 4.030952 2.675084 2.145756 42 H 2.759264 4.155369 6.491049 6.216750 7.364371 43 H 3.070922 4.102891 6.084186 6.130041 7.410193 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411825 2.787121 2.409021 1.386065 0.000000 31 C 3.720945 2.454475 1.435767 2.455543 3.722437 32 H 11.925186 13.244524 13.626097 12.746469 11.371683 33 H 11.060856 12.184982 12.180629 11.044746 9.796980 34 H 7.017566 8.281286 8.690298 7.937501 6.609288 35 H 8.038133 8.858600 8.655657 7.581595 6.610402 36 H 6.244464 7.311372 7.309777 6.235541 4.948764 37 H 2.926237 4.256594 5.285914 5.303288 4.303238 38 H 1.084525 2.131927 3.385364 3.870513 3.400482 39 H 2.147730 1.084042 2.155561 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390565 3.870474 3.394163 2.146468 1.083403 42 H 8.609044 9.727023 9.768430 8.695816 7.430444 43 H 8.481515 9.702633 9.978603 9.090984 7.778219 31 32 33 34 35 31 C 0.000000 32 H 15.036649 0.000000 33 H 13.469533 4.163366 0.000000 34 H 10.079613 5.524275 6.068527 0.000000 35 H 9.762499 8.060148 7.049491 4.189893 0.000000 36 H 8.627206 6.889813 4.887912 3.980455 5.092420 37 H 6.626448 9.743834 9.777970 5.032196 7.444349 38 H 4.584407 11.783616 11.266202 6.952975 8.479378 39 H 2.673774 14.058534 13.157762 9.085187 9.811510 40 H 2.675436 13.216626 11.232015 8.522205 7.679742 41 H 4.599265 10.741093 8.923784 6.170402 5.859579 42 H 11.075210 5.193275 2.573656 4.776637 6.230782 43 H 11.339778 4.807808 3.535408 4.763002 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585226 2.284101 0.000000 39 H 8.302931 4.712425 2.456400 0.000000 40 H 6.564862 6.320958 4.954605 4.299222 0.000000 41 H 4.165129 4.771869 4.293353 4.954500 2.479075 42 H 2.498140 7.499384 8.825830 10.684680 8.971286 43 H 3.209682 6.966414 8.491422 10.557157 9.544224 41 42 43 41 H 0.000000 42 H 6.631362 0.000000 43 H 7.174286 1.778604 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): 0.3240894 0.0641937 0.0618322 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 2862.2147228814 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 = 2862.1806306389 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000059 -0.000031 0.000023 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2082 300. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2350 1836. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001190 -0.000000032 0.000000067 2 9 -0.000000204 -0.000001753 -0.000000012 3 9 -0.000001125 0.000000632 -0.000000041 4 8 0.000001014 0.000000280 0.000000152 5 1 0.000001000 0.000000610 -0.000000068 6 7 0.000000344 0.000001031 0.000000211 7 7 0.000000559 0.000000979 0.000000179 8 7 0.000000271 0.000001060 -0.000000216 9 7 0.000000165 0.000000054 -0.000000001 10 7 -0.000000794 -0.000001078 0.000000026 11 6 0.000000542 0.000001303 -0.000000233 12 6 -0.000000464 0.000001918 -0.000000204 13 6 0.000000277 0.000001316 0.000000049 14 6 0.000000556 0.000000647 0.000000155 15 6 -0.000000459 -0.000000076 0.000000290 16 6 0.000000156 -0.000000758 -0.000000050 17 6 -0.000000532 -0.000001115 -0.000000070 18 6 -0.000001271 -0.000000812 -0.000000076 19 6 -0.000001549 -0.000000844 -0.000000007 20 6 -0.000000670 0.000000476 -0.000000219 21 6 -0.000000037 0.000000725 -0.000000246 22 6 0.000000284 0.000000001 -0.000000050 23 6 0.000000836 -0.000000639 0.000000306 24 6 0.000000529 -0.000000438 -0.000000002 25 6 0.000000145 -0.000000638 0.000000005 26 6 0.000000531 -0.000000806 0.000000271 27 6 0.000000393 -0.000001140 -0.000000087 28 6 -0.000000337 -0.000000686 0.000000147 29 6 -0.000000696 -0.000000513 -0.000000215 30 6 -0.000000508 -0.000000046 0.000000074 31 6 -0.000000565 -0.000000887 -0.000000281 32 1 0.000000968 0.000000836 0.000000161 33 1 -0.000000698 0.000001706 -0.000000131 34 1 0.000000523 -0.000000684 0.000000079 35 1 -0.000001486 -0.000001459 -0.000000075 36 1 -0.000000371 0.000000665 -0.000000045 37 1 0.000001545 -0.000000724 0.000000107 38 1 0.000001205 -0.000000724 0.000000128 39 1 0.000000752 -0.000001053 0.000000047 40 1 -0.000001302 -0.000000469 -0.000000110 41 1 -0.000000882 -0.000000220 0.000000027 42 1 -0.000000318 0.000001551 -0.000000098 43 1 0.000000483 0.000001807 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001918 RMS 0.000000713 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 0.000000088 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= 3.41D-11 DEPred=-4.15D-11 R=-8.22D-01 Trust test=-8.22D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.38801860D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487778D-03 Quartic linear search produced a step of -0.74493. Iteration 1 RMS(Cart)= 0.00003433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 -0.00000 -0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 -0.00000 -0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 -0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 -0.00000 0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 -0.00000 0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 -0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 -0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 -0.00000 0.00000 2.19126 R16 2.04117 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1.90881 A6 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 -0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 0.00000 -0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 -0.00000 0.00000 0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 -0.00000 -0.00000 -0.00000 2.12358 A12 1.92772 -0.00000 -0.00000 0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 0.00000 0.00000 -0.00000 0.00000 2.14420 A15 1.92756 0.00000 -0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 -0.00000 -0.00000 -0.00000 -0.00000 1.88721 A17 1.90440 0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 -0.00000 -0.00000 0.00000 0.00000 1.87749 A20 1.90840 0.00000 -0.00000 0.00000 -0.00000 1.90840 A21 1.97400 -0.00000 0.00000 0.00000 0.00000 1.97400 A22 2.01216 -0.00000 -0.00000 0.00000 -0.00000 2.01215 A23 2.00480 0.00000 0.00000 -0.00000 -0.00000 2.00480 A24 2.11733 0.00000 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3.13372 D94 -0.00711 0.00000 0.00000 -0.00000 -0.00000 -0.00711 D95 -0.00717 0.00000 -0.00000 -0.00000 -0.00000 -0.00717 D96 3.13519 0.00000 -0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 -0.00000 0.00000 -3.13999 D99 3.12397 -0.00000 -0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 -0.00000 -0.00000 -0.00000 -0.01126 D101 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 -0.00000 0.00000 -3.13956 D103 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 -0.00000 -0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 -0.00000 -0.00000 0.00000 0.00000 0.00342 D106 -3.13986 0.00000 -0.00000 0.00000 0.00000 -3.13986 D107 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 -0.00000 0.00000 -0.00000 -0.00186 D109 0.00100 0.00000 0.00000 -0.00000 0.00000 0.00100 D110 -3.14138 0.00000 0.00000 -0.00000 0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 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 0.000034 0.000004 NO Predicted change in Energy=-3.613631D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675963 5.266857 7.282237 2 9 0 -1.112109 8.030619 3.892236 3 9 0 3.895927 9.709996 3.958759 4 8 0 3.114755 5.646228 4.846707 5 1 0 3.306541 5.419897 3.914987 6 7 0 5.274090 7.430746 0.934987 7 7 0 4.410493 6.014525 2.459423 8 7 0 4.980439 7.078952 3.073782 9 7 0 2.050527 7.512674 8.466844 10 7 0 -0.484181 9.387385 15.401903 11 6 0 4.610228 6.276188 1.179760 12 6 0 5.484038 7.909616 2.148425 13 6 0 4.949460 7.185145 4.522138 14 6 0 3.544686 6.939804 5.041684 15 6 0 2.434319 8.036707 4.932850 16 6 0 1.071794 7.565203 4.585921 17 6 0 0.122051 8.444062 4.215696 18 6 0 0.362450 9.864352 4.399320 19 6 0 1.650036 10.255204 4.347623 20 6 0 2.671534 9.404772 4.441691 21 6 0 3.085506 7.562555 6.293821 22 6 0 2.306317 6.890289 7.353250 23 6 0 1.026401 5.483210 8.854803 24 6 0 1.324887 6.728192 9.334691 25 6 0 0.937756 7.281966 10.646721 26 6 0 0.400403 6.469923 11.652746 27 6 0 0.030970 7.006648 12.875475 28 6 0 0.201109 8.375253 13.112425 29 6 0 0.743908 9.195430 12.117790 30 6 0 1.108000 8.648378 10.897401 31 6 0 -0.177927 8.935555 14.378846 32 1 0 4.264323 5.609181 0.403777 33 1 0 5.980239 8.834819 2.399900 34 1 0 0.846365 6.508844 4.649424 35 1 0 -0.458749 10.489143 4.744751 36 1 0 3.720714 8.340010 6.705880 37 1 0 0.459379 4.694679 9.327255 38 1 0 0.277602 5.404642 11.490604 39 1 0 -0.383033 6.371212 13.650050 40 1 0 0.876367 10.255205 12.304011 41 1 0 1.529288 9.276668 10.121818 42 1 0 5.323226 8.167798 4.797214 43 1 0 5.598908 6.417465 4.951373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186891 0.000000 3 F 5.976223 5.282534 0.000000 4 O 2.854094 4.945980 4.232362 0.000000 5 H 3.744407 5.132334 4.330616 0.977809 0.000000 6 N 7.610290 7.063195 4.029579 4.811318 4.098190 7 N 5.594301 6.051176 4.021106 2.741114 1.921187 8 N 5.649279 6.220505 2.980225 2.945630 2.502403 9 N 2.566571 5.585478 5.343833 4.209702 5.164948 10 N 9.358095 11.606357 12.257038 11.762685 12.730270 11 C 6.846086 6.571202 4.474829 4.009961 3.148698 12 C 6.916766 6.823832 3.006788 4.244662 3.749791 13 C 4.691883 6.152579 2.793241 2.416558 2.486748 14 C 3.363177 4.919029 2.995006 1.377024 1.906902 15 C 3.710363 3.695953 2.425912 2.486927 2.940155 16 C 3.594097 2.338214 3.601277 2.814989 3.169635 17 C 4.681127 1.341161 3.988828 4.145157 4.401928 18 C 5.583323 2.407080 3.564180 5.056472 5.353076 19 C 5.787594 3.575697 2.343607 4.861805 5.129462 20 C 5.116855 4.062777 1.351119 3.806197 4.069383 21 C 2.869497 4.858670 3.274263 2.401521 3.209157 22 C 1.742964 4.996460 4.690435 2.912734 3.870937 23 C 1.715139 5.974076 7.076097 4.522458 5.441032 24 C 2.543879 6.103735 6.663487 4.951392 5.917076 25 C 3.990660 7.098274 7.705514 6.407428 7.375275 26 C 4.709115 8.059093 9.050646 7.373490 8.331933 27 C 6.084174 9.113381 10.087309 8.707559 9.671478 28 C 6.769669 9.319614 9.961066 9.179271 10.147449 29 C 6.299602 8.512421 8.761837 8.431275 9.386571 30 C 4.982638 7.374473 7.552770 7.046338 8.000674 31 C 8.201104 10.566958 11.214913 10.607691 11.575566 32 H 7.357310 6.851185 5.439696 4.589390 3.644416 33 H 7.422558 7.292133 2.745966 4.936089 4.594109 34 H 3.026957 2.593214 4.474843 2.434875 2.788847 35 H 6.186122 2.682910 4.493112 6.019481 6.368922 36 H 3.735969 5.600758 3.074774 3.328689 4.060503 37 H 2.447358 6.567914 8.110735 5.294504 6.158321 38 H 4.436750 8.158569 9.399843 7.228359 8.158718 39 H 6.782928 9.924723 11.107570 9.500473 10.454158 40 H 7.123285 8.925289 8.891470 9.047897 9.983070 41 H 4.915620 6.880211 6.616045 6.597014 7.520509 42 H 5.281414 6.500104 2.262424 3.352329 3.520838 43 H 4.705989 6.982964 3.837471 2.603224 2.706323 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193103 6.625934 6.152854 0.000000 10 N 15.693240 14.242254 13.681137 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821928 15.424068 12 C 1.321297 2.200134 1.341604 7.202012 14.610206 13 C 3.610174 2.432207 1.452574 4.906301 12.358948 14 C 4.482948 2.876428 2.439956 3.780531 11.382291 15 C 4.941093 3.756638 3.294869 3.593190 10.951850 16 C 5.568365 4.251295 4.219065 4.002779 11.078215 17 C 6.191395 5.232388 5.174111 4.760122 11.242268 18 C 6.484462 5.913630 5.553496 4.992469 11.045412 19 C 5.723410 5.400814 4.775231 4.964861 11.291815 20 C 4.792395 4.295013 3.551289 4.490829 11.405485 21 C 5.790023 4.342188 3.767399 2.407426 9.951373 22 C 7.091817 5.398525 5.049789 1.301108 8.877115 23 C 9.195609 7.255016 7.183384 2.306094 7.771033 24 C 9.308320 7.569650 7.258449 1.376635 6.866956 25 C 10.636903 8.983216 8.586845 2.458322 5.391331 26 C 11.812974 10.040189 9.744038 3.736336 4.832209 27 C 13.047812 11.342780 10.980694 4.875520 3.509434 28 C 13.225628 11.695231 11.193603 5.074034 2.595330 29 C 12.193922 10.809535 10.208906 4.227094 3.511474 30 C 10.866859 9.436267 8.869493 2.843553 4.834429 31 C 14.585139 13.101858 12.564243 6.476293 1.159563 32 H 2.149398 2.100321 3.130811 8.575385 16.179211 33 H 2.148496 3.228266 2.129973 7.348368 14.530868 34 H 5.852494 4.212299 4.460744 4.126787 11.210359 35 H 7.532167 6.996746 6.633725 5.386075 10.713982 36 H 6.045076 4.890407 4.045901 2.564177 9.715912 37 H 10.054733 8.032460 8.076550 3.348605 7.733896 38 H 11.852892 9.950627 9.785851 4.090255 5.633898 39 H 13.957023 12.179297 11.879612 5.838731 3.489487 40 H 12.512883 11.286689 10.589104 4.860451 3.493012 41 H 10.091027 8.812220 8.149553 2.474329 5.652045 42 H 3.932233 3.306802 2.067198 4.960436 12.152069 43 H 4.154949 2.790073 2.084567 5.113612 12.451424 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060815 3.615601 1.517732 0.000000 15 C 4.681847 4.131582 2.686964 1.564595 0.000000 16 C 5.077796 5.052515 3.896769 2.591146 1.482953 17 C 5.836122 5.771495 4.998265 3.828770 2.454960 18 C 6.425270 5.926060 5.313557 4.369466 2.813819 19 C 5.884782 5.003782 4.510201 3.881146 2.424731 20 C 4.918004 3.924887 3.181534 2.682993 1.472790 21 C 5.489365 4.801845 2.599158 1.471908 1.581489 22 C 6.617938 6.182811 3.884371 2.622851 2.681230 23 C 8.507579 8.410320 6.087607 4.796175 4.887156 24 C 8.803447 8.386700 6.042103 4.837582 4.724326 25 C 10.204018 9.658347 7.322135 6.191090 5.954633 26 C 11.289091 10.874198 8.488288 7.335765 7.193651 27 C 12.581451 12.067348 9.695444 8.585974 8.361961 28 C 12.893212 12.179305 9.887175 8.853073 8.485711 29 C 11.962896 11.113523 8.911893 7.937473 7.471511 30 C 10.598370 9.810202 7.585634 6.568569 6.140776 31 C 14.290365 13.516420 11.247610 10.248096 9.841676 32 H 1.080138 3.134247 4.462508 4.878382 5.454751 33 H 3.148375 1.079562 2.878858 4.062268 4.430166 34 H 5.124388 5.452079 4.160405 2.760530 2.221777 35 H 7.493509 6.979369 6.341504 5.358495 3.797323 36 H 5.965618 4.905604 2.759033 2.181998 2.211434 37 H 9.279676 9.333736 7.032240 5.738103 5.863474 38 H 11.218054 10.984452 8.576478 7.390476 7.388053 39 H 13.433161 13.002946 10.602677 9.479148 9.311333 40 H 12.390450 11.395980 9.304456 8.417435 7.853850 41 H 9.922473 9.004659 6.886832 5.943949 5.411282 42 H 4.143975 2.666197 1.086726 2.175073 2.895059 43 H 3.901604 3.177456 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640448 3.725282 4.037628 3.619202 2.644905 22 C 3.104459 4.126679 4.620538 4.559293 3.864348 23 C 4.749748 5.577258 6.283833 6.593597 6.128676 24 C 4.828608 5.531287 5.926185 6.116893 5.737508 25 C 6.068894 6.585888 6.784520 7.001865 6.783413 26 C 7.182647 7.699638 8.008482 8.321944 8.109913 27 C 8.373290 8.778737 8.951064 9.268157 9.157089 28 C 8.609039 8.897347 8.840908 9.080494 9.074390 29 C 7.713248 7.962057 7.756787 7.894281 7.917200 30 C 6.403855 6.757147 6.652782 6.765744 6.685280 31 C 9.966998 10.179449 10.037212 10.281457 10.348268 32 H 5.613251 6.302832 7.021072 6.631286 5.766128 33 H 5.521181 6.145581 6.051212 4.955984 3.929540 34 H 1.082010 2.111355 3.399436 3.843461 3.429401 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480133 4.377467 4.349916 3.676554 2.713125 37 H 5.576307 6.348204 7.142791 7.558693 7.137741 38 H 7.278284 7.885846 8.377502 8.742638 8.450984 39 H 9.257460 9.672583 9.916340 10.283673 10.164977 40 H 8.175770 8.322865 7.931017 7.993915 8.109374 41 H 5.812449 6.128281 5.869742 5.857767 5.795255 42 H 4.299121 5.240869 5.257938 4.248732 2.947536 43 H 4.684615 5.885939 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092758 4.721745 3.032155 2.508934 1.400089 27 C 7.277183 5.973751 4.413337 3.780067 2.421859 28 C 7.448060 6.309130 5.212713 4.271646 2.796001 29 C 6.485983 5.518662 4.950501 3.764364 2.421356 30 C 5.126646 4.133745 3.767911 2.485200 1.399609 31 C 8.826254 7.727456 6.624511 5.707399 4.231768 32 H 6.316478 7.332817 9.050958 9.468564 10.898723 33 H 5.016050 6.466419 8.799975 8.614030 9.790201 34 H 2.971212 3.096391 4.332383 4.714746 6.047614 35 H 4.850390 5.234655 6.645116 6.196262 6.860719 36 H 1.085227 2.126334 4.476438 3.904945 4.939082 37 H 4.931833 3.482611 1.080050 2.210053 2.943449 38 H 6.288678 4.841542 2.741227 2.737983 2.161548 39 H 8.219743 6.866712 5.076362 4.654756 3.404989 40 H 6.946442 6.154466 5.889948 4.632262 3.404487 41 H 4.473652 3.736782 4.030948 2.675085 2.145756 42 H 2.759265 4.155369 6.491051 6.216742 7.364358 43 H 3.070926 4.102893 6.084194 6.130032 7.410175 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454475 1.435767 2.455543 3.722437 32 H 11.925186 13.244524 13.626100 12.746474 11.371686 33 H 11.060853 12.184977 12.180630 11.044754 9.796990 34 H 7.017615 8.281340 8.690353 7.937552 6.609333 35 H 8.038201 8.858683 8.655745 7.581674 6.610463 36 H 6.244451 7.311358 7.309766 6.235533 4.948759 37 H 2.926240 4.256595 5.285910 5.303282 4.303232 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147730 1.084042 2.155562 3.405001 3.871143 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609023 9.727000 9.768411 8.695804 7.430436 43 H 8.481486 9.702600 9.978574 9.090965 7.778205 31 32 33 34 35 31 C 0.000000 32 H 15.036652 0.000000 33 H 13.469533 4.163366 0.000000 34 H 10.079671 5.524250 6.068540 0.000000 35 H 9.762597 8.060117 7.049516 4.189892 0.000000 36 H 8.627194 6.889807 4.887920 3.980460 5.092417 37 H 6.626444 9.743837 9.777980 5.032202 7.444335 38 H 4.584408 11.783612 11.266192 6.953021 8.479441 39 H 2.673774 14.058534 13.157754 9.085243 9.811598 40 H 2.675435 13.216632 11.232027 8.522255 7.679823 41 H 4.599264 10.741098 8.923800 6.170440 5.859628 42 H 11.075189 5.193274 2.573655 4.776636 6.230781 43 H 11.339746 4.807814 3.535396 4.763002 7.301812 36 37 38 39 40 36 H 0.000000 37 H 5.549446 0.000000 38 H 6.585210 2.284113 0.000000 39 H 8.302916 4.712429 2.456401 0.000000 40 H 6.564857 6.320950 4.954605 4.299223 0.000000 41 H 4.165129 4.771861 4.293353 4.954501 2.479074 42 H 2.498141 7.499389 8.825804 10.684654 8.971278 43 H 3.209687 6.966426 8.491387 10.557118 9.544209 41 42 43 41 H 0.000000 42 H 6.631362 0.000000 43 H 7.174283 1.778603 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): 0.3240885 0.0641935 0.0618321 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 2862.2140654687 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 = 2862.1799732280 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000001 0.000006 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000045 0.000024 -0.000018 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2286. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3451 1166. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2286. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1679 205. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001193 -0.000000285 0.000000185 2 9 -0.000000188 -0.000001792 0.000000030 3 9 -0.000001143 0.000000728 -0.000000090 4 8 0.000000905 0.000000530 0.000000077 5 1 0.000001147 0.000000456 0.000000042 6 7 0.000000095 0.000001311 -0.000000123 7 7 0.000000835 0.000001045 0.000000016 8 7 0.000000326 0.000001198 0.000000002 9 7 -0.000000076 0.000000056 -0.000000126 10 7 -0.000000799 -0.000001020 0.000000028 11 6 0.000000562 0.000000973 0.000000063 12 6 -0.000000427 0.000001610 0.000000054 13 6 0.000000075 0.000001373 -0.000000076 14 6 0.000000309 0.000000623 0.000000006 15 6 -0.000000095 0.000000057 0.000000011 16 6 -0.000000108 -0.000000607 -0.000000058 17 6 -0.000000609 -0.000001087 -0.000000020 18 6 -0.000001105 -0.000001012 -0.000000047 19 6 -0.000001506 -0.000000504 -0.000000086 20 6 -0.000000911 0.000000351 -0.000000070 21 6 0.000000137 0.000000412 0.000000025 22 6 0.000000325 0.000000154 0.000000055 23 6 0.000001116 -0.000000544 0.000000072 24 6 0.000000481 -0.000000363 0.000000022 25 6 0.000000205 -0.000000477 0.000000033 26 6 0.000000476 -0.000000712 0.000000124 27 6 0.000000366 -0.000000597 0.000000092 28 6 -0.000000335 -0.000000735 0.000000111 29 6 -0.000000832 -0.000000685 0.000000194 30 6 -0.000000419 -0.000000350 0.000000044 31 6 -0.000000535 -0.000001089 -0.000000444 32 1 0.000000961 0.000000827 0.000000022 33 1 -0.000000672 0.000001823 -0.000000104 34 1 0.000000513 -0.000000852 0.000000041 35 1 -0.000001506 -0.000001432 -0.000000090 36 1 -0.000000334 0.000000737 -0.000000026 37 1 0.000001528 -0.000000798 0.000000151 38 1 0.000001134 -0.000000816 0.000000069 39 1 0.000000679 -0.000001037 0.000000006 40 1 -0.000001239 -0.000000504 -0.000000096 41 1 -0.000000771 -0.000000206 -0.000000071 42 1 -0.000000284 0.000001554 -0.000000054 43 1 0.000000528 0.000001684 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001823 RMS 0.000000702 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 0.000000084 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= -5.00D-11 DEPred=-3.61D-11 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.31423432D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487809D-03 Quartic linear search produced a step of -0.13809. Iteration 1 RMS(Cart)= 0.00001376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29372 R2 3.24114 0.00000 -0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 -0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 -0.00000 0.00000 0.00000 2.60146 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 -0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.95666 -0.00000 0.00000 -0.00000 -0.00000 2.95665 R22 2.78150 -0.00000 -0.00000 0.00000 0.00000 2.78150 R23 2.80238 0.00000 -0.00000 0.00000 0.00000 2.80238 R24 2.78317 0.00000 -0.00000 0.00000 0.00000 2.78317 R25 2.98858 0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 -0.00000 -0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 -0.00000 -0.00000 0.00000 0.00000 2.74416 R29 2.54469 -0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 -0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 0.00000 0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 0.00000 -0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 0.00000 -0.00000 0.00000 0.00000 2.64578 R38 2.64488 0.00000 -0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 -0.00000 -0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 -0.00000 -0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 -0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 0.00000 -0.00000 0.00000 0.00000 1.55291 A2 1.86620 -0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 -0.00000 -0.00000 0.00000 -0.00000 1.79354 A4 1.79261 0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 -0.00000 -0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 -0.00000 -0.00000 0.00000 -0.00000 2.09514 A7 2.27901 0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 -0.00000 -0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 -0.00000 -0.00000 -0.00000 -0.00000 2.15754 A11 2.12358 0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 -0.00000 0.00000 -0.00000 0.00000 1.92772 A13 2.21125 -0.00000 -0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 0.00000 -0.00000 0.00000 0.00000 2.14420 A15 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 -0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90441 -0.00000 -0.00000 -0.00000 -0.00000 1.90441 A18 1.95828 -0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 0.00000 -0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 0.00000 -0.00000 0.00000 0.00000 1.97400 A22 2.01215 -0.00000 0.00000 0.00000 0.00000 2.01215 A23 2.00480 -0.00000 0.00000 -0.00000 -0.00000 2.00480 A24 2.11732 -0.00000 0.00000 -0.00000 0.00000 2.11732 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-0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 -0.00000 -0.00000 -0.00000 0.00191 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 0.000014 0.000004 NO Predicted change in Energy=-2.161290D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675959 5.266859 7.282236 2 9 0 -1.112115 8.030609 3.892230 3 9 0 3.895916 9.709999 3.958751 4 8 0 3.114757 5.646230 4.846707 5 1 0 3.306550 5.419897 3.914989 6 7 0 5.274100 7.430742 0.934991 7 7 0 4.410505 6.014522 2.459428 8 7 0 4.980443 7.078955 3.073785 9 7 0 2.050519 7.512677 8.466841 10 7 0 -0.484161 9.387382 15.401911 11 6 0 4.610243 6.276182 1.179765 12 6 0 5.484040 7.909619 2.148427 13 6 0 4.949458 7.185153 4.522141 14 6 0 3.544683 6.939808 5.041683 15 6 0 2.434313 8.036707 4.932845 16 6 0 1.071790 7.565199 4.585915 17 6 0 0.122044 8.444055 4.215690 18 6 0 0.362440 9.864346 4.399315 19 6 0 1.650024 10.255202 4.347619 20 6 0 2.671525 9.404772 4.441685 21 6 0 3.085499 7.562559 6.293819 22 6 0 2.306311 6.890293 7.353248 23 6 0 1.026398 5.483212 8.854801 24 6 0 1.324881 6.728194 9.334690 25 6 0 0.937754 7.281967 10.646721 26 6 0 0.400383 6.469928 11.652739 27 6 0 0.030956 7.006651 12.875470 28 6 0 0.201117 8.375252 13.112429 29 6 0 0.743933 9.195425 12.117800 30 6 0 1.108019 8.648375 10.897410 31 6 0 -0.177912 8.935552 14.378852 32 1 0 4.264345 5.609170 0.403783 33 1 0 5.980235 8.834825 2.399900 34 1 0 0.846365 6.508838 4.649415 35 1 0 -0.458761 10.489135 4.744746 36 1 0 3.720703 8.340017 6.705878 37 1 0 0.459380 4.694678 9.327255 38 1 0 0.277564 5.404649 11.490591 39 1 0 -0.383061 6.371218 13.650040 40 1 0 0.876409 10.255197 12.304029 41 1 0 1.529321 9.276662 10.121832 42 1 0 5.323220 8.167808 4.797216 43 1 0 5.598908 6.417477 4.951380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186888 0.000000 3 F 5.976224 5.282533 0.000000 4 O 2.854096 4.945981 4.232362 0.000000 5 H 3.744409 5.132341 4.330617 0.977809 0.000000 6 N 7.610292 7.063203 4.029582 4.811317 4.098188 7 N 5.594302 6.051186 4.021109 2.741114 1.921186 8 N 5.649280 6.220510 2.980227 2.945630 2.502402 9 N 2.566571 5.585479 5.343837 4.209702 5.164949 10 N 9.358095 11.606374 12.257041 11.762684 12.730270 11 C 6.846087 6.571214 4.474833 4.009960 3.148697 12 C 6.916766 6.823837 3.006789 4.244661 3.749789 13 C 4.691884 6.152580 2.793243 2.416558 2.486747 14 C 3.363178 4.919030 2.995007 1.377024 1.906902 15 C 3.710364 3.695953 2.425912 2.486926 2.940157 16 C 3.594097 2.338214 3.601277 2.814990 3.169639 17 C 4.681124 1.341161 3.988828 4.145158 4.401934 18 C 5.583319 2.407081 3.564180 5.056472 5.353081 19 C 5.787592 3.575696 2.343607 4.861805 5.129465 20 C 5.116855 4.062777 1.351119 3.806197 4.069385 21 C 2.869497 4.858669 3.274266 2.401521 3.209158 22 C 1.742964 4.996459 4.690437 2.912734 3.870938 23 C 1.715139 5.974076 7.076099 4.522459 5.441033 24 C 2.543880 6.103737 6.663490 4.951392 5.917077 25 C 3.990660 7.098280 7.705518 6.407428 7.375277 26 C 4.709115 8.059087 9.050650 7.373491 8.331935 27 C 6.084175 9.113381 10.087313 8.707560 9.671480 28 C 6.769670 9.319627 9.961070 9.179271 10.147450 29 C 6.299603 8.512445 8.761842 8.431274 9.386572 30 C 4.982639 7.374495 7.552774 7.046337 8.000675 31 C 8.201105 10.566973 11.214917 10.607691 11.575566 32 H 7.357311 6.851200 5.439700 4.589390 3.644416 33 H 7.422559 7.292135 2.745966 4.936088 4.594107 34 H 3.026959 2.593214 4.474842 2.434875 2.788850 35 H 6.186118 2.682910 4.493112 6.019481 6.368927 36 H 3.735970 5.600757 3.074778 3.328689 4.060503 37 H 2.447357 6.567916 8.110737 5.294505 6.158323 38 H 4.436750 8.158552 9.399847 7.228362 8.158721 39 H 6.782928 9.924715 11.107574 9.500474 10.454160 40 H 7.123286 8.925323 8.891475 9.047896 9.983070 41 H 4.915621 6.880245 6.616050 6.597013 7.520510 42 H 5.281415 6.500104 2.262426 3.352329 3.520837 43 H 4.705989 6.982966 3.837472 2.603225 2.706322 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193104 6.625935 6.152854 0.000000 10 N 15.693240 14.242254 13.681133 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821930 15.424070 12 C 1.321297 2.200134 1.341604 7.202013 14.610203 13 C 3.610174 2.432207 1.452574 4.906300 12.358941 14 C 4.482948 2.876429 2.439957 3.780531 11.382290 15 C 4.941096 3.756642 3.294870 3.593192 10.951856 16 C 5.568369 4.251301 4.219068 4.002781 11.078226 17 C 6.191403 5.232397 5.174116 4.760122 11.242281 18 C 6.484472 5.913640 5.553502 4.992467 11.045422 19 C 5.723419 5.400822 4.775236 4.964860 11.291822 20 C 4.792400 4.295019 3.551292 4.490830 11.405490 21 C 5.790025 4.342190 3.767399 2.407426 9.951371 22 C 7.091818 5.398526 5.049790 1.301108 8.877114 23 C 9.195611 7.255017 7.183385 2.306094 7.771034 24 C 9.308321 7.569651 7.258449 1.376635 6.866956 25 C 10.636905 8.983217 8.586845 2.458322 5.391330 26 C 11.812977 10.040191 9.744040 3.736338 4.832209 27 C 13.047814 11.342782 10.980695 4.875521 3.509434 28 C 13.225630 11.695231 11.193602 5.074033 2.595330 29 C 12.193923 10.809535 10.208902 4.227093 3.511473 30 C 10.866861 9.436267 8.869489 2.843551 4.834428 31 C 14.585140 13.101857 12.564240 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575387 16.179216 33 H 2.148496 3.228266 2.129973 7.348368 14.530864 34 H 5.852495 4.212302 4.460744 4.126793 11.210373 35 H 7.532178 6.996755 6.633730 5.386073 10.713994 36 H 6.045078 4.890408 4.045902 2.564175 9.715906 37 H 10.054734 8.032461 8.076550 3.348605 7.733898 38 H 11.852895 9.950631 9.785857 4.090259 5.633898 39 H 13.957026 12.179299 11.879614 5.838733 3.489486 40 H 12.512884 11.286688 10.589098 4.860448 3.493011 41 H 10.091028 8.812219 8.149547 2.474325 5.652044 42 H 3.932234 3.306802 2.067198 4.960435 12.152061 43 H 4.154948 2.790072 2.084566 5.113608 12.451411 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615601 1.517732 0.000000 15 C 4.681851 4.131582 2.686964 1.564594 0.000000 16 C 5.077802 5.052517 3.896769 2.591146 1.482954 17 C 5.836133 5.771499 4.998267 3.828770 2.454961 18 C 6.425283 5.926065 5.313558 4.369466 2.813819 19 C 5.884793 5.003787 4.510201 3.881146 2.424730 20 C 4.918011 3.924890 3.181534 2.682993 1.472790 21 C 5.489367 4.801846 2.599157 1.471908 1.581489 22 C 6.617940 6.182811 3.884371 2.622852 2.681231 23 C 8.507581 8.410320 6.087606 4.796176 4.887157 24 C 8.803449 8.386700 6.042102 4.837583 4.724329 25 C 10.204020 9.658347 7.322132 6.191091 5.954636 26 C 11.289094 10.874200 8.488290 7.335767 7.193653 27 C 12.581453 12.067350 9.695444 8.585975 8.361963 28 C 12.893214 12.179304 9.887170 8.853072 8.485716 29 C 11.962899 11.113520 8.911884 7.937471 7.471519 30 C 10.598372 9.810200 7.585626 6.568567 6.140784 31 C 14.290367 13.516418 11.247603 10.248095 9.841682 32 H 1.080138 3.134247 4.462508 4.878384 5.454755 33 H 3.148375 1.079563 2.878858 4.062268 4.430165 34 H 5.124391 5.452078 4.160405 2.760530 2.221778 35 H 7.493522 6.979374 6.341505 5.358494 3.797323 36 H 5.965620 4.905605 2.759032 2.181998 2.211434 37 H 9.279677 9.333736 7.032239 5.738103 5.863477 38 H 11.218057 10.984457 8.576484 7.390480 7.388053 39 H 13.433164 13.002948 10.602679 9.479150 9.311334 40 H 12.390453 11.395975 9.304444 8.417432 7.853859 41 H 9.922475 9.004654 6.886819 5.943945 5.411292 42 H 4.143976 2.666197 1.086726 2.175073 2.895058 43 H 3.901603 3.177456 1.093325 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640448 3.725281 4.037625 3.619200 2.644905 22 C 3.104460 4.126677 4.620535 4.559291 3.864348 23 C 4.749750 5.577257 6.283831 6.593595 6.128676 24 C 4.828612 5.531288 5.926185 6.116893 5.737509 25 C 6.068901 6.585893 6.784522 7.001867 6.783416 26 C 7.182647 7.699633 8.008475 8.321940 8.109913 27 C 8.373293 8.778736 8.951061 9.268156 9.157091 28 C 8.609048 8.897357 8.840916 9.080498 9.074394 29 C 7.713263 7.962076 7.756804 7.894292 7.917208 30 C 6.403870 6.757165 6.652797 6.765754 6.685287 31 C 9.967008 10.179460 10.037221 10.281463 10.348273 32 H 5.613259 6.302845 7.021087 6.631298 5.766136 33 H 5.521181 6.145583 6.051214 4.955986 3.929540 34 H 1.082010 2.111355 3.399436 3.843461 3.429401 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480134 4.377466 4.349914 3.676552 2.713125 37 H 5.576310 6.348205 7.142790 7.558693 7.137742 38 H 7.278278 7.885833 8.377487 8.742629 8.450983 39 H 9.257459 9.672577 9.916332 10.283668 10.164977 40 H 8.175790 8.322891 7.931042 7.993932 8.109384 41 H 5.812471 6.128309 5.869768 5.857785 5.795266 42 H 4.299121 5.240869 5.257937 4.248731 2.947536 43 H 4.684616 5.885940 6.293352 5.539525 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092760 4.721747 3.032154 2.508934 1.400089 27 C 7.277184 5.973752 4.413338 3.780067 2.421860 28 C 7.448059 6.309130 5.212714 4.271647 2.796002 29 C 6.485981 5.518661 4.950503 3.764364 2.421356 30 C 5.126644 4.133744 3.767913 2.485200 1.399609 31 C 8.826253 7.727456 6.624512 5.707398 4.231768 32 H 6.316481 7.332819 9.050960 9.468567 10.898726 33 H 5.016050 6.466419 8.799975 8.614030 9.790201 34 H 2.971214 3.096394 4.332389 4.714752 6.047624 35 H 4.850387 5.234651 6.645112 6.196260 6.860720 36 H 1.085227 2.126334 4.476437 3.904944 4.939081 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288682 4.841545 2.741225 2.737984 2.161548 39 H 8.219745 6.866714 5.076362 4.654756 3.404988 40 H 6.946438 6.154464 5.889950 4.632262 3.404487 41 H 4.473647 3.736780 4.030951 2.675085 2.145756 42 H 2.759264 4.155368 6.491051 6.216741 7.364356 43 H 3.070924 4.102891 6.084192 6.130028 7.410169 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722436 32 H 11.925188 13.244527 13.626105 12.746479 11.371691 33 H 11.060855 12.184978 12.180628 11.044749 9.796985 34 H 7.017618 8.281345 8.690366 7.937570 6.609351 35 H 8.038192 8.858678 8.655753 7.581694 6.610482 36 H 6.244453 7.311358 7.309762 6.235526 4.948751 37 H 2.926238 4.256595 5.285913 5.303286 4.303236 38 H 1.084525 2.131928 3.385363 3.870513 3.400482 39 H 2.147729 1.084041 2.155561 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609025 9.727000 9.768406 8.695794 7.430426 43 H 8.481487 9.702598 9.978565 9.090949 7.778191 31 32 33 34 35 31 C 0.000000 32 H 15.036656 0.000000 33 H 13.469529 4.163366 0.000000 34 H 10.079684 5.524254 6.068538 0.000000 35 H 9.762607 8.060133 7.049518 4.189893 0.000000 36 H 8.627189 6.889810 4.887920 3.980462 5.092413 37 H 6.626447 9.743839 9.777980 5.032208 7.444333 38 H 4.584407 11.783614 11.266198 6.953018 8.479422 39 H 2.673773 14.058536 13.157756 9.085245 9.811587 40 H 2.675435 13.216638 11.232019 8.522277 7.679854 41 H 4.599264 10.741104 8.923793 6.170463 5.859659 42 H 11.075182 5.193274 2.573655 4.776636 6.230779 43 H 11.339735 4.807812 3.535397 4.763002 7.301811 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585216 2.284106 0.000000 39 H 8.302918 4.712427 2.456400 0.000000 40 H 6.564847 6.320955 4.954605 4.299222 0.000000 41 H 4.165117 4.771866 4.293353 4.954500 2.479074 42 H 2.498141 7.499388 8.825812 10.684657 8.971263 43 H 3.209685 6.966424 8.491395 10.557120 9.544188 41 42 43 41 H 0.000000 42 H 6.631347 0.000000 43 H 7.174262 1.778603 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): 0.3240879 0.0641934 0.0618321 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 2862.2136550944 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 = 2862.1795628672 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000004 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3192. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2334 1464. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3192. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3012 2935. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001261 -0.000000186 0.000000060 2 9 -0.000000320 -0.000001803 0.000000004 3 9 -0.000001151 0.000000743 -0.000000065 4 8 0.000000925 0.000000351 0.000000075 5 1 0.000001078 0.000000514 0.000000075 6 7 -0.000000003 0.000001320 0.000000083 7 7 0.000000706 0.000000938 0.000000088 8 7 0.000000274 0.000001272 -0.000000094 9 7 0.000000048 0.000000016 0.000000022 10 7 -0.000000828 -0.000001046 -0.000000028 11 6 0.000000668 0.000001149 -0.000000089 12 6 -0.000000247 0.000001579 -0.000000156 13 6 0.000000215 0.000001373 0.000000022 14 6 0.000000314 0.000000606 -0.000000021 15 6 -0.000000465 0.000000171 0.000000075 16 6 0.000000083 -0.000000696 0.000000048 17 6 -0.000000341 -0.000001182 -0.000000006 18 6 -0.000001307 -0.000001010 -0.000000095 19 6 -0.000001332 -0.000000398 -0.000000097 20 6 -0.000000866 0.000000147 -0.000000082 21 6 -0.000000013 0.000000461 -0.000000055 22 6 0.000000317 0.000000078 -0.000000021 23 6 0.000001063 -0.000000514 0.000000166 24 6 0.000000463 -0.000000340 0.000000059 25 6 0.000000210 -0.000000526 0.000000009 26 6 0.000000602 -0.000000759 0.000000046 27 6 0.000000379 -0.000001127 -0.000000023 28 6 -0.000000336 -0.000000740 0.000000023 29 6 -0.000000689 -0.000000427 -0.000000241 30 6 -0.000000459 -0.000000341 -0.000000028 31 6 -0.000000642 -0.000000828 0.000000102 32 1 0.000000940 0.000000843 0.000000100 33 1 -0.000000693 0.000001724 -0.000000099 34 1 0.000000546 -0.000000671 0.000000072 35 1 -0.000001522 -0.000001417 -0.000000072 36 1 -0.000000345 0.000000721 -0.000000048 37 1 0.000001514 -0.000000760 0.000000107 38 1 0.000001186 -0.000000753 0.000000126 39 1 0.000000718 -0.000001069 0.000000097 40 1 -0.000001322 -0.000000430 -0.000000092 41 1 -0.000000879 -0.000000210 -0.000000019 42 1 -0.000000299 0.000001529 -0.000000078 43 1 0.000000550 0.000001696 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001803 RMS 0.000000702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000041 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= 1.05D-11 DEPred=-2.16D-11 R=-4.84D-01 Trust test=-4.84D-01 RLast= 4.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-2.08256495D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487818D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 -0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 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0.00000 2.09514 A7 2.27901 -0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A12 1.92772 0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 -0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 -0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90441 0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 -0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 -0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 -0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 -0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11732 0.00000 0.00000 0.00000 0.00000 2.11732 A25 2.10779 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13519 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12396 0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 0.00000 -0.00000 -0.00000 -0.01126 D101 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.918200D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675954 5.266860 7.282236 2 9 0 -1.112110 8.030609 3.892215 3 9 0 3.895923 9.709998 3.958759 4 8 0 3.114753 5.646231 4.846707 5 1 0 3.306544 5.419899 3.914989 6 7 0 5.274100 7.430744 0.934993 7 7 0 4.410501 6.014524 2.459428 8 7 0 4.980442 7.078954 3.073787 9 7 0 2.050518 7.512677 8.466843 10 7 0 -0.484158 9.387379 15.401915 11 6 0 4.610240 6.276185 1.179766 12 6 0 5.484041 7.909618 2.148430 13 6 0 4.949457 7.185150 4.522143 14 6 0 3.544682 6.939807 5.041684 15 6 0 2.434313 8.036709 4.932848 16 6 0 1.071791 7.565201 4.585914 17 6 0 0.122048 8.444056 4.215681 18 6 0 0.362443 9.864347 4.399302 19 6 0 1.650028 10.255202 4.347611 20 6 0 2.671528 9.404773 4.441686 21 6 0 3.085498 7.562559 6.293820 22 6 0 2.306308 6.890293 7.353249 23 6 0 1.026394 5.483213 8.854802 24 6 0 1.324880 6.728195 9.334691 25 6 0 0.937753 7.281967 10.646722 26 6 0 0.400393 6.469925 11.652744 27 6 0 0.030967 7.006648 12.875476 28 6 0 0.201119 8.375251 13.112432 29 6 0 0.743924 9.195426 12.117799 30 6 0 1.108010 8.648377 10.897408 31 6 0 -0.177910 8.935550 14.378856 32 1 0 4.264339 5.609175 0.403783 33 1 0 5.980239 8.834822 2.399904 34 1 0 0.846365 6.508841 4.649417 35 1 0 -0.458759 10.489138 4.744727 36 1 0 3.720704 8.340014 6.705880 37 1 0 0.459373 4.694681 9.327254 38 1 0 0.277582 5.404646 11.490598 39 1 0 -0.383042 6.371212 13.650049 40 1 0 0.876393 10.255200 12.304025 41 1 0 1.529304 9.276666 10.121827 42 1 0 5.323221 8.167804 4.797219 43 1 0 5.598905 6.417472 4.951382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186892 0.000000 3 F 5.976222 5.282534 0.000000 4 O 2.854096 4.945977 4.232361 0.000000 5 H 3.744409 5.132332 4.330616 0.977809 0.000000 6 N 7.610292 7.063192 4.029583 4.811317 4.098188 7 N 5.594303 6.051174 4.021109 2.741114 1.921186 8 N 5.649280 6.220503 2.980227 2.945630 2.502402 9 N 2.566571 5.585489 5.343833 4.209703 5.164949 10 N 9.358095 11.606392 12.257039 11.762685 12.730271 11 C 6.846087 6.571200 4.474833 4.009961 3.148697 12 C 6.916766 6.823829 3.006790 4.244661 3.749789 13 C 4.691884 6.152577 2.793241 2.416558 2.486747 14 C 3.363178 4.919028 2.995005 1.377024 1.906902 15 C 3.710363 3.695953 2.425912 2.486927 2.940156 16 C 3.594097 2.338214 3.601277 2.814987 3.169634 17 C 4.681128 1.341161 3.988828 4.145155 4.401927 18 C 5.583324 2.407081 3.564180 5.056470 5.353075 19 C 5.787594 3.575697 2.343607 4.861804 5.129460 20 C 5.116856 4.062777 1.351119 3.806196 4.069383 21 C 2.869497 4.858671 3.274262 2.401521 3.209157 22 C 1.742964 4.996464 4.690434 2.912735 3.870938 23 C 1.715139 5.974085 7.076097 4.522460 5.441034 24 C 2.543879 6.103748 6.663487 4.951393 5.917077 25 C 3.990660 7.098293 7.705514 6.407428 7.375277 26 C 4.709115 8.059107 9.050647 7.373490 8.331934 27 C 6.084174 9.113401 10.087310 8.707559 9.671479 28 C 6.769669 9.319643 9.961067 9.179271 10.147450 29 C 6.299602 8.512455 8.761838 8.431275 9.386572 30 C 4.982638 7.374503 7.552771 7.046338 8.000675 31 C 8.201104 10.566990 11.214914 10.607691 11.575566 32 H 7.357312 6.851183 5.439700 4.589390 3.644415 33 H 7.422559 7.292130 2.745967 4.936088 4.594107 34 H 3.026957 2.593213 4.474843 2.434873 2.788846 35 H 6.186124 2.682910 4.493112 6.019480 6.368921 36 H 3.735969 5.600762 3.074774 3.328689 4.060502 37 H 2.447358 6.567924 8.110735 5.294506 6.158323 38 H 4.436749 8.158575 9.399843 7.228360 8.158720 39 H 6.782927 9.924740 11.107571 9.500473 10.454159 40 H 7.123285 8.925328 8.891471 9.047897 9.983071 41 H 4.915621 6.880246 6.616046 6.597014 7.520511 42 H 5.281415 6.500103 2.262423 3.352329 3.520838 43 H 4.705989 6.982962 3.837470 2.603224 2.706322 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193104 6.625935 6.152854 0.000000 10 N 15.693240 14.242254 13.681133 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821929 15.424070 12 C 1.321297 2.200134 1.341604 7.202012 14.610203 13 C 3.610174 2.432207 1.452574 4.906300 12.358941 14 C 4.482948 2.876428 2.439957 3.780531 11.382290 15 C 4.941096 3.756642 3.294871 3.593192 10.951856 16 C 5.568366 4.251296 4.219065 4.002784 11.078230 17 C 6.191394 5.232388 5.174110 4.760131 11.242294 18 C 6.484461 5.913630 5.553496 4.992478 11.045439 19 C 5.723410 5.400815 4.775232 4.964867 11.291833 20 C 4.792397 4.295016 3.551291 4.490831 11.405493 21 C 5.790024 4.342189 3.767399 2.407426 9.951372 22 C 7.091818 5.398526 5.049790 1.301108 8.877114 23 C 9.195611 7.255017 7.183385 2.306094 7.771034 24 C 9.308321 7.569651 7.258449 1.376635 6.866956 25 C 10.636904 8.983216 8.586844 2.458322 5.391330 26 C 11.812975 10.040190 9.744038 3.736337 4.832209 27 C 13.047813 11.342781 10.980693 4.875520 3.509434 28 C 13.225629 11.695231 11.193601 5.074033 2.595330 29 C 12.193923 10.809536 10.208903 4.227093 3.511473 30 C 10.866861 9.436267 8.869491 2.843551 4.834429 31 C 14.585140 13.101857 12.564240 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575387 16.179215 33 H 2.148496 3.228266 2.129973 7.348368 14.530864 34 H 5.852494 4.212299 4.460743 4.126792 11.210374 35 H 7.532166 6.996746 6.633725 5.386087 10.714017 36 H 6.045077 4.890407 4.045901 2.564176 9.715907 37 H 10.054735 8.032461 8.076551 3.348605 7.733897 38 H 11.852893 9.950629 9.785853 4.090257 5.633898 39 H 13.957024 12.179297 11.879612 5.838732 3.489487 40 H 12.512884 11.286689 10.589100 4.860449 3.493012 41 H 10.091028 8.812220 8.149550 2.474327 5.652045 42 H 3.932233 3.306802 2.067198 4.960435 12.152061 43 H 4.154949 2.790073 2.084567 5.113608 12.451411 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615601 1.517732 0.000000 15 C 4.681851 4.131583 2.686965 1.564595 0.000000 16 C 5.077797 5.052514 3.896768 2.591145 1.482953 17 C 5.836121 5.771493 4.998264 3.828769 2.454961 18 C 6.425271 5.926058 5.313557 4.369466 2.813820 19 C 5.884784 5.003781 4.510201 3.881146 2.424730 20 C 4.918007 3.924888 3.181534 2.682993 1.472790 21 C 5.489367 4.801845 2.599158 1.471908 1.581488 22 C 6.617940 6.182811 3.884371 2.622852 2.681230 23 C 8.507581 8.410320 6.087606 4.796176 4.887157 24 C 8.803449 8.386700 6.042101 4.837582 4.724328 25 C 10.204020 9.658346 7.322132 6.191090 5.954636 26 C 11.289093 10.874198 8.488286 7.335765 7.193653 27 C 12.581452 12.067348 9.695441 8.585974 8.361964 28 C 12.893214 12.179303 9.887170 8.853072 8.485715 29 C 11.962899 11.113520 8.911886 7.937472 7.471517 30 C 10.598372 9.810201 7.585628 6.568568 6.140782 31 C 14.290367 13.516418 11.247603 10.248095 9.841681 32 H 1.080138 3.134247 4.462508 4.878383 5.454755 33 H 3.148374 1.079562 2.878858 4.062268 4.430166 34 H 5.124389 5.452078 4.160404 2.760529 2.221777 35 H 7.493509 6.979367 6.341505 5.358495 3.797323 36 H 5.965619 4.905604 2.759031 2.181997 2.211434 37 H 9.279678 9.333736 7.032239 5.738103 5.863476 38 H 11.218056 10.984453 8.576479 7.390477 7.388054 39 H 13.433163 13.002946 10.602675 9.479148 9.311335 40 H 12.390453 11.395977 9.304448 8.417433 7.853857 41 H 9.922475 9.004656 6.886824 5.943947 5.411288 42 H 4.143975 2.666197 1.086726 2.175073 2.895060 43 H 3.901604 3.177457 1.093324 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761748 2.373264 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332495 0.000000 21 C 2.640448 3.725284 4.037630 3.619203 2.644905 22 C 3.104461 4.126682 4.620543 4.559295 3.864349 23 C 4.749752 5.577264 6.283840 6.593601 6.128677 24 C 4.828614 5.531297 5.926196 6.116900 5.737510 25 C 6.068903 6.585903 6.784536 7.001876 6.783417 26 C 7.182653 7.699648 8.008494 8.321952 8.109916 27 C 8.373299 8.778752 8.951081 9.268168 9.157094 28 C 8.609052 8.897369 8.840932 9.080509 9.074397 29 C 7.713263 7.962083 7.756815 7.894300 7.917209 30 C 6.403870 6.757171 6.652807 6.765760 6.685288 31 C 9.967012 10.179473 10.037238 10.281474 10.348275 32 H 5.613254 6.302832 7.021073 6.631287 5.766132 33 H 5.521180 6.145579 6.051210 4.955983 3.929540 34 H 1.082010 2.111355 3.399435 3.843460 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377471 4.349922 3.676558 2.713127 37 H 5.576312 6.348212 7.142798 7.558697 7.137743 38 H 7.278286 7.885850 8.377507 8.742641 8.450986 39 H 9.257467 9.672596 9.916353 10.283681 10.164981 40 H 8.175789 8.322896 7.931050 7.993937 8.109384 41 H 5.812467 6.128309 5.869773 5.857788 5.795264 42 H 4.299121 5.240869 5.257939 4.248732 2.947537 43 H 4.684614 5.885938 6.293352 5.539525 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092758 4.721746 3.032154 2.508934 1.400089 27 C 7.277183 5.973751 4.413337 3.780067 2.421859 28 C 7.448059 6.309129 5.212713 4.271646 2.796001 29 C 6.485982 5.518661 4.950502 3.764364 2.421356 30 C 5.126645 4.133744 3.767912 2.485200 1.399609 31 C 8.826253 7.727455 6.624511 5.707398 4.231768 32 H 6.316480 7.332819 9.050960 9.468566 10.898726 33 H 5.016050 6.466419 8.799975 8.614030 9.790200 34 H 2.971212 3.096392 4.332388 4.714751 6.047623 35 H 4.850393 5.234660 6.645124 6.196275 6.860739 36 H 1.085227 2.126334 4.476437 3.904943 4.939080 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288679 4.841543 2.741225 2.737983 2.161548 39 H 8.219743 6.866713 5.076362 4.654756 3.404988 40 H 6.946440 6.154465 5.889949 4.632262 3.404487 41 H 4.473650 3.736782 4.030950 2.675085 2.145756 42 H 2.759265 4.155369 6.491051 6.216741 7.364355 43 H 3.070925 4.102891 6.084191 6.130027 7.410168 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925188 13.244527 13.626104 12.746478 11.371690 33 H 11.060852 12.184976 12.180627 11.044750 9.796987 34 H 7.017620 8.281348 8.690365 7.937567 6.609347 35 H 8.038216 8.858704 8.655775 7.581710 6.610496 36 H 6.244450 7.311356 7.309763 6.235528 4.948754 37 H 2.926239 4.256595 5.285912 5.303284 4.303234 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871143 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609022 9.726997 9.768405 8.695796 7.430429 43 H 8.481482 9.702593 9.978564 9.090952 7.778194 31 32 33 34 35 31 C 0.000000 32 H 15.036656 0.000000 33 H 13.469529 4.163366 0.000000 34 H 10.079684 5.524252 6.068538 0.000000 35 H 9.762630 8.060118 7.049514 4.189892 0.000000 36 H 8.627190 6.889808 4.887920 3.980460 5.092423 37 H 6.626446 9.743840 9.777981 5.032206 7.444344 38 H 4.584407 11.783614 11.266194 6.953023 8.479448 39 H 2.673774 14.058536 13.157753 9.085250 9.811616 40 H 2.675435 13.216637 11.232022 8.522272 7.679866 41 H 4.599264 10.741103 8.923796 6.170456 5.859666 42 H 11.075182 5.193274 2.573655 4.776636 6.230782 43 H 11.339734 4.807813 3.535397 4.763000 7.301812 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585211 2.284109 0.000000 39 H 8.302915 4.712428 2.456400 0.000000 40 H 6.564851 6.320953 4.954605 4.299223 0.000000 41 H 4.165123 4.771864 4.293353 4.954500 2.479074 42 H 2.498141 7.499388 8.825806 10.684652 8.971268 43 H 3.209684 6.966423 8.491387 10.557113 9.544194 41 42 43 41 H 0.000000 42 H 6.631353 0.000000 43 H 7.174270 1.778603 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): 0.3240879 0.0641934 0.0618321 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 2862.2135810576 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 = 2862.1794888317 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1348. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1800 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2350 1836. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.32D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001164 -0.000000295 0.000000118 2 9 -0.000000199 -0.000001771 0.000000047 3 9 -0.000001056 0.000000808 -0.000000124 4 8 0.000000976 0.000000420 0.000000045 5 1 0.000001099 0.000000429 0.000000067 6 7 0.000000013 0.000001424 -0.000000109 7 7 0.000000801 0.000001005 0.000000006 8 7 0.000000193 0.000001304 0.000000034 9 7 0.000000018 0.000000014 0.000000005 10 7 -0.000000815 -0.000001047 -0.000000085 11 6 0.000000568 0.000000956 0.000000104 12 6 -0.000000203 0.000001487 0.000000013 13 6 0.000000142 0.000001322 -0.000000046 14 6 0.000000272 0.000000719 -0.000000025 15 6 -0.000000112 0.000000011 -0.000000083 16 6 -0.000000085 -0.000000623 -0.000000002 17 6 -0.000000563 -0.000001095 -0.000000021 18 6 -0.000001121 -0.000001029 -0.000000005 19 6 -0.000001476 -0.000000305 -0.000000084 20 6 -0.000001061 0.000000158 -0.000000087 21 6 0.000000069 0.000000373 0.000000021 22 6 0.000000373 0.000000124 0.000000060 23 6 0.000001148 -0.000000530 0.000000064 24 6 0.000000468 -0.000000323 0.000000010 25 6 0.000000200 -0.000000477 0.000000026 26 6 0.000000626 -0.000000709 0.000000053 27 6 0.000000335 -0.000000811 0.000000058 28 6 -0.000000320 -0.000000813 -0.000000082 29 6 -0.000000757 -0.000000544 0.000000003 30 6 -0.000000486 -0.000000425 -0.000000028 31 6 -0.000000625 -0.000000893 0.000000087 32 1 0.000000940 0.000000825 0.000000025 33 1 -0.000000680 0.000001815 -0.000000083 34 1 0.000000522 -0.000000811 0.000000048 35 1 -0.000001484 -0.000001444 -0.000000091 36 1 -0.000000393 0.000000827 -0.000000043 37 1 0.000001510 -0.000000785 0.000000130 38 1 0.000001145 -0.000000802 0.000000093 39 1 0.000000675 -0.000001040 0.000000074 40 1 -0.000001283 -0.000000460 -0.000000066 41 1 -0.000000793 -0.000000204 -0.000000064 42 1 -0.000000319 0.000001536 -0.000000050 43 1 0.000000577 0.000001677 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001815 RMS 0.000000699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000036 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= 4.55D-12 DEPred=-3.92D-12 R=-1.16D+00 Trust test=-1.16D+00 RLast= 3.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-2.85108176D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29373 R2 3.24114 -0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 -0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 0.00000 0.00000 -0.00000 -0.00000 2.95665 R22 2.78150 0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80238 0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 0.00000 0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 0.00000 0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 -0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54469 -0.00000 0.00000 0.00000 0.00000 2.54469 R30 2.05629 -0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 0.00000 0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 -0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 -0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 -0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86620 0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 -0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 -0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A11 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 -0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 0.00000 0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90441 -0.00000 0.00000 -0.00000 -0.00000 1.90440 A18 1.95828 -0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A20 1.90840 0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 -0.00000 0.00000 0.00000 0.00000 1.97400 A22 2.01215 -0.00000 0.00000 0.00000 0.00000 2.01216 A23 2.00480 0.00000 0.00000 -0.00000 -0.00000 2.00480 A24 2.11732 0.00000 0.00000 0.00000 0.00000 2.11732 A25 2.10779 -0.00000 0.00000 -0.00000 -0.00000 2.10779 A26 2.03243 0.00000 0.00000 0.00000 0.00000 2.03244 A27 2.16533 0.00000 0.00000 0.00000 0.00000 2.16533 A28 1.94476 -0.00000 0.00000 -0.00000 -0.00000 1.94476 A29 2.07638 -0.00000 0.00000 -0.00000 -0.00000 2.07638 A30 2.09343 0.00000 0.00000 -0.00000 -0.00000 2.09343 A31 2.10027 -0.00000 0.00000 -0.00000 -0.00000 2.10027 A32 2.08071 -0.00000 0.00000 -0.00000 -0.00000 2.08071 A33 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A34 2.11110 -0.00000 0.00000 0.00000 0.00000 2.11110 A35 2.07641 0.00000 0.00000 -0.00000 -0.00000 2.07641 A36 2.07951 -0.00000 0.00000 0.00000 0.00000 2.07951 A37 2.02342 0.00000 0.00000 0.00000 0.00000 2.02342 A38 2.06780 -0.00000 0.00000 -0.00000 -0.00000 2.06780 A39 2.17382 -0.00000 0.00000 -0.00000 -0.00000 2.17382 A40 2.14725 -0.00000 0.00000 -0.00000 -0.00000 2.14725 A41 2.06576 0.00000 0.00000 -0.00000 -0.00000 2.06576 A42 2.12385 -0.00000 0.00000 -0.00000 -0.00000 2.12385 A43 2.08623 -0.00000 0.00000 0.00000 0.00000 2.08623 A44 2.19223 0.00000 0.00000 0.00000 0.00000 2.19223 A45 2.03031 -0.00000 0.00000 0.00000 0.00000 2.03031 A46 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A47 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A48 1.94176 0.00000 0.00000 0.00000 0.00000 1.94176 A49 1.99250 -0.00000 0.00000 -0.00000 -0.00000 1.99250 A50 2.19631 0.00000 0.00000 -0.00000 -0.00000 2.19631 A51 2.09429 -0.00000 0.00000 0.00000 0.00000 2.09429 A52 1.93264 0.00000 0.00000 0.00000 0.00000 1.93264 A53 2.10343 -0.00000 0.00000 -0.00000 -0.00000 2.10343 A54 2.24705 -0.00000 0.00000 0.00000 0.00000 2.24705 A55 1.99621 -0.00000 0.00000 -0.00000 -0.00000 1.99621 A56 2.07704 -0.00000 0.00000 -0.00000 -0.00000 2.07704 A57 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A58 2.11982 0.00000 0.00000 0.00000 0.00000 2.11982 A59 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A60 2.07627 -0.00000 0.00000 -0.00000 -0.00000 2.07627 A61 2.10805 0.00000 0.00000 0.00000 0.00000 2.10805 A62 2.10103 -0.00000 0.00000 0.00000 0.00000 2.10103 A63 2.07403 -0.00000 0.00000 -0.00000 -0.00000 2.07403 A64 2.08966 0.00000 0.00000 0.00000 0.00000 2.08966 A65 2.10057 0.00000 0.00000 -0.00000 -0.00000 2.10057 A66 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A67 2.09467 -0.00000 0.00000 -0.00000 -0.00000 2.09467 A68 2.09316 0.00000 0.00000 -0.00000 -0.00000 2.09316 A69 2.09534 -0.00000 0.00000 0.00000 0.00000 2.09535 A70 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A71 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A72 2.10013 0.00000 0.00000 -0.00000 -0.00000 2.10013 A73 2.10722 0.00000 0.00000 0.00000 0.00000 2.10722 A74 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A75 2.09852 0.00000 0.00000 0.00000 0.00000 2.09852 A76 3.14095 0.00000 0.00000 0.00000 0.00000 3.14096 A77 3.14169 -0.00000 0.00000 -0.00000 -0.00000 3.14169 D1 0.00886 0.00000 0.00000 -0.00000 -0.00000 0.00886 D2 3.13651 0.00000 0.00000 -0.00000 -0.00000 3.13651 D3 -0.00978 -0.00000 0.00000 0.00000 0.00000 -0.00978 D4 3.12066 -0.00000 0.00000 0.00000 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D41 2.45221 0.00000 0.00000 0.00001 0.00001 2.45221 D42 -0.09573 0.00000 0.00000 -0.00000 -0.00000 -0.09573 D43 0.07595 -0.00000 0.00000 -0.00000 -0.00000 0.07595 D44 2.66617 -0.00000 0.00000 0.00000 0.00000 2.66618 D45 -2.38828 -0.00000 0.00000 -0.00000 -0.00000 -2.38828 D46 0.20195 0.00000 0.00000 0.00000 0.00000 0.20195 D47 -2.91368 -0.00000 0.00000 -0.00001 -0.00001 -2.91368 D48 0.24498 -0.00000 0.00000 -0.00001 -0.00001 0.24497 D49 -0.29316 -0.00000 0.00000 -0.00000 -0.00000 -0.29316 D50 2.86549 0.00000 0.00000 -0.00000 -0.00000 2.86549 D51 2.25700 -0.00000 0.00000 -0.00001 -0.00001 2.25699 D52 -0.86753 -0.00000 0.00000 -0.00001 -0.00001 -0.86754 D53 0.09158 0.00000 0.00000 0.00001 0.00001 0.09159 D54 3.10550 0.00000 0.00000 0.00001 0.00001 3.10550 D55 -2.48192 -0.00000 0.00000 0.00000 0.00000 -2.48192 D56 0.53199 0.00000 0.00000 0.00000 0.00000 0.53200 D57 1.25762 0.00000 0.00000 0.00001 0.00001 1.25762 D58 -2.01165 0.00000 0.00000 0.00001 0.00001 -2.01165 D59 -0.21402 -0.00000 0.00000 0.00000 0.00000 -0.21401 D60 -2.55878 0.00000 0.00000 0.00000 0.00000 -2.55877 D61 2.28536 -0.00000 0.00000 -0.00000 -0.00000 2.28535 D62 -0.05941 -0.00000 0.00000 -0.00000 -0.00000 -0.05941 D63 3.13514 0.00000 0.00000 0.00000 0.00000 3.13515 D64 -0.20060 0.00000 0.00000 0.00000 0.00000 -0.20060 D65 -0.02372 -0.00000 0.00000 0.00000 0.00000 -0.02372 D66 2.92372 -0.00000 0.00000 0.00000 0.00000 2.92372 D67 -2.82753 0.00000 0.00000 -0.00000 -0.00000 -2.82753 D68 0.50822 -0.00000 0.00000 -0.00000 -0.00000 0.50822 D69 0.50432 0.00000 0.00000 -0.00000 -0.00000 0.50432 D70 -2.44311 0.00000 0.00000 -0.00000 -0.00000 -2.44311 D71 -0.26954 -0.00000 0.00000 0.00000 0.00000 -0.26954 D72 2.66466 -0.00000 0.00000 0.00000 0.00000 2.66466 D73 2.75024 0.00000 0.00000 -0.00000 -0.00000 2.75024 D74 -0.25929 -0.00000 0.00000 -0.00000 -0.00000 -0.25929 D75 -0.08367 -0.00000 0.00000 0.00001 0.00001 -0.08366 D76 3.04324 0.00000 0.00000 0.00001 0.00001 3.04325 D77 1.24514 -0.00000 0.00000 0.00001 0.00001 1.24515 D78 -1.91113 0.00000 0.00000 0.00001 0.00001 -1.91112 D79 -2.69730 -0.00000 0.00000 0.00001 0.00001 -2.69729 D80 0.42961 -0.00000 0.00000 0.00001 0.00001 0.42962 D81 0.00920 0.00000 0.00000 -0.00000 -0.00000 0.00920 D82 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D83 -3.12008 0.00000 0.00000 -0.00000 -0.00000 -3.12008 D84 0.01057 -0.00000 0.00000 -0.00000 -0.00000 0.01057 D85 -2.95257 -0.00000 0.00000 -0.00002 -0.00002 -2.95259 D86 0.18975 -0.00000 0.00000 -0.00002 -0.00002 0.18973 D87 0.20042 -0.00000 0.00000 -0.00002 -0.00002 0.20040 D88 -2.94045 -0.00000 0.00000 -0.00002 -0.00002 -2.94047 D89 -3.13180 0.00000 0.00000 -0.00000 -0.00000 -3.13180 D90 0.02286 -0.00000 0.00000 -0.00000 -0.00000 0.02285 D91 0.00907 0.00000 0.00000 -0.00000 -0.00000 0.00907 D92 -3.11946 -0.00000 0.00000 -0.00000 -0.00000 -3.11946 D93 3.13372 -0.00000 0.00000 0.00000 0.00000 3.13372 D94 -0.00710 -0.00000 0.00000 0.00000 0.00000 -0.00710 D95 -0.00717 0.00000 0.00000 0.00000 0.00000 -0.00717 D96 3.13519 -0.00000 0.00000 0.00000 0.00000 3.13519 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D100 -0.01126 0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13370 0.00000 0.00000 0.00000 0.00000 3.13371 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-8.304656D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675978 5.266850 7.282242 2 9 0 -1.112117 8.030613 3.892252 3 9 0 3.895917 9.710000 3.958754 4 8 0 3.114758 5.646230 4.846704 5 1 0 3.306551 5.419896 3.914986 6 7 0 5.274090 7.430745 0.934984 7 7 0 4.410504 6.014521 2.459423 8 7 0 4.980441 7.078955 3.073779 9 7 0 2.050524 7.512675 8.466841 10 7 0 -0.484181 9.387391 15.401898 11 6 0 4.610237 6.276182 1.179760 12 6 0 5.484033 7.909621 2.148420 13 6 0 4.949459 7.185152 4.522135 14 6 0 3.544686 6.939807 5.041681 15 6 0 2.434316 8.036707 4.932850 16 6 0 1.071791 7.565200 4.585926 17 6 0 0.122044 8.444057 4.215707 18 6 0 0.362441 9.864348 4.399332 19 6 0 1.650026 10.255204 4.347630 20 6 0 2.671526 9.404773 4.441692 21 6 0 3.085508 7.562555 6.293820 22 6 0 2.306321 6.890288 7.353250 23 6 0 1.026414 5.483204 8.854806 24 6 0 1.324889 6.728190 9.334690 25 6 0 0.937755 7.281966 10.646718 26 6 0 0.400376 6.469930 11.652735 27 6 0 0.030943 7.006656 12.875463 28 6 0 0.201108 8.375256 13.112422 29 6 0 0.743932 9.195427 12.117795 30 6 0 1.108024 8.648373 10.897407 31 6 0 -0.177927 8.935559 14.378842 32 1 0 4.264338 5.609170 0.403778 33 1 0 5.980225 8.834828 2.399893 34 1 0 0.846366 6.508840 4.649427 35 1 0 -0.458758 10.489137 4.744767 36 1 0 3.720714 8.340011 6.705878 37 1 0 0.459400 4.694669 9.327260 38 1 0 0.277553 5.404652 11.490587 39 1 0 -0.383081 6.371224 13.650031 40 1 0 0.876411 10.255198 12.304023 41 1 0 1.529332 9.276658 10.121830 42 1 0 5.323223 8.167806 4.797210 43 1 0 5.598909 6.417474 4.951372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186895 0.000000 3 F 5.976226 5.282534 0.000000 4 O 2.854095 4.945981 4.232362 0.000000 5 H 3.744409 5.132347 4.330619 0.977809 0.000000 6 N 7.610291 7.063208 4.029584 4.811316 4.098187 7 N 5.594303 6.051196 4.021114 2.741114 1.921186 8 N 5.649279 6.220515 2.980230 2.945630 2.502401 9 N 2.566571 5.585464 5.343834 4.209703 5.164950 10 N 9.358096 11.606339 12.257034 11.762686 12.730272 11 C 6.846087 6.571223 4.474837 4.009960 3.148696 12 C 6.916765 6.823839 3.006790 4.244659 3.749788 13 C 4.691881 6.152582 2.793244 2.416558 2.486746 14 C 3.363177 4.919029 2.995007 1.377024 1.906902 15 C 3.710367 3.695953 2.425912 2.486927 2.940160 16 C 3.594102 2.338214 3.601277 2.814989 3.169644 17 C 4.681131 1.341161 3.988828 4.145158 4.401939 18 C 5.583326 2.407081 3.564180 5.056472 5.353086 19 C 5.787598 3.575697 2.343607 4.861805 5.129469 20 C 5.116859 4.062777 1.351119 3.806197 4.069388 21 C 2.869497 4.858668 3.274266 2.401521 3.209159 22 C 1.742964 4.996455 4.690436 2.912735 3.870939 23 C 1.715139 5.974072 7.076098 4.522459 5.441034 24 C 2.543880 6.103722 6.663487 4.951393 5.917078 25 C 3.990660 7.098257 7.705514 6.407429 7.375278 26 C 4.709116 8.059060 9.050647 7.373494 8.331937 27 C 6.084175 9.113350 10.087308 8.707562 9.671482 28 C 6.769670 9.319596 9.961064 9.179272 10.147451 29 C 6.299603 8.512418 8.761835 8.431274 9.386571 30 C 4.982639 7.374473 7.552768 7.046337 8.000675 31 C 8.201106 10.566939 11.214910 10.607692 11.575568 32 H 7.357313 6.851212 5.439705 4.589390 3.644415 33 H 7.422556 7.292134 2.745964 4.936086 4.594105 34 H 3.026963 2.593214 4.474843 2.434875 2.788855 35 H 6.186126 2.682909 4.493112 6.019481 6.368932 36 H 3.735968 5.600757 3.074778 3.328689 4.060503 37 H 2.447357 6.567914 8.110737 5.294505 6.158323 38 H 4.436750 8.158526 9.399845 7.228366 8.158725 39 H 6.782928 9.924682 11.107570 9.500477 10.454163 40 H 7.123286 8.925296 8.891466 9.047894 9.983069 41 H 4.915621 6.880227 6.616043 6.597011 7.520508 42 H 5.281412 6.500105 2.262427 3.352329 3.520837 43 H 4.705983 6.982966 3.837473 2.603225 2.706319 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193104 6.625937 6.152856 0.000000 10 N 15.693239 14.242256 13.681136 7.618026 0.000000 11 C 1.354117 1.321324 2.090169 7.821930 15.424070 12 C 1.321297 2.200134 1.341604 7.202012 14.610204 13 C 3.610174 2.432207 1.452574 4.906302 12.358946 14 C 4.482947 2.876430 2.439957 3.780531 11.382291 15 C 4.941097 3.756647 3.294872 3.593187 10.951846 16 C 5.568372 4.251309 4.219071 4.002771 11.078208 17 C 6.191407 5.232406 5.174120 4.760110 11.242253 18 C 6.484475 5.913648 5.553505 4.992456 11.045393 19 C 5.723422 5.400829 4.775240 4.964852 11.291801 20 C 4.792402 4.295025 3.551295 4.490824 11.405478 21 C 5.790025 4.342191 3.767400 2.407426 9.951371 22 C 7.091818 5.398527 5.049790 1.301108 8.877115 23 C 9.195610 7.255018 7.183384 2.306093 7.771035 24 C 9.308321 7.569653 7.258450 1.376635 6.866957 25 C 10.636904 8.983218 8.586846 2.458322 5.391331 26 C 11.812977 10.040195 9.744043 3.736339 4.832209 27 C 13.047815 11.342785 10.980699 4.875522 3.509434 28 C 13.225628 11.695233 11.193604 5.074033 2.595330 29 C 12.193920 10.809536 10.208902 4.227092 3.511473 30 C 10.866858 9.436267 8.869489 2.843549 4.834429 31 C 14.585139 13.101860 12.564242 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575388 16.179215 33 H 2.148496 3.228266 2.129973 7.348367 14.530865 34 H 5.852498 4.212309 4.460748 4.126782 11.210354 35 H 7.532181 6.996764 6.633734 5.386061 10.713960 36 H 6.045078 4.890409 4.045901 2.564178 9.715910 37 H 10.054733 8.032461 8.076550 3.348605 7.733900 38 H 11.852898 9.950636 9.785862 4.090260 5.633898 39 H 13.957027 12.179303 11.879619 5.838733 3.489487 40 H 12.512880 11.286687 10.589097 4.860447 3.493012 41 H 10.091023 8.812218 8.149545 2.474322 5.652045 42 H 3.932234 3.306802 2.067198 4.960438 12.152067 43 H 4.154949 2.790070 2.084566 5.113611 12.451421 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480340 2.538729 0.000000 14 C 4.060817 3.615600 1.517732 0.000000 15 C 4.681855 4.131582 2.686964 1.564594 0.000000 16 C 5.077808 5.052518 3.896770 2.591146 1.482953 17 C 5.836140 5.771500 4.998268 3.828770 2.454961 18 C 6.425290 5.926066 5.313559 4.369466 2.813819 19 C 5.884800 5.003788 4.510203 3.881146 2.424731 20 C 4.918016 3.924890 3.181535 2.682993 1.472789 21 C 5.489368 4.801845 2.599157 1.471908 1.581489 22 C 6.617940 6.182810 3.884371 2.622852 2.681230 23 C 8.507581 8.410319 6.087605 4.796176 4.887157 24 C 8.803449 8.386700 6.042103 4.837583 4.724325 25 C 10.204020 9.658347 7.322135 6.191091 5.954630 26 C 11.289095 10.874202 8.488295 7.335769 7.193647 27 C 12.581454 12.067351 9.695450 8.585977 8.361956 28 C 12.893214 12.179304 9.887175 8.853073 8.485707 29 C 11.962897 11.113518 8.911886 7.937470 7.471510 30 C 10.598371 9.810198 7.585627 6.568566 6.140776 31 C 14.290367 13.516418 11.247609 10.248096 9.841673 32 H 1.080138 3.134247 4.462508 4.878384 5.454760 33 H 3.148375 1.079563 2.878858 4.062266 4.430163 34 H 5.124397 5.452080 4.160406 2.760530 2.221777 35 H 7.493529 6.979375 6.341506 5.358494 3.797323 36 H 5.965621 4.905604 2.759031 2.181998 2.211435 37 H 9.279677 9.333734 7.032238 5.738103 5.863477 38 H 11.218060 10.984461 8.576492 7.390484 7.388048 39 H 13.433165 13.002951 10.602686 9.479153 9.311327 40 H 12.390450 11.395972 9.304444 8.417430 7.853850 41 H 9.922473 9.004650 6.886818 5.943942 5.411284 42 H 4.143976 2.666197 1.086726 2.175073 2.895058 43 H 3.901602 3.177458 1.093325 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373265 1.346594 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640448 3.725281 4.037626 3.619201 2.644906 22 C 3.104457 4.126674 4.620533 4.559290 3.864347 23 C 4.749747 5.577255 6.283830 6.593595 6.128676 24 C 4.828603 5.531277 5.926175 6.116887 5.737505 25 C 6.068887 6.585875 6.784506 7.001856 6.783408 26 C 7.182632 7.699612 8.008456 8.321927 8.109906 27 C 8.373276 8.778712 8.951038 9.268140 9.157081 28 C 8.609031 8.897332 8.840891 9.080481 9.074384 29 C 7.713247 7.962053 7.756781 7.894276 7.917197 30 C 6.403856 6.757146 6.652779 6.765741 6.685278 31 C 9.966990 10.179434 10.037194 10.281444 10.348261 32 H 5.613267 6.302855 7.021096 6.631306 5.766142 33 H 5.521180 6.145581 6.051212 4.955984 3.929538 34 H 1.082010 2.111355 3.399436 3.843461 3.429401 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480133 4.377466 4.349914 3.676553 2.713126 37 H 5.576309 6.348204 7.142791 7.558694 7.137742 38 H 7.278264 7.885813 8.377469 8.742618 8.450977 39 H 9.257442 9.672552 9.916307 10.283651 10.164968 40 H 8.175774 8.322869 7.931019 7.993914 8.109372 41 H 5.812458 6.128293 5.869753 5.857773 5.795257 42 H 4.299121 5.240870 5.257938 4.248732 2.947537 43 H 4.684616 5.885940 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092761 4.721747 3.032154 2.508935 1.400089 27 C 7.277184 5.973753 4.413338 3.780067 2.421860 28 C 7.448059 6.309130 5.212715 4.271647 2.796002 29 C 6.485980 5.518660 4.950504 3.764364 2.421356 30 C 5.126642 4.133743 3.767914 2.485200 1.399609 31 C 8.826253 7.727456 6.624513 5.707399 4.231769 32 H 6.316482 7.332820 9.050960 9.468567 10.898726 33 H 5.016048 6.466418 8.799973 8.614029 9.790200 34 H 2.971212 3.096390 4.332384 4.714742 6.047610 35 H 4.850388 5.234649 6.645112 6.196250 6.860701 36 H 1.085227 2.126334 4.476437 3.904946 4.939083 37 H 4.931833 3.482611 1.080050 2.210053 2.943451 38 H 6.288684 4.841547 2.741224 2.737984 2.161548 39 H 8.219746 6.866714 5.076362 4.654756 3.404989 40 H 6.946436 6.154463 5.889951 4.632262 3.404487 41 H 4.473645 3.736779 4.030952 2.675084 2.145756 42 H 2.759264 4.155368 6.491050 6.216743 7.364359 43 H 3.070922 4.102890 6.084190 6.130030 7.410174 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925189 13.244528 13.626104 12.746477 11.371690 33 H 11.060857 12.184980 12.180628 11.044747 9.796983 34 H 7.017602 8.281328 8.690348 7.937554 6.609336 35 H 8.038169 8.858651 8.655724 7.581668 6.610461 36 H 6.244457 7.311362 7.309766 6.235528 4.948753 37 H 2.926237 4.256595 5.285914 5.303288 4.303238 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609031 9.727006 9.768411 8.695796 7.430427 43 H 8.481495 9.702607 9.978572 9.090954 7.778194 31 32 33 34 35 31 C 0.000000 32 H 15.036655 0.000000 33 H 13.469530 4.163366 0.000000 34 H 10.079666 5.524262 6.068537 0.000000 35 H 9.762575 8.060142 7.049516 4.189893 0.000000 36 H 8.627193 6.889811 4.887919 3.980460 5.092414 37 H 6.626448 9.743839 9.777978 5.032205 7.444335 38 H 4.584407 11.783616 11.266202 6.953003 8.479400 39 H 2.673774 14.058537 13.157759 9.085227 9.811558 40 H 2.675435 13.216635 11.232015 8.522261 7.679827 41 H 4.599264 10.741102 8.923788 6.170451 5.859643 42 H 11.075187 5.193274 2.573655 4.776636 6.230780 43 H 11.339744 4.807811 3.535400 4.763002 7.301812 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585221 2.284103 0.000000 39 H 8.302922 4.712426 2.456400 0.000000 40 H 6.564848 6.320957 4.954605 4.299222 0.000000 41 H 4.165116 4.771868 4.293353 4.954500 2.479074 42 H 2.498140 7.499387 8.825820 10.684664 8.971264 43 H 3.209682 6.966420 8.491406 10.557131 9.544191 41 42 43 41 H 0.000000 42 H 6.631346 0.000000 43 H 7.174262 1.778603 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): 0.3240881 0.0641935 0.0618321 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 2862.2138370718 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 = 2862.1797448449 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000021 -0.000014 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1131. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2161 428. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1131. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2493 2421. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001238 -0.000000057 0.000000031 2 9 -0.000000343 -0.000001806 -0.000000044 3 9 -0.000001177 0.000000712 -0.000000042 4 8 0.000000981 0.000000355 0.000000084 5 1 0.000001031 0.000000550 0.000000044 6 7 0.000000092 0.000001183 0.000000180 7 7 0.000000595 0.000000901 0.000000103 8 7 0.000000261 0.000001254 -0.000000051 9 7 0.000000190 0.000000009 -0.000000044 10 7 -0.000000811 -0.000001050 0.000000047 11 6 0.000000680 0.000001274 -0.000000194 12 6 -0.000000272 0.000001660 -0.000000282 13 6 0.000000214 0.000001346 0.000000089 14 6 0.000000379 0.000000590 0.000000089 15 6 -0.000000512 0.000000118 0.000000168 16 6 0.000000165 -0.000000719 0.000000071 17 6 -0.000000348 -0.000001193 -0.000000020 18 6 -0.000001332 -0.000000954 -0.000000162 19 6 -0.000001345 -0.000000483 -0.000000113 20 6 -0.000000738 0.000000167 -0.000000064 21 6 -0.000000057 0.000000551 -0.000000113 22 6 0.000000339 0.000000039 -0.000000067 23 6 0.000000957 -0.000000570 0.000000176 24 6 0.000000469 -0.000000387 0.000000091 25 6 0.000000172 -0.000000546 0.000000037 26 6 0.000000629 -0.000000768 0.000000151 27 6 0.000000431 -0.000000961 0.000000024 28 6 -0.000000341 -0.000000711 0.000000118 29 6 -0.000000782 -0.000000530 -0.000000109 30 6 -0.000000548 -0.000000232 0.000000005 31 6 -0.000000555 -0.000000950 -0.000000277 32 1 0.000000946 0.000000841 0.000000133 33 1 -0.000000705 0.000001723 -0.000000091 34 1 0.000000532 -0.000000651 0.000000074 35 1 -0.000001529 -0.000001405 -0.000000077 36 1 -0.000000390 0.000000705 -0.000000066 37 1 0.000001500 -0.000000760 0.000000121 38 1 0.000001215 -0.000000767 0.000000122 39 1 0.000000770 -0.000001062 0.000000071 40 1 -0.000001339 -0.000000465 -0.000000119 41 1 -0.000000896 -0.000000202 -0.000000039 42 1 -0.000000323 0.000001530 -0.000000092 43 1 0.000000557 0.000001722 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001806 RMS 0.000000706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000415 RMS 0.000000088 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= -6.82D-12 DEPred=-8.30D-12 R= 8.21D-01 Trust test= 8.21D-01 RLast= 5.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.84283322D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487812D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55324 R5 1.84779 -0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 -0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95665 -0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 -0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 -0.00000 0.00000 -0.00000 -0.00000 2.80238 R24 2.78317 -0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 -0.00000 0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 -0.00000 0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 -0.00000 0.00000 0.00000 0.00000 2.79109 R33 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 0.00000 0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 -0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 0.00000 0.00000 0.00000 0.00000 1.55291 A2 1.86620 -0.00000 0.00000 -0.00000 -0.00000 1.86619 A3 1.79354 0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 -0.00000 0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 -0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12358 A12 1.92772 -0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 -0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 -0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90440 0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 -0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01216 0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11732 -0.00000 0.00000 -0.00000 -0.00000 2.11732 A25 2.10779 -0.00000 0.00000 0.00000 0.00000 2.10779 A26 2.03244 -0.00000 0.00000 -0.00000 -0.00000 2.03243 A27 2.16533 -0.00000 0.00000 -0.00000 -0.00000 2.16532 A28 1.94476 0.00000 0.00000 0.00000 0.00000 1.94476 A29 2.07638 0.00000 0.00000 0.00001 0.00001 2.07638 A30 2.09343 -0.00000 0.00000 0.00000 0.00000 2.09343 A31 2.10027 0.00000 0.00000 0.00000 0.00000 2.10028 A32 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 A33 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A34 2.11110 0.00000 0.00000 -0.00000 -0.00000 2.11110 A35 2.07641 -0.00000 0.00000 0.00000 0.00000 2.07641 A36 2.07951 0.00000 0.00000 -0.00000 -0.00000 2.07951 A37 2.02342 -0.00000 0.00000 -0.00000 -0.00000 2.02341 A38 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 A39 2.17382 0.00000 0.00000 0.00000 0.00000 2.17382 A40 2.14725 0.00000 0.00000 0.00000 0.00000 2.14726 A41 2.06576 -0.00000 0.00000 0.00000 0.00000 2.06576 A42 2.12385 0.00000 0.00000 0.00000 0.00000 2.12386 A43 2.08623 -0.00000 0.00000 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0.00000 -2.58610 D41 2.45221 -0.00000 0.00000 -0.00001 -0.00001 2.45220 D42 -0.09573 -0.00000 0.00000 0.00000 0.00000 -0.09573 D43 0.07595 0.00000 0.00000 0.00001 0.00001 0.07596 D44 2.66618 0.00000 0.00000 -0.00000 -0.00000 2.66617 D45 -2.38828 0.00000 0.00000 0.00000 0.00000 -2.38827 D46 0.20195 0.00000 0.00000 -0.00001 -0.00001 0.20194 D47 -2.91368 0.00000 0.00000 0.00002 0.00002 -2.91367 D48 0.24497 0.00000 0.00000 0.00001 0.00001 0.24499 D49 -0.29316 0.00000 0.00000 0.00000 0.00000 -0.29316 D50 2.86549 -0.00000 0.00000 0.00000 0.00000 2.86549 D51 2.25699 0.00000 0.00000 0.00002 0.00002 2.25701 D52 -0.86754 0.00000 0.00000 0.00001 0.00001 -0.86752 D53 0.09159 -0.00000 0.00000 -0.00002 -0.00002 0.09157 D54 3.10550 -0.00000 0.00000 -0.00002 -0.00002 3.10549 D55 -2.48192 0.00000 0.00000 -0.00000 -0.00000 -2.48192 D56 0.53200 -0.00000 0.00000 -0.00000 -0.00000 0.53199 D57 1.25762 -0.00000 0.00000 -0.00002 -0.00002 1.25761 D58 -2.01165 -0.00000 0.00000 -0.00002 -0.00002 -2.01166 D59 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0.00000 0.00000 -0.00003 -0.00003 1.24512 D78 -1.91112 -0.00000 0.00000 -0.00003 -0.00003 -1.91115 D79 -2.69729 0.00000 0.00000 -0.00003 -0.00003 -2.69731 D80 0.42962 -0.00000 0.00000 -0.00003 -0.00003 0.42959 D81 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D82 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D83 -3.12008 -0.00000 0.00000 0.00000 0.00000 -3.12008 D84 0.01057 0.00000 0.00000 0.00000 0.00000 0.01057 D85 -2.95259 0.00000 0.00000 0.00005 0.00005 -2.95254 D86 0.18973 0.00000 0.00000 0.00005 0.00005 0.18978 D87 0.20040 0.00000 0.00000 0.00005 0.00005 0.20045 D88 -2.94047 0.00000 0.00000 0.00005 0.00005 -2.94042 D89 -3.13180 -0.00000 0.00000 -0.00000 -0.00000 -3.13180 D90 0.02285 -0.00000 0.00000 0.00000 0.00000 0.02286 D91 0.00907 -0.00000 0.00000 0.00000 0.00000 0.00907 D92 -3.11946 0.00000 0.00000 0.00000 0.00000 -3.11945 D93 3.13372 0.00000 0.00000 0.00000 0.00000 3.13372 D94 -0.00710 0.00000 0.00000 0.00000 0.00000 -0.00710 D95 -0.00717 -0.00000 0.00000 -0.00000 -0.00000 -0.00717 D96 3.13519 0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 0.00000 -0.00000 -0.00000 -0.01127 D101 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-5.565056D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675904 5.266880 7.282223 2 9 0 -1.112102 8.030600 3.892145 3 9 0 3.895927 9.709996 3.958764 4 8 0 3.114746 5.646233 4.846713 5 1 0 3.306535 5.419904 3.914993 6 7 0 5.274131 7.430739 0.935012 7 7 0 4.410500 6.014530 2.459439 8 7 0 4.980446 7.078954 3.073803 9 7 0 2.050503 7.512683 8.466844 10 7 0 -0.484101 9.387355 15.401950 11 6 0 4.610255 6.276188 1.179779 12 6 0 5.484063 7.909612 2.148450 13 6 0 4.949451 7.185152 4.522159 14 6 0 3.544672 6.939810 5.041690 15 6 0 2.434303 8.036711 4.932840 16 6 0 1.071787 7.565200 4.585887 17 6 0 0.122049 8.444051 4.215630 18 6 0 0.362439 9.864344 4.399247 19 6 0 1.650025 10.255198 4.347575 20 6 0 2.671525 9.404772 4.441673 21 6 0 3.085475 7.562567 6.293818 22 6 0 2.306280 6.890303 7.353245 23 6 0 1.026352 5.483229 8.854794 24 6 0 1.324859 6.728203 9.334690 25 6 0 0.937748 7.281970 10.646729 26 6 0 0.400418 6.469919 11.652760 27 6 0 0.031008 7.006635 12.875498 28 6 0 0.201145 8.375240 13.112453 29 6 0 0.743920 9.195425 12.117811 30 6 0 1.107991 8.648382 10.897413 31 6 0 -0.177866 8.935533 14.378884 32 1 0 4.264356 5.609180 0.403793 33 1 0 5.980268 8.834812 2.399929 34 1 0 0.846361 6.508840 4.649393 35 1 0 -0.458769 10.489136 4.744656 36 1 0 3.720679 8.340023 6.705882 37 1 0 0.459322 4.694702 9.327243 38 1 0 0.277622 5.404637 11.490615 39 1 0 -0.382976 6.371193 13.650080 40 1 0 0.876378 10.255200 12.304035 41 1 0 1.529262 9.276677 10.121825 42 1 0 5.323214 8.167805 4.797236 43 1 0 5.598895 6.417474 4.951404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186883 0.000000 3 F 5.976217 5.282533 0.000000 4 O 2.854099 4.945973 4.232360 0.000000 5 H 3.744411 5.132310 4.330611 0.977809 0.000000 6 N 7.610297 7.063175 4.029582 4.811321 4.098192 7 N 5.594304 6.051141 4.021098 2.741112 1.921186 8 N 5.649284 6.220487 2.980221 2.945630 2.502404 9 N 2.566571 5.585533 5.343834 4.209703 5.164948 10 N 9.358093 11.606497 12.257049 11.762683 12.730270 11 C 6.846090 6.571169 4.474825 4.009963 3.148699 12 C 6.916772 6.823819 3.006791 4.244664 3.749793 13 C 4.691890 6.152571 2.793236 2.416558 2.486750 14 C 3.363180 4.919026 2.995003 1.377024 1.906901 15 C 3.710356 3.695953 2.425912 2.486927 2.940150 16 C 3.594087 2.338214 3.601277 2.814985 3.169620 17 C 4.681119 1.341161 3.988828 4.145152 4.401908 18 C 5.583316 2.407081 3.564181 5.056469 5.353060 19 C 5.787586 3.575695 2.343608 4.861801 5.129447 20 C 5.116849 4.062778 1.351119 3.806195 4.069374 21 C 2.869497 4.858677 3.274258 2.401521 3.209156 22 C 1.742964 4.996480 4.690431 2.912736 3.870938 23 C 1.715139 5.974107 7.076095 4.522462 5.441036 24 C 2.543879 6.103794 6.663488 4.951393 5.917077 25 C 3.990659 7.098361 7.705518 6.407428 7.375277 26 C 4.709114 8.059192 9.050650 7.373486 8.331931 27 C 6.084173 9.113498 10.087315 8.707556 9.671476 28 C 6.769668 9.319735 9.961075 9.179270 10.147449 29 C 6.299601 8.512532 8.761848 8.431277 9.386574 30 C 4.982638 7.374567 7.552779 7.046341 8.000678 31 C 8.201102 10.567090 11.214923 10.607689 11.575566 32 H 7.357313 6.851143 5.439691 4.589391 3.644416 33 H 7.422566 7.292131 2.745977 4.936092 4.594112 34 H 3.026946 2.593212 4.474843 2.434871 2.788832 35 H 6.186116 2.682912 4.493113 6.019479 6.368906 36 H 3.735971 5.600770 3.074768 3.328688 4.060501 37 H 2.447359 6.567943 8.110733 5.294509 6.158326 38 H 4.436748 8.158661 9.399842 7.228352 8.158713 39 H 6.782927 9.924844 11.107575 9.500468 10.454155 40 H 7.123284 8.925401 8.891484 9.047901 9.983074 41 H 4.915620 6.880292 6.616056 6.597021 7.520516 42 H 5.281421 6.500100 2.262418 3.352329 3.520839 43 H 4.706001 6.982957 3.837465 2.603223 2.706328 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193106 6.625931 6.152851 0.000000 10 N 15.693243 14.242249 13.681126 7.618025 0.000000 11 C 1.354116 1.321324 2.090168 7.821929 15.424072 12 C 1.321297 2.200134 1.341604 7.202013 14.610201 13 C 3.610174 2.432208 1.452575 4.906294 12.358926 14 C 4.482951 2.876425 2.439957 3.780530 11.382288 15 C 4.941098 3.756631 3.294869 3.593201 10.951877 16 C 5.568362 4.251277 4.219057 4.002808 11.078279 17 C 6.191382 5.232360 5.174097 4.760168 11.242375 18 C 6.484449 5.913605 5.553485 4.992516 11.045526 19 C 5.723400 5.400791 4.775220 4.964892 11.291893 20 C 4.792394 4.295000 3.551284 4.490844 11.405523 21 C 5.790026 4.342185 3.767399 2.407425 9.951371 22 C 7.091821 5.398523 5.049790 1.301108 8.877114 23 C 9.195616 7.255018 7.183387 2.306094 7.771031 24 C 9.308324 7.569649 7.258447 1.376635 6.866955 25 C 10.636907 8.983213 8.586840 2.458322 5.391329 26 C 11.812975 10.040183 9.744028 3.736334 4.832208 27 C 13.047813 11.342774 10.980683 4.875518 3.509433 28 C 13.225632 11.695226 11.193595 5.074033 2.595330 29 C 12.193930 10.809534 10.208902 4.227095 3.511473 30 C 10.866868 9.436267 8.869492 2.843555 4.834428 31 C 14.585143 13.101852 12.564232 6.476291 1.159563 32 H 2.149398 2.100321 3.130810 8.575387 16.179220 33 H 2.148496 3.228266 2.129973 7.348369 14.530861 34 H 5.852493 4.212283 4.460737 4.126814 11.210418 35 H 7.532153 6.996720 6.633713 5.386130 10.714125 36 H 6.045077 4.890403 4.045900 2.564169 9.715898 37 H 10.054741 8.032464 8.076554 3.348606 7.733894 38 H 11.852888 9.950618 9.785838 4.090251 5.633897 39 H 13.957022 12.179288 11.879598 5.838729 3.489486 40 H 12.512894 11.286690 10.589103 4.860453 3.493012 41 H 10.091039 8.812224 8.149556 2.474334 5.652044 42 H 3.932232 3.306801 2.067198 4.960428 12.152044 43 H 4.154947 2.790078 2.084568 5.113598 12.451383 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060815 3.615604 1.517732 0.000000 15 C 4.681845 4.131587 2.686965 1.564596 0.000000 16 C 5.077783 5.052514 3.896765 2.591144 1.482953 17 C 5.836096 5.771486 4.998260 3.828768 2.454961 18 C 6.425246 5.926053 5.313555 4.369467 2.813820 19 C 5.884762 5.003776 4.510198 3.881145 2.424729 20 C 4.917994 3.924888 3.181532 2.682992 1.472790 21 C 5.489365 4.801848 2.599159 1.471908 1.581487 22 C 6.617939 6.182813 3.884371 2.622852 2.681231 23 C 8.507584 8.410324 6.087608 4.796178 4.887159 24 C 8.803450 8.386701 6.042097 4.837582 4.724336 25 C 10.204021 9.658346 7.322124 6.191089 5.954649 26 C 11.289092 10.874192 8.488270 7.335760 7.193668 27 C 12.581451 12.067342 9.695424 8.585969 8.361980 28 C 12.893215 12.179302 9.887157 8.853070 8.485733 29 C 11.962902 11.113524 8.911881 7.937474 7.471534 30 C 10.598376 9.810206 7.585626 6.568571 6.140796 31 C 14.290368 13.516415 11.247589 10.248092 9.841701 32 H 1.080138 3.134247 4.462508 4.878382 5.454746 33 H 3.148374 1.079562 2.878857 4.062273 4.430176 34 H 5.124378 5.452079 4.160401 2.760528 2.221777 35 H 7.493483 6.979361 6.341503 5.358496 3.797324 36 H 5.965616 4.905605 2.759032 2.181996 2.211434 37 H 9.279683 9.333741 7.032242 5.738106 5.863476 38 H 11.218051 10.984443 8.576457 7.390468 7.388065 39 H 13.433160 13.002937 10.602653 9.479141 9.311353 40 H 12.390459 11.395984 9.304446 8.417438 7.853875 41 H 9.922482 9.004667 6.886830 5.943954 5.411301 42 H 4.143975 2.666196 1.086726 2.175073 2.895061 43 H 3.901606 3.177454 1.093324 2.121513 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761746 2.373262 1.346594 0.000000 20 C 2.442127 2.733845 2.354758 1.332494 0.000000 21 C 2.640450 3.725288 4.037636 3.619205 2.644905 22 C 3.104469 4.126696 4.620556 4.559302 3.864351 23 C 4.749761 5.577281 6.283856 6.593609 6.128681 24 C 4.828638 5.531334 5.926233 6.116923 5.737522 25 C 6.068937 6.585956 6.784590 7.001911 6.783435 26 C 7.182693 7.699713 8.008559 8.321994 8.109936 27 C 8.373344 8.778825 8.951156 9.268218 9.157118 28 C 8.609095 8.897440 8.841007 9.080560 9.074423 29 C 7.713301 7.962144 7.756881 7.894346 7.917233 30 C 6.403902 6.757222 6.652862 6.765799 6.685308 31 C 9.967058 10.179550 10.037320 10.281530 10.348304 32 H 5.613235 6.302801 7.021041 6.631261 5.766116 33 H 5.521187 6.145583 6.051216 4.955989 3.929548 34 H 1.082010 2.111354 3.399435 3.843458 3.429402 35 H 3.304120 2.190796 1.088143 2.158567 3.326617 36 H 3.480137 4.377478 4.349931 3.676563 2.713127 37 H 5.576319 6.348225 7.142810 7.558703 7.137745 38 H 7.278325 7.885914 8.377570 8.742680 8.451003 39 H 9.257515 9.672674 9.916434 10.283734 10.165006 40 H 8.175824 8.322954 7.931115 7.993985 8.109410 41 H 5.812491 6.128348 5.869815 5.857819 5.795283 42 H 4.299120 5.240868 5.257940 4.248732 2.947536 43 H 4.684611 5.885934 6.293351 5.539523 4.213464 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423370 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540541 1.475790 0.000000 26 C 6.092755 4.721743 3.032155 2.508934 1.400089 27 C 7.277180 5.973750 4.413337 3.780066 2.421859 28 C 7.448059 6.309129 5.212711 4.271646 2.796001 29 C 6.485984 5.518663 4.950499 3.764364 2.421355 30 C 5.126648 4.133747 3.767910 2.485200 1.399609 31 C 8.826252 7.727455 6.624509 5.707397 4.231767 32 H 6.316476 7.332817 9.050963 9.468568 10.898728 33 H 5.016055 6.466424 8.799980 8.614032 9.790201 34 H 2.971213 3.096400 4.332398 4.714774 6.047654 35 H 4.850400 5.234675 6.645142 6.196318 6.860804 36 H 1.085227 2.126332 4.476436 3.904939 4.939074 37 H 4.931834 3.482612 1.080049 2.210053 2.943448 38 H 6.288672 4.841538 2.741228 2.737982 2.161548 39 H 8.219739 6.866710 5.076362 4.654755 3.404988 40 H 6.946445 6.154468 5.889946 4.632262 3.404486 41 H 4.473657 3.736786 4.030947 2.675085 2.145756 42 H 2.759266 4.155368 6.491051 6.216735 7.364346 43 H 3.070927 4.102892 6.084193 6.130019 7.410153 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411827 2.787122 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455542 3.722436 32 H 11.925189 13.244529 13.626107 12.746483 11.371694 33 H 11.060846 12.184969 12.180625 11.044754 9.796993 34 H 7.017658 8.281390 8.690405 7.937600 6.609375 35 H 8.038296 8.858797 8.655869 7.581791 6.610562 36 H 6.244439 7.311345 7.309754 6.235525 4.948753 37 H 2.926242 4.256596 5.285909 5.303279 4.303230 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405001 3.871143 40 H 3.870278 3.405054 2.154931 1.084134 2.148045 41 H 3.390567 3.870475 3.394163 2.146468 1.083403 42 H 8.609004 9.726978 9.768391 8.695789 7.430425 43 H 8.481455 9.702564 9.978540 9.090939 7.778187 31 32 33 34 35 31 C 0.000000 32 H 15.036659 0.000000 33 H 13.469526 4.163365 0.000000 34 H 10.079726 5.524237 6.068545 0.000000 35 H 9.762732 8.060084 7.049520 4.189891 0.000000 36 H 8.627181 6.889804 4.887923 3.980462 5.092433 37 H 6.626442 9.743844 9.777987 5.032214 7.444357 38 H 4.584407 11.783612 11.266181 6.953061 8.479526 39 H 2.673774 14.058537 13.157742 9.085295 9.811716 40 H 2.675435 13.216643 11.232031 8.522304 7.679945 41 H 4.599263 10.741108 8.923809 6.170477 5.859715 42 H 11.075165 5.193273 2.573654 4.776635 6.230784 43 H 11.339708 4.807817 3.535392 4.762997 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585196 2.284120 0.000000 39 H 8.302900 4.712431 2.456401 0.000000 40 H 6.564851 6.320946 4.954606 4.299223 0.000000 41 H 4.165128 4.771858 4.293353 4.954501 2.479074 42 H 2.498141 7.499390 8.825782 10.684628 8.971266 43 H 3.209686 6.966428 8.491353 10.557077 9.544186 41 42 43 41 H 0.000000 42 H 6.631359 0.000000 43 H 7.174274 1.778603 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): 0.3240869 0.0641932 0.0618320 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 2862.2127901163 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 = 2862.1786979010 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000060 0.000037 -0.000028 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3035. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1219 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3035. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 2245 2154. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001099 -0.000000481 0.000000168 2 9 -0.000000250 -0.000001812 0.000000062 3 9 -0.000001102 0.000000961 -0.000000136 4 8 0.000000963 0.000000569 -0.000000030 5 1 0.000001175 0.000000285 0.000000197 6 7 -0.000000258 0.000001707 -0.000000320 7 7 0.000000942 0.000001017 -0.000000180 8 7 0.000000171 0.000001559 0.000000255 9 7 -0.000000062 -0.000000065 -0.000000024 10 7 -0.000000832 -0.000000996 -0.000000124 11 6 0.000000597 0.000000688 0.000000356 12 6 0.000000034 0.000001107 0.000000156 13 6 0.000000046 0.000001345 -0.000000109 14 6 0.000000039 0.000000679 -0.000000152 15 6 0.000000146 0.000000208 -0.000000455 16 6 -0.000000336 -0.000000449 0.000000031 17 6 -0.000000463 -0.000001172 0.000000070 18 6 -0.000000990 -0.000001231 -0.000000004 19 6 -0.000001298 0.000000101 -0.000000159 20 6 -0.000001373 -0.000000129 0.000000042 21 6 0.000000105 0.000000149 0.000000330 22 6 0.000000474 0.000000208 0.000000143 23 6 0.000001410 -0.000000383 -0.000000185 24 6 0.000000403 -0.000000243 0.000000078 25 6 0.000000261 -0.000000301 0.000000035 26 6 0.000000702 -0.000000633 -0.000000145 27 6 0.000000355 -0.000000460 0.000000238 28 6 -0.000000324 -0.000000885 -0.000000184 29 6 -0.000000883 -0.000000600 0.000000220 30 6 -0.000000482 -0.000000777 -0.000000134 31 6 -0.000000642 -0.000000984 0.000000232 32 1 0.000000901 0.000000819 -0.000000101 33 1 -0.000000650 0.000001898 -0.000000043 34 1 0.000000513 -0.000000923 0.000000026 35 1 -0.000001533 -0.000001386 -0.000000122 36 1 -0.000000420 0.000000940 -0.000000046 37 1 0.000001473 -0.000000851 0.000000161 38 1 0.000001141 -0.000000894 0.000000073 39 1 0.000000654 -0.000001045 0.000000096 40 1 -0.000001299 -0.000000445 -0.000000058 41 1 -0.000000760 -0.000000180 -0.000000175 42 1 -0.000000314 0.000001537 0.000000001 43 1 0.000000668 0.000001548 -0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001898 RMS 0.000000720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000094 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= 5.14D-11 DEPred=-5.57D-11 R=-9.23D-01 Trust test=-9.23D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21264 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.21053815D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487810D-03 Quartic linear search produced a step of -0.78008. Iteration 1 RMS(Cart)= 0.00003757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 -0.00000 0.00000 3.29372 R2 3.24114 -0.00000 -0.00000 0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55324 0.00000 0.00000 -0.00000 0.00000 2.55325 R5 1.84779 -0.00000 -0.00000 0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 -0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 -0.00000 0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 -0.00000 0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 -0.00000 0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 -0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 0.00000 0.00000 -0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 0.00000 -0.00000 0.00000 -0.00000 2.95666 R22 2.78150 0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 0.00000 0.00000 -0.00000 0.00000 2.80238 R24 2.78317 0.00000 -0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 0.00000 0.00000 -0.00000 0.00000 2.98858 R26 2.54340 -0.00000 -0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 -0.00000 0.00000 2.04470 R28 2.74416 0.00000 0.00000 -0.00000 0.00000 2.74416 R29 2.54469 -0.00000 0.00000 0.00000 0.00000 2.54469 R30 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 0.00000 0.00000 -0.00000 0.00000 2.51805 R32 2.79109 -0.00000 -0.00000 0.00000 -0.00000 2.79109 R33 2.05078 0.00000 0.00000 -0.00000 0.00000 2.05078 R34 2.58372 0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 -0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 -0.00000 -0.00000 0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 -0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 -0.00000 0.00000 2.04946 R41 2.64438 -0.00000 -0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 0.00000 0.00000 -0.00000 0.00000 2.04854 R43 2.64333 -0.00000 -0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 0.00000 0.00000 -0.00000 0.00000 2.71321 R45 2.61928 0.00000 0.00000 -0.00000 0.00000 2.61928 R46 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 R47 2.04733 0.00000 0.00000 -0.00000 0.00000 2.04733 A1 1.55291 -0.00000 -0.00000 0.00000 -0.00000 1.55291 A2 1.86619 0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 -0.00000 -0.00000 0.00000 -0.00000 1.79354 A4 1.79261 0.00000 0.00000 -0.00000 0.00000 1.79261 A5 1.90881 -0.00000 -0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 0.00000 -0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 -0.00000 -0.00000 0.00000 -0.00000 2.00206 A10 2.15754 -0.00000 -0.00000 0.00000 -0.00000 2.15754 A11 2.12358 0.00000 0.00000 -0.00000 0.00000 2.12359 A12 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 -0.00000 -0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 -0.00000 -0.00000 0.00000 -0.00000 2.14420 A15 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 0.00000 0.00000 -0.00000 0.00000 1.88721 A17 1.90441 -0.00000 -0.00000 -0.00000 -0.00000 1.90440 A18 1.95828 -0.00000 -0.00000 0.00000 -0.00000 1.95828 A19 1.87749 0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 0.00000 0.00000 -0.00000 0.00000 1.90840 A21 1.97400 -0.00000 0.00000 0.00000 0.00000 1.97400 A22 2.01215 0.00000 0.00000 -0.00000 0.00000 2.01215 A23 2.00480 -0.00000 -0.00000 0.00000 0.00000 2.00480 A24 2.11732 0.00000 0.00000 0.00000 0.00000 2.11733 A25 2.10779 0.00000 -0.00000 -0.00000 -0.00000 2.10779 A26 2.03243 -0.00000 0.00000 -0.00000 0.00000 2.03243 A27 2.16532 0.00000 0.00000 -0.00000 0.00000 2.16533 A28 1.94476 -0.00000 -0.00000 0.00000 0.00000 1.94476 A29 2.07638 -0.00000 -0.00001 -0.00000 -0.00001 2.07638 A30 2.09343 0.00000 -0.00000 0.00000 0.00000 2.09343 A31 2.10028 -0.00000 -0.00000 0.00000 -0.00000 2.10027 A32 2.08071 0.00000 -0.00000 -0.00000 -0.00000 2.08071 A33 2.10207 0.00000 0.00000 0.00000 0.00000 2.10207 A34 2.11110 -0.00000 0.00000 -0.00000 0.00000 2.11110 A35 2.07641 0.00000 -0.00000 0.00000 -0.00000 2.07641 A36 2.07951 0.00000 0.00000 0.00000 0.00000 2.07951 A37 2.02341 0.00000 0.00000 -0.00000 0.00000 2.02342 A38 2.06780 -0.00000 -0.00000 0.00000 -0.00000 2.06780 A39 2.17382 -0.00000 -0.00000 -0.00000 -0.00000 2.17382 A40 2.14726 -0.00000 -0.00000 0.00000 -0.00000 2.14725 A41 2.06576 0.00000 -0.00000 -0.00000 -0.00000 2.06576 A42 2.12386 -0.00000 -0.00000 -0.00000 -0.00000 2.12385 A43 2.08623 0.00000 0.00000 0.00000 0.00000 2.08623 A44 2.19223 -0.00000 0.00000 -0.00000 -0.00000 2.19223 A45 2.03030 0.00000 0.00000 -0.00000 0.00000 2.03031 A46 2.13710 -0.00000 -0.00000 -0.00000 -0.00000 2.13710 A47 1.93155 -0.00000 -0.00000 0.00000 -0.00000 1.93155 A48 1.94176 0.00000 0.00000 0.00000 0.00000 1.94176 A49 1.99250 0.00000 -0.00000 0.00000 -0.00000 1.99250 A50 2.19632 -0.00000 -0.00000 -0.00000 -0.00000 2.19631 A51 2.09429 -0.00000 0.00000 0.00000 0.00000 2.09429 A52 1.93264 0.00000 0.00000 -0.00000 0.00000 1.93264 A53 2.10343 -0.00000 -0.00000 -0.00000 -0.00000 2.10343 A54 2.24705 -0.00000 0.00000 0.00000 0.00000 2.24705 A55 1.99622 -0.00000 -0.00000 -0.00000 -0.00000 1.99621 A56 2.07704 0.00000 -0.00000 -0.00000 -0.00000 2.07704 A57 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A58 2.11982 0.00000 0.00000 -0.00000 0.00000 2.11982 A59 2.08709 0.00000 -0.00000 0.00000 -0.00000 2.08709 A60 2.07627 -0.00000 -0.00000 -0.00000 -0.00000 2.07627 A61 2.10805 0.00000 0.00000 -0.00000 0.00000 2.10805 A62 2.10103 -0.00000 0.00000 0.00000 0.00000 2.10103 A63 2.07403 -0.00000 -0.00000 -0.00000 -0.00000 2.07403 A64 2.08966 0.00000 0.00000 0.00000 0.00000 2.08966 A65 2.10057 -0.00000 -0.00000 -0.00000 -0.00000 2.10057 A66 2.09294 -0.00000 -0.00000 0.00000 -0.00000 2.09294 A67 2.09467 -0.00000 -0.00000 0.00000 -0.00000 2.09467 A68 2.09316 -0.00000 0.00000 -0.00000 -0.00000 2.09316 A69 2.09534 0.00000 0.00000 0.00000 0.00000 2.09535 A70 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A71 2.09260 -0.00000 -0.00000 0.00000 0.00000 2.09260 A72 2.10013 -0.00000 -0.00000 -0.00000 -0.00000 2.10013 A73 2.10722 0.00000 0.00000 -0.00000 0.00000 2.10722 A74 2.07744 -0.00000 -0.00000 0.00000 -0.00000 2.07744 A75 2.09852 0.00000 0.00000 0.00000 0.00000 2.09852 A76 3.14095 0.00000 0.00000 -0.00000 0.00000 3.14095 A77 3.14169 -0.00000 -0.00000 0.00000 -0.00000 3.14169 D1 0.00886 0.00000 -0.00000 -0.00000 -0.00000 0.00885 D2 3.13651 0.00000 0.00000 -0.00001 -0.00001 3.13650 D3 -0.00978 0.00000 0.00000 0.00000 0.00000 -0.00978 D4 3.12066 -0.00000 0.00000 0.00000 0.00000 3.12067 D5 -0.84430 0.00000 0.00001 0.00001 0.00002 -0.84427 D6 1.69927 0.00000 0.00002 0.00001 0.00002 1.69929 D7 2.92276 0.00000 0.00002 0.00001 0.00003 2.92279 D8 -0.00841 0.00000 0.00000 -0.00000 0.00000 -0.00841 D9 3.13385 0.00000 0.00000 -0.00000 0.00000 3.13385 D10 0.00782 -0.00000 -0.00000 0.00000 -0.00000 0.00782 D11 -3.12800 0.00000 -0.00000 -0.00000 -0.00000 -3.12800 D12 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D13 3.12077 -0.00000 -0.00000 -0.00000 -0.00000 3.12076 D14 0.00545 -0.00000 -0.00000 0.00000 -0.00000 0.00545 D15 -3.13680 0.00000 0.00000 -0.00000 0.00000 -3.13680 D16 -0.00509 0.00000 0.00000 -0.00000 0.00000 -0.00509 D17 3.13099 -0.00000 0.00000 0.00000 0.00000 3.13099 D18 -3.12316 0.00000 0.00000 0.00000 0.00001 -3.12316 D19 0.01292 -0.00000 0.00000 0.00000 0.00000 0.01293 D20 -0.84888 -0.00000 -0.00001 -0.00000 -0.00001 -0.84889 D21 -2.99767 -0.00000 -0.00001 -0.00001 -0.00002 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0.00001 -0.03816 D40 -2.58610 -0.00000 -0.00000 0.00000 -0.00000 -2.58610 D41 2.45220 0.00000 0.00001 0.00000 0.00001 2.45221 D42 -0.09573 -0.00000 -0.00000 0.00000 0.00000 -0.09573 D43 0.07596 -0.00000 -0.00001 0.00000 -0.00001 0.07595 D44 2.66617 0.00000 0.00000 -0.00000 0.00000 2.66617 D45 -2.38827 0.00000 -0.00000 0.00000 -0.00000 -2.38828 D46 0.20194 0.00000 0.00000 -0.00000 0.00000 0.20195 D47 -2.91367 -0.00000 -0.00001 0.00000 -0.00001 -2.91368 D48 0.24499 -0.00000 -0.00001 0.00000 -0.00001 0.24498 D49 -0.29316 0.00000 -0.00000 0.00000 -0.00000 -0.29316 D50 2.86549 0.00000 -0.00000 0.00000 0.00000 2.86549 D51 2.25701 -0.00000 -0.00001 0.00000 -0.00001 2.25700 D52 -0.86752 -0.00000 -0.00001 0.00000 -0.00001 -0.86753 D53 0.09157 0.00000 0.00001 -0.00000 0.00001 0.09158 D54 3.10549 0.00000 0.00001 -0.00000 0.00001 3.10549 D55 -2.48192 -0.00000 0.00000 -0.00000 0.00000 -2.48192 D56 0.53199 -0.00000 0.00000 -0.00000 0.00000 0.53199 D57 1.25761 0.00000 0.00001 -0.00000 0.00001 1.25762 D58 -2.01166 0.00000 0.00001 -0.00000 0.00001 -2.01165 D59 -0.21402 0.00000 0.00001 -0.00000 0.00000 -0.21402 D60 -2.55878 0.00000 0.00001 -0.00000 0.00001 -2.55878 D61 2.28536 -0.00000 -0.00000 0.00000 -0.00000 2.28536 D62 -0.05940 -0.00000 -0.00000 0.00000 -0.00000 -0.05941 D63 3.13514 0.00000 0.00000 -0.00000 0.00000 3.13514 D64 -0.20060 0.00000 0.00000 -0.00000 0.00000 -0.20060 D65 -0.02372 0.00000 0.00000 0.00000 0.00000 -0.02372 D66 2.92372 0.00000 0.00000 0.00000 0.00000 2.92372 D67 -2.82753 0.00000 -0.00000 -0.00000 -0.00000 -2.82753 D68 0.50822 -0.00000 -0.00000 -0.00000 -0.00000 0.50822 D69 0.50433 0.00000 -0.00000 -0.00000 -0.00000 0.50432 D70 -2.44311 -0.00000 -0.00000 -0.00000 -0.00001 -2.44311 D71 -0.26954 -0.00000 0.00000 0.00000 0.00000 -0.26954 D72 2.66465 0.00000 0.00000 0.00000 0.00000 2.66466 D73 2.75024 0.00000 0.00000 -0.00000 -0.00000 2.75024 D74 -0.25929 0.00000 -0.00000 0.00000 0.00000 -0.25929 D75 -0.08370 0.00000 0.00003 0.00002 0.00004 -0.08365 D76 3.04321 0.00000 0.00003 0.00001 0.00004 3.04325 D77 1.24512 0.00000 0.00002 0.00002 0.00004 1.24516 D78 -1.91115 0.00000 0.00003 0.00001 0.00004 -1.91112 D79 -2.69731 -0.00000 0.00002 0.00002 0.00004 -2.69728 D80 0.42959 0.00000 0.00002 0.00001 0.00003 0.42963 D81 0.00920 -0.00000 -0.00000 -0.00000 -0.00000 0.00920 D82 3.13985 -0.00000 -0.00000 0.00000 -0.00000 3.13985 D83 -3.12008 0.00000 -0.00000 -0.00000 -0.00000 -3.12008 D84 0.01057 -0.00000 -0.00000 0.00000 -0.00000 0.01057 D85 -2.95254 -0.00000 -0.00004 -0.00000 -0.00004 -2.95258 D86 0.18978 -0.00000 -0.00004 -0.00000 -0.00004 0.18973 D87 0.20045 -0.00000 -0.00004 -0.00001 -0.00005 0.20041 D88 -2.94042 -0.00000 -0.00004 -0.00001 -0.00005 -2.94046 D89 -3.13180 0.00000 0.00000 -0.00000 -0.00000 -3.13180 D90 0.02286 0.00000 -0.00000 -0.00000 -0.00000 0.02285 D91 0.00907 0.00000 -0.00000 -0.00000 -0.00000 0.00907 D92 -3.11945 -0.00000 -0.00000 -0.00000 -0.00000 -3.11946 D93 3.13372 -0.00000 -0.00000 0.00000 0.00000 3.13372 D94 -0.00710 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0.00191 -0.00000 -0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.633755D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675977 5.266851 7.282243 2 9 0 -1.112113 8.030620 3.892231 3 9 0 3.895923 9.709999 3.958758 4 8 0 3.114749 5.646233 4.846702 5 1 0 3.306547 5.419899 3.914985 6 7 0 5.274094 7.430740 0.934988 7 7 0 4.410506 6.014517 2.459427 8 7 0 4.980441 7.078951 3.073784 9 7 0 2.050513 7.512679 8.466838 10 7 0 -0.484166 9.387381 15.401909 11 6 0 4.610241 6.276177 1.179764 12 6 0 5.484034 7.909617 2.148425 13 6 0 4.949456 7.185150 4.522139 14 6 0 3.544680 6.939808 5.041682 15 6 0 2.434314 8.036712 4.932850 16 6 0 1.071789 7.565207 4.585921 17 6 0 0.122046 8.444064 4.215692 18 6 0 0.362445 9.864355 4.399313 19 6 0 1.650031 10.255208 4.347619 20 6 0 2.671529 9.404776 4.441690 21 6 0 3.085502 7.562558 6.293820 22 6 0 2.306312 6.890291 7.353249 23 6 0 1.026413 5.483204 8.854808 24 6 0 1.324882 6.728192 9.334690 25 6 0 0.937751 7.281966 10.646720 26 6 0 0.400386 6.469926 11.652740 27 6 0 0.030959 7.006650 12.875471 28 6 0 0.201113 8.375252 13.112427 29 6 0 0.743921 9.195427 12.117795 30 6 0 1.108010 8.648376 10.897406 31 6 0 -0.177917 8.935552 14.378850 32 1 0 4.264344 5.609164 0.403782 33 1 0 5.980226 8.834825 2.399897 34 1 0 0.846362 6.508847 4.649424 35 1 0 -0.458755 10.489147 4.744740 36 1 0 3.720711 8.340011 6.705880 37 1 0 0.459402 4.694667 9.327264 38 1 0 0.277573 5.404647 11.490595 39 1 0 -0.383053 6.371215 13.650044 40 1 0 0.876391 10.255200 12.304021 41 1 0 1.529306 9.276664 10.121825 42 1 0 5.323221 8.167803 4.797214 43 1 0 5.598903 6.417471 4.951379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186911 0.000000 3 F 5.976226 5.282534 0.000000 4 O 2.854095 4.945976 4.232360 0.000000 5 H 3.744410 5.132342 4.330617 0.977809 0.000000 6 N 7.610290 7.063199 4.029586 4.811314 4.098183 7 N 5.594302 6.051191 4.021117 2.741113 1.921183 8 N 5.649277 6.220510 2.980231 2.945629 2.502398 9 N 2.566571 5.585472 5.343833 4.209703 5.164951 10 N 9.358096 11.606369 12.257037 11.762685 12.730272 11 C 6.846087 6.571217 4.474840 4.009958 3.148693 12 C 6.916763 6.823830 3.006789 4.244657 3.749784 13 C 4.691877 6.152578 2.793241 2.416558 2.486744 14 C 3.363176 4.919027 2.995005 1.377024 1.906902 15 C 3.710371 3.695953 2.425911 2.486927 2.940162 16 C 3.594111 2.338214 3.601277 2.814987 3.169644 17 C 4.681145 1.341161 3.988828 4.145154 4.401936 18 C 5.583341 2.407081 3.564180 5.056470 5.353083 19 C 5.787607 3.575697 2.343607 4.861803 5.129467 20 C 5.116864 4.062778 1.351119 3.806196 4.069387 21 C 2.869497 4.858671 3.274264 2.401521 3.209159 22 C 1.742964 4.996461 4.690435 2.912735 3.870940 23 C 1.715139 5.974093 7.076100 4.522459 5.441035 24 C 2.543880 6.103739 6.663488 4.951393 5.917079 25 C 3.990660 7.098277 7.705515 6.407429 7.375279 26 C 4.709115 8.059090 9.050647 7.373492 8.331937 27 C 6.084175 9.113382 10.087310 8.707561 9.671482 28 C 6.769670 9.319622 9.961066 9.179272 10.147452 29 C 6.299603 8.512435 8.761837 8.431275 9.386573 30 C 4.982639 7.374486 7.552770 7.046338 8.000676 31 C 8.201105 10.566968 11.214912 10.607691 11.575568 32 H 7.357313 6.851205 5.439709 4.589388 3.644413 33 H 7.422554 7.292125 2.745961 4.936084 4.594102 34 H 3.026971 2.593214 4.474842 2.434872 2.788856 35 H 6.186144 2.682910 4.493112 6.019481 6.368930 36 H 3.735966 5.600762 3.074776 3.328689 4.060502 37 H 2.447357 6.567939 8.110739 5.294505 6.158324 38 H 4.436749 8.158560 9.399845 7.228364 8.158724 39 H 6.782927 9.924720 11.107571 9.500476 10.454162 40 H 7.123286 8.925308 8.891469 9.047896 9.983071 41 H 4.915622 6.880230 6.616045 6.597013 7.520511 42 H 5.281410 6.500103 2.262423 3.352329 3.520835 43 H 4.705975 6.982963 3.837471 2.603225 2.706318 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193104 6.625938 6.152856 0.000000 10 N 15.693240 14.242256 13.681135 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821931 15.424072 12 C 1.321297 2.200134 1.341604 7.202012 14.610203 13 C 3.610174 2.432207 1.452574 4.906302 12.358942 14 C 4.482947 2.876432 2.439958 3.780531 11.382290 15 C 4.941099 3.756652 3.294875 3.593186 10.951850 16 C 5.568371 4.251311 4.219071 4.002772 11.078218 17 C 6.191401 5.232404 5.174117 4.760116 11.242277 18 C 6.484469 5.913646 5.553503 4.992466 11.045423 19 C 5.723417 5.400829 4.775238 4.964859 11.291822 20 C 4.792402 4.295028 3.551296 4.490826 11.405486 21 C 5.790025 4.342193 3.767400 2.407426 9.951371 22 C 7.091818 5.398528 5.049790 1.301108 8.877114 23 C 9.195609 7.255017 7.183383 2.306094 7.771035 24 C 9.308321 7.569653 7.258450 1.376635 6.866956 25 C 10.636904 8.983219 8.586846 2.458322 5.391330 26 C 11.812976 10.040193 9.744040 3.736338 4.832209 27 C 13.047814 11.342783 10.980696 4.875521 3.509434 28 C 13.225629 11.695233 11.193603 5.074033 2.595330 29 C 12.193923 10.809538 10.208904 4.227092 3.511473 30 C 10.866861 9.436270 8.869492 2.843550 4.834428 31 C 14.585140 13.101860 12.564241 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575389 16.179217 33 H 2.148496 3.228266 2.129973 7.348367 14.530863 34 H 5.852498 4.212312 4.460748 4.126780 11.210361 35 H 7.532173 6.996762 6.633732 5.386075 10.713999 36 H 6.045078 4.890410 4.045901 2.564179 9.715909 37 H 10.054733 8.032460 8.076548 3.348605 7.733899 38 H 11.852895 9.950632 9.785856 4.090259 5.633897 39 H 13.957025 12.179300 11.879614 5.838732 3.489486 40 H 12.512884 11.286691 10.589101 4.860448 3.493012 41 H 10.091028 8.812223 8.149550 2.474324 5.652045 42 H 3.932233 3.306802 2.067198 4.960439 12.152064 43 H 4.154950 2.790070 2.084566 5.113609 12.451411 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060817 3.615599 1.517732 0.000000 15 C 4.681859 4.131582 2.686965 1.564595 0.000000 16 C 5.077809 5.052515 3.896769 2.591145 1.482953 17 C 5.836137 5.771494 4.998265 3.828768 2.454961 18 C 6.425286 5.926059 5.313558 4.369466 2.813820 19 C 5.884797 5.003782 4.510202 3.881146 2.424730 20 C 4.918018 3.924889 3.181535 2.682993 1.472789 21 C 5.489369 4.801844 2.599156 1.471908 1.581489 22 C 6.617941 6.182810 3.884370 2.622851 2.681230 23 C 8.507581 8.410317 6.087602 4.796175 4.887161 24 C 8.803450 8.386699 6.042101 4.837583 4.724326 25 C 10.204021 9.658346 7.322133 6.191091 5.954632 26 C 11.289095 10.874199 8.488289 7.335767 7.193650 27 C 12.581454 12.067349 9.695443 8.585975 8.361959 28 C 12.893215 12.179303 9.887171 8.853072 8.485710 29 C 11.962900 11.113520 8.911887 7.937471 7.471511 30 C 10.598373 9.810200 7.585629 6.568567 6.140776 31 C 14.290368 13.516418 11.247605 10.248094 9.841675 32 H 1.080138 3.134247 4.462508 4.878385 5.454765 33 H 3.148374 1.079562 2.878859 4.062265 4.430162 34 H 5.124399 5.452078 4.160404 2.760528 2.221777 35 H 7.493524 6.979368 6.341506 5.358496 3.797324 36 H 5.965621 4.905604 2.759029 2.181997 2.211435 37 H 9.279677 9.333733 7.032234 5.738102 5.863482 38 H 11.218058 10.984455 8.576483 7.390480 7.388052 39 H 13.433164 13.002947 10.602678 9.479150 9.311331 40 H 12.390454 11.395976 9.304447 8.417432 7.853850 41 H 9.922477 9.004655 6.886824 5.943945 5.411282 42 H 4.143976 2.666197 1.086726 2.175073 2.895059 43 H 3.901602 3.177459 1.093325 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332495 0.000000 21 C 2.640447 3.725283 4.037631 3.619204 2.644906 22 C 3.104458 4.126680 4.620542 4.559296 3.864349 23 C 4.749757 5.577272 6.283850 6.593608 6.128682 24 C 4.828608 5.531290 5.926192 6.116898 5.737509 25 C 6.068894 6.585891 6.784526 7.001870 6.783414 26 C 7.182643 7.699635 8.008483 8.321945 8.109913 27 C 8.373288 8.778737 8.951068 9.268160 9.157089 28 C 8.609040 8.897353 8.840917 9.080499 9.074391 29 C 7.713251 7.962067 7.756801 7.894290 7.917203 30 C 6.403859 6.757156 6.652795 6.765753 6.685283 31 C 9.966999 10.179456 10.037222 10.281463 10.348269 32 H 5.613269 6.302852 7.021092 6.631304 5.766145 33 H 5.521176 6.145574 6.051204 4.955977 3.929534 34 H 1.082010 2.111355 3.399436 3.843460 3.429401 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480134 4.377471 4.349923 3.676560 2.713129 37 H 5.576321 6.348225 7.142813 7.558709 7.137750 38 H 7.278277 7.885839 8.377498 8.742637 8.450984 39 H 9.257457 9.672581 9.916341 10.283673 10.164976 40 H 8.175776 8.322879 7.931035 7.993926 8.109377 41 H 5.812456 6.128296 5.869761 5.857780 5.795259 42 H 4.299120 5.240869 5.257938 4.248732 2.947536 43 H 4.684614 5.885938 6.293352 5.539525 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032154 2.508934 1.400089 27 C 7.277183 5.973752 4.413338 3.780067 2.421860 28 C 7.448059 6.309129 5.212714 4.271647 2.796002 29 C 6.485981 5.518661 4.950504 3.764364 2.421356 30 C 5.126644 4.133744 3.767914 2.485200 1.399609 31 C 8.826252 7.727455 6.624512 5.707398 4.231768 32 H 6.316483 7.332821 9.050961 9.468568 10.898727 33 H 5.016047 6.466417 8.799972 8.614028 9.790200 34 H 2.971210 3.096389 4.332391 4.714744 6.047613 35 H 4.850395 5.234661 6.645137 6.196272 6.860729 36 H 1.085227 2.126334 4.476436 3.904945 4.939083 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288682 4.841545 2.741224 2.737984 2.161548 39 H 8.219744 6.866713 5.076361 4.654756 3.404988 40 H 6.946438 6.154464 5.889951 4.632262 3.404487 41 H 4.473648 3.736780 4.030952 2.675085 2.145756 42 H 2.759264 4.155369 6.491048 6.216742 7.364358 43 H 3.070921 4.102887 6.084182 6.130025 7.410168 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722436 32 H 11.925190 13.244529 13.626106 12.746480 11.371692 33 H 11.060853 12.184977 12.180627 11.044749 9.796985 34 H 7.017610 8.281337 8.690353 7.937554 6.609335 35 H 8.038204 8.858690 8.655759 7.581694 6.610483 36 H 6.244454 7.311359 7.309765 6.235531 4.948756 37 H 2.926238 4.256595 5.285914 5.303287 4.303237 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147729 1.084041 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609026 9.727001 9.768409 8.695798 7.430431 43 H 8.481484 9.702595 9.978564 9.090951 7.778193 31 32 33 34 35 31 C 0.000000 32 H 15.036658 0.000000 33 H 13.469528 4.163365 0.000000 34 H 10.079671 5.524265 6.068534 0.000000 35 H 9.762612 8.060138 7.049508 4.189893 0.000000 36 H 8.627192 6.889811 4.887918 3.980459 5.092426 37 H 6.626448 9.743840 9.777976 5.032214 7.444363 38 H 4.584407 11.783615 11.266196 6.953014 8.479439 39 H 2.673774 14.058537 13.157754 9.085238 9.811602 40 H 2.675435 13.216639 11.232020 8.522260 7.679849 41 H 4.599264 10.741106 8.923793 6.170445 5.859654 42 H 11.075185 5.193274 2.573655 4.776635 6.230782 43 H 11.339735 4.807811 3.535402 4.763000 7.301812 36 37 38 39 40 36 H 0.000000 37 H 5.549443 0.000000 38 H 6.585215 2.284104 0.000000 39 H 8.302918 4.712427 2.456400 0.000000 40 H 6.564852 6.320956 4.954605 4.299223 0.000000 41 H 4.165124 4.771867 4.293353 4.954500 2.479074 42 H 2.498139 7.499384 8.825812 10.684657 8.971269 43 H 3.209678 6.966411 8.491390 10.557116 9.544192 41 42 43 41 H 0.000000 42 H 6.631354 0.000000 43 H 7.174267 1.778603 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): 0.3240877 0.0641935 0.0618321 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 2862.2133535553 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 = 2862.1792613427 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000004 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000046 -0.000027 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2118. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3451 1166. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2118. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1667 528. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001073 -0.000000227 -0.000000009 2 9 -0.000000206 -0.000001777 0.000000027 3 9 -0.000000928 0.000000893 -0.000000127 4 8 0.000001080 0.000000321 0.000000125 5 1 0.000000991 0.000000448 -0.000000004 6 7 -0.000000011 0.000001394 -0.000000020 7 7 0.000000720 0.000001008 0.000000024 8 7 0.000000063 0.000001372 -0.000000001 9 7 0.000000306 -0.000000105 0.000000245 10 7 -0.000000818 -0.000001041 -0.000000045 11 6 0.000000632 0.000000981 0.000000017 12 6 -0.000000062 0.000001478 -0.000000032 13 6 0.000000207 0.000001273 -0.000000000 14 6 0.000000395 0.000000748 0.000000037 15 6 -0.000000304 -0.000000115 0.000000075 16 6 -0.000000034 -0.000000642 -0.000000001 17 6 -0.000000441 -0.000001059 -0.000000091 18 6 -0.000001145 -0.000000980 -0.000000008 19 6 -0.000001604 -0.000000339 -0.000000122 20 6 -0.000001100 0.000000102 -0.000000079 21 6 -0.000000074 0.000000473 -0.000000157 22 6 0.000000389 0.000000051 0.000000056 23 6 0.000001005 -0.000000453 0.000000053 24 6 0.000000512 -0.000000305 -0.000000001 25 6 0.000000171 -0.000000492 0.000000007 26 6 0.000000740 -0.000000737 0.000000065 27 6 0.000000322 -0.000000935 0.000000012 28 6 -0.000000337 -0.000000764 -0.000000015 29 6 -0.000000683 -0.000000507 -0.000000099 30 6 -0.000000592 -0.000000384 -0.000000080 31 6 -0.000000612 -0.000000885 0.000000086 32 1 0.000000943 0.000000813 0.000000056 33 1 -0.000000698 0.000001793 -0.000000079 34 1 0.000000521 -0.000000766 0.000000100 35 1 -0.000001442 -0.000001473 -0.000000079 36 1 -0.000000437 0.000000868 -0.000000051 37 1 0.000001467 -0.000000759 0.000000098 38 1 0.000001147 -0.000000777 0.000000101 39 1 0.000000679 -0.000001048 0.000000085 40 1 -0.000001287 -0.000000455 -0.000000068 41 1 -0.000000813 -0.000000219 -0.000000036 42 1 -0.000000347 0.000001531 -0.000000036 43 1 0.000000615 0.000001694 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001793 RMS 0.000000699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000058 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= -3.32D-11 DEPred=-2.63D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-6.84474109D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487801D-03 Quartic linear search produced a step of -0.22655. Iteration 1 RMS(Cart)= 0.00001068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 -0.00000 0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 -0.00000 0.00000 3.24114 R3 2.53443 -0.00000 -0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 -0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 0.00000 -0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 -0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 0.00000 -0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 -0.00000 0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 -0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 -0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 -0.00000 -0.00000 0.00000 0.00000 2.05362 R20 2.06608 -0.00000 -0.00000 0.00000 -0.00000 2.06608 R21 2.95666 0.00000 0.00000 -0.00000 -0.00000 2.95666 R22 2.78150 -0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 -0.00000 -0.00000 0.00000 0.00000 2.80238 R24 2.78317 0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 -0.00000 -0.00000 0.00000 0.00000 2.98858 R26 2.54340 -0.00000 0.00000 -0.00000 0.00000 2.54340 R27 2.04470 0.00000 -0.00000 0.00000 0.00000 2.04470 R28 2.74416 -0.00000 -0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 -0.00000 -0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 -0.00000 -0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 0.00000 -0.00000 0.00000 0.00000 2.51805 R32 2.79109 -0.00000 0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 0.00000 -0.00000 0.00000 0.00000 2.05078 R34 2.58372 0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.00000 2.09514 A7 2.27901 -0.00000 -0.00000 0.00000 -0.00000 2.27901 A8 1.95045 -0.00000 -0.00000 0.00000 -0.00000 1.95045 A9 2.00206 -0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 0.00000 0.00000 -0.00000 0.00000 2.15754 A11 2.12359 -0.00000 -0.00000 0.00000 -0.00000 2.12358 A12 1.92772 -0.00000 -0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 0.00000 -0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 -0.00000 -0.00000 0.00000 -0.00000 1.88721 A17 1.90440 -0.00000 0.00000 -0.00000 0.00000 1.90441 A18 1.95828 -0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 -0.00000 0.00000 0.00000 0.00000 1.87749 A20 1.90840 0.00000 -0.00000 0.00000 0.00000 1.90840 A21 1.97400 -0.00000 -0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 -0.00000 -0.00000 0.00000 -0.00000 2.01215 A23 2.00480 0.00000 -0.00000 -0.00000 -0.00000 2.00480 A24 2.11733 0.00000 -0.00000 0.00000 0.00000 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D112 0.00191 0.00000 0.00000 -0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.780320D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675952 5.266861 7.282235 2 9 0 -1.112113 8.030609 3.892213 3 9 0 3.895918 9.710001 3.958757 4 8 0 3.114751 5.646233 4.846705 5 1 0 3.306548 5.419898 3.914988 6 7 0 5.274107 7.430740 0.934995 7 7 0 4.410510 6.014520 2.459431 8 7 0 4.980444 7.078954 3.073789 9 7 0 2.050513 7.512679 8.466840 10 7 0 -0.484145 9.387376 15.401920 11 6 0 4.610251 6.276179 1.179769 12 6 0 5.484043 7.909617 2.148432 13 6 0 4.949455 7.185153 4.522145 14 6 0 3.544678 6.939809 5.041683 15 6 0 2.434310 8.036710 4.932845 16 6 0 1.071788 7.565201 4.585911 17 6 0 0.122044 8.444056 4.215678 18 6 0 0.362438 9.864348 4.399301 19 6 0 1.650023 10.255204 4.347611 20 6 0 2.671523 9.404775 4.441685 21 6 0 3.085494 7.562560 6.293818 22 6 0 2.306304 6.890294 7.353247 23 6 0 1.026392 5.483213 8.854801 24 6 0 1.324876 6.728195 9.334689 25 6 0 0.937751 7.281967 10.646721 26 6 0 0.400388 6.469926 11.652742 27 6 0 0.030966 7.006648 12.875475 28 6 0 0.201124 8.375250 13.112434 29 6 0 0.743931 9.195425 12.117802 30 6 0 1.108014 8.648376 10.897410 31 6 0 -0.177900 8.935548 14.378859 32 1 0 4.264356 5.609166 0.403786 33 1 0 5.980236 8.834825 2.399906 34 1 0 0.846362 6.508841 4.649413 35 1 0 -0.458765 10.489138 4.744726 36 1 0 3.720699 8.340016 6.705879 37 1 0 0.459374 4.694679 9.327254 38 1 0 0.277571 5.404647 11.490595 39 1 0 -0.383045 6.371213 13.650048 40 1 0 0.876405 10.255197 12.304029 41 1 0 1.529309 9.276664 10.121829 42 1 0 5.323217 8.167808 4.797220 43 1 0 5.598902 6.417476 4.951387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186894 0.000000 3 F 5.976223 5.282534 0.000000 4 O 2.854097 4.945977 4.232362 0.000000 5 H 3.744411 5.132339 4.330618 0.977809 0.000000 6 N 7.610292 7.063200 4.029588 4.811316 4.098186 7 N 5.594304 6.051185 4.021115 2.741114 1.921185 8 N 5.649280 6.220509 2.980231 2.945629 2.502401 9 N 2.566571 5.585488 5.343833 4.209703 5.164950 10 N 9.358096 11.606400 12.257038 11.762685 12.730272 11 C 6.846088 6.571213 4.474839 4.009960 3.148696 12 C 6.916766 6.823833 3.006793 4.244660 3.749788 13 C 4.691883 6.152578 2.793242 2.416558 2.486746 14 C 3.363178 4.919028 2.995005 1.377024 1.906902 15 C 3.710364 3.695953 2.425912 2.486927 2.940160 16 C 3.594099 2.338214 3.601277 2.814988 3.169640 17 C 4.681129 1.341161 3.988828 4.145155 4.401933 18 C 5.583325 2.407081 3.564180 5.056471 5.353081 19 C 5.787595 3.575696 2.343608 4.861804 5.129465 20 C 5.116856 4.062777 1.351119 3.806196 4.069386 21 C 2.869497 4.858671 3.274263 2.401521 3.209158 22 C 1.742964 4.996464 4.690435 2.912735 3.870940 23 C 1.715139 5.974087 7.076098 4.522461 5.441036 24 C 2.543879 6.103749 6.663487 4.951393 5.917079 25 C 3.990660 7.098295 7.705515 6.407429 7.375278 26 C 4.709115 8.059107 9.050647 7.373492 8.331936 27 C 6.084175 9.113404 10.087310 8.707560 9.671481 28 C 6.769670 9.319649 9.961067 9.179272 10.147452 29 C 6.299602 8.512462 8.761838 8.431275 9.386573 30 C 4.982639 7.374509 7.552771 7.046338 8.000677 31 C 8.201105 10.566997 11.214914 10.607691 11.575568 32 H 7.357313 6.851199 5.439708 4.589390 3.644415 33 H 7.422558 7.292130 2.745967 4.936087 4.594105 34 H 3.026960 2.593214 4.474843 2.434873 2.788851 35 H 6.186125 2.682910 4.493113 6.019481 6.368927 36 H 3.735969 5.600762 3.074774 3.328689 4.060502 37 H 2.447358 6.567928 8.110736 5.294507 6.158325 38 H 4.436750 8.158573 9.399844 7.228362 8.158722 39 H 6.782928 9.924741 11.107571 9.500474 10.454161 40 H 7.123286 8.925338 8.891471 9.047896 9.983072 41 H 4.915621 6.880254 6.616046 6.597014 7.520512 42 H 5.281414 6.500103 2.262424 3.352329 3.520837 43 H 4.705986 6.982963 3.837472 2.603225 2.706320 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193105 6.625936 6.152854 0.000000 10 N 15.693240 14.242255 13.681131 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821931 15.424072 12 C 1.321297 2.200134 1.341604 7.202012 14.610201 13 C 3.610174 2.432207 1.452574 4.906298 12.358936 14 C 4.482948 2.876430 2.439957 3.780531 11.382289 15 C 4.941099 3.756647 3.294873 3.593192 10.951858 16 C 5.568371 4.251305 4.219069 4.002783 11.078235 17 C 6.191402 5.232398 5.174116 4.760130 11.242300 18 C 6.484471 5.913642 5.553502 4.992476 11.045443 19 C 5.723419 5.400825 4.775237 4.964865 11.291835 20 C 4.792403 4.295024 3.551295 4.490831 11.405494 21 C 5.790025 4.342191 3.767400 2.407426 9.951371 22 C 7.091819 5.398527 5.049790 1.301108 8.877114 23 C 9.195611 7.255019 7.183385 2.306094 7.771035 24 C 9.308322 7.569653 7.258449 1.376635 6.866956 25 C 10.636905 8.983218 8.586844 2.458322 5.391330 26 C 11.812976 10.040191 9.744038 3.736337 4.832209 27 C 13.047814 11.342782 10.980693 4.875520 3.509434 28 C 13.225630 11.695232 11.193600 5.074033 2.595330 29 C 12.193924 10.809537 10.208901 4.227092 3.511473 30 C 10.866861 9.436268 8.869489 2.843551 4.834429 31 C 14.585140 13.101858 12.564238 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575389 16.179219 33 H 2.148496 3.228266 2.129973 7.348367 14.530860 34 H 5.852497 4.212306 4.460746 4.126793 11.210380 35 H 7.532176 6.996757 6.633731 5.386085 10.714023 36 H 6.045077 4.890408 4.045901 2.564175 9.715904 37 H 10.054735 8.032462 8.076551 3.348605 7.733899 38 H 11.852894 9.950630 9.785854 4.090258 5.633898 39 H 13.957025 12.179298 11.879611 5.838732 3.489487 40 H 12.512885 11.286689 10.589098 4.860448 3.493012 41 H 10.091029 8.812222 8.149548 2.474326 5.652045 42 H 3.932233 3.306802 2.067198 4.960434 12.152056 43 H 4.154949 2.790071 2.084566 5.113604 12.451401 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060817 3.615600 1.517732 0.000000 15 C 4.681856 4.131584 2.686965 1.564594 0.000000 16 C 5.077806 5.052517 3.896769 2.591145 1.482953 17 C 5.836133 5.771496 4.998266 3.828769 2.454961 18 C 6.425283 5.926063 5.313558 4.369466 2.813820 19 C 5.884795 5.003786 4.510202 3.881146 2.424730 20 C 4.918015 3.924891 3.181535 2.682993 1.472790 21 C 5.489369 4.801845 2.599157 1.471908 1.581489 22 C 6.617941 6.182811 3.884370 2.622852 2.681231 23 C 8.507583 8.410320 6.087605 4.796176 4.887158 24 C 8.803450 8.386699 6.042100 4.837583 4.724329 25 C 10.204022 9.658346 7.322130 6.191090 5.954637 26 C 11.289095 10.874198 8.488285 7.335766 7.193655 27 C 12.581454 12.067347 9.695439 8.585974 8.361965 28 C 12.893216 12.179302 9.887166 8.853071 8.485717 29 C 11.962901 11.113519 8.911881 7.937471 7.471519 30 C 10.598374 9.810199 7.585624 6.568567 6.140784 31 C 14.290369 13.516416 11.247599 10.248094 9.841683 32 H 1.080138 3.134247 4.462508 4.878384 5.454761 33 H 3.148375 1.079562 2.878858 4.062267 4.430165 34 H 5.124395 5.452079 4.160404 2.760529 2.221777 35 H 7.493522 6.979372 6.341506 5.358495 3.797324 36 H 5.965620 4.905604 2.759030 2.181997 2.211434 37 H 9.279679 9.333736 7.032238 5.738104 5.863478 38 H 11.218058 10.984454 8.576479 7.390479 7.388055 39 H 13.433164 13.002945 10.602673 9.479149 9.311337 40 H 12.390455 11.395975 9.304442 8.417432 7.853859 41 H 9.922478 9.004655 6.886819 5.943946 5.411291 42 H 4.143975 2.666197 1.086726 2.175073 2.895060 43 H 3.901602 3.177458 1.093324 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640448 3.725283 4.037630 3.619203 2.644905 22 C 3.104461 4.126682 4.620541 4.559294 3.864349 23 C 4.749754 5.577266 6.283841 6.593601 6.128678 24 C 4.828616 5.531298 5.926196 6.116899 5.737511 25 C 6.068905 6.585905 6.784536 7.001875 6.783418 26 C 7.182654 7.699648 8.008492 8.321950 8.109916 27 C 8.373301 8.778754 8.951081 9.268167 9.157094 28 C 8.609055 8.897373 8.840934 9.080510 9.074397 29 C 7.713268 7.962088 7.756820 7.894302 7.917210 30 C 6.403874 6.757175 6.652811 6.765762 6.685289 31 C 9.967016 10.179478 10.037242 10.281476 10.348277 32 H 5.613264 6.302847 7.021088 6.631301 5.766141 33 H 5.521180 6.145580 6.051211 4.955984 3.929540 34 H 1.082010 2.111355 3.399436 3.843460 3.429401 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377470 4.349921 3.676557 2.713127 37 H 5.576315 6.348214 7.142800 7.558699 7.137744 38 H 7.278285 7.885848 8.377504 8.742639 8.450986 39 H 9.257469 9.672596 9.916353 10.283681 10.164981 40 H 8.175794 8.322903 7.931056 7.993940 8.109385 41 H 5.812471 6.128315 5.869778 5.857791 5.795266 42 H 4.299121 5.240869 5.257939 4.248732 2.947537 43 H 4.684614 5.885938 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032154 2.508934 1.400089 27 C 7.277183 5.973751 4.413338 3.780067 2.421860 28 C 7.448058 6.309129 5.212714 4.271647 2.796002 29 C 6.485981 5.518661 4.950503 3.764364 2.421356 30 C 5.126644 4.133744 3.767913 2.485200 1.399609 31 C 8.826252 7.727455 6.624512 5.707398 4.231768 32 H 6.316482 7.332821 9.050963 9.468569 10.898729 33 H 5.016049 6.466418 8.799974 8.614029 9.790199 34 H 2.971212 3.096393 4.332391 4.714754 6.047626 35 H 4.850393 5.234659 6.645125 6.196275 6.860739 36 H 1.085227 2.126333 4.476436 3.904943 4.939080 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288680 4.841544 2.741225 2.737984 2.161548 39 H 8.219743 6.866713 5.076362 4.654756 3.404988 40 H 6.946438 6.154464 5.889950 4.632262 3.404487 41 H 4.473648 3.736781 4.030950 2.675085 2.145756 42 H 2.759264 4.155368 6.491049 6.216739 7.364353 43 H 3.070922 4.102888 6.084187 6.130023 7.410162 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925191 13.244530 13.626108 12.746482 11.371694 33 H 11.060852 12.184975 12.180625 11.044747 9.796984 34 H 7.017623 8.281351 8.690370 7.937572 6.609352 35 H 8.038215 8.858705 8.655779 7.581716 6.610500 36 H 6.244451 7.311356 7.309761 6.235526 4.948752 37 H 2.926239 4.256596 5.285913 5.303286 4.303236 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609021 9.726995 9.768401 8.695791 7.430424 43 H 8.481478 9.702588 9.978556 9.090943 7.778186 31 32 33 34 35 31 C 0.000000 32 H 15.036660 0.000000 33 H 13.469526 4.163366 0.000000 34 H 10.079690 5.524260 6.068537 0.000000 35 H 9.762635 8.060134 7.049515 4.189893 0.000000 36 H 8.627188 6.889810 4.887919 3.980461 5.092422 37 H 6.626447 9.743842 9.777980 5.032210 7.444346 38 H 4.584407 11.783616 11.266194 6.953023 8.479444 39 H 2.673774 14.058538 13.157752 9.085252 9.811615 40 H 2.675435 13.216641 11.232018 8.522279 7.679874 41 H 4.599264 10.741107 8.923793 6.170462 5.859673 42 H 11.075177 5.193274 2.573655 4.776636 6.230782 43 H 11.339725 4.807812 3.535399 4.763000 7.301812 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585213 2.284108 0.000000 39 H 8.302914 4.712428 2.456400 0.000000 40 H 6.564847 6.320955 4.954605 4.299223 0.000000 41 H 4.165119 4.771865 4.293353 4.954500 2.479074 42 H 2.498139 7.499387 8.825807 10.684650 8.971261 43 H 3.209680 6.966419 8.491385 10.557108 9.544183 41 42 43 41 H 0.000000 42 H 6.631347 0.000000 43 H 7.174260 1.778603 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): 0.3240873 0.0641934 0.0618321 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 2862.2131956136 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 = 2862.1791034012 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000010 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3059. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2239 2156. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3059. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2226 213. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001270 -0.000000291 0.000000138 2 9 -0.000000275 -0.000001781 0.000000045 3 9 -0.000001207 0.000000733 -0.000000100 4 8 0.000000998 0.000000394 0.000000012 5 1 0.000001034 0.000000522 0.000000132 6 7 -0.000000017 0.000001459 -0.000000124 7 7 0.000000821 0.000001023 0.000000041 8 7 0.000000188 0.000001283 -0.000000051 9 7 -0.000000040 0.000000035 -0.000000027 10 7 -0.000000839 -0.000001041 -0.000000079 11 6 0.000000565 0.000000995 0.000000108 12 6 -0.000000205 0.000001457 0.000000046 13 6 0.000000231 0.000001342 -0.000000083 14 6 0.000000348 0.000000513 0.000000009 15 6 -0.000000229 0.000000150 -0.000000023 16 6 0.000000011 -0.000000676 0.000000005 17 6 -0.000000524 -0.000001209 -0.000000003 18 6 -0.000001221 -0.000001033 -0.000000094 19 6 -0.000001216 -0.000000302 -0.000000130 20 6 -0.000000927 0.000000177 -0.000000073 21 6 -0.000000058 0.000000486 -0.000000030 22 6 0.000000378 0.000000062 0.000000044 23 6 0.000001135 -0.000000475 0.000000084 24 6 0.000000464 -0.000000366 0.000000052 25 6 0.000000195 -0.000000466 0.000000024 26 6 0.000000698 -0.000000717 0.000000044 27 6 0.000000342 -0.000000891 0.000000040 28 6 -0.000000322 -0.000000819 -0.000000091 29 6 -0.000000763 -0.000000492 -0.000000065 30 6 -0.000000538 -0.000000441 -0.000000061 31 6 -0.000000638 -0.000000862 0.000000130 32 1 0.000000928 0.000000834 0.000000023 33 1 -0.000000704 0.000001794 -0.000000096 34 1 0.000000517 -0.000000747 0.000000067 35 1 -0.000001543 -0.000001399 -0.000000047 36 1 -0.000000395 0.000000824 -0.000000039 37 1 0.000001539 -0.000000792 0.000000140 38 1 0.000001184 -0.000000802 0.000000109 39 1 0.000000685 -0.000001047 0.000000090 40 1 -0.000001315 -0.000000446 -0.000000074 41 1 -0.000000805 -0.000000203 -0.000000053 42 1 -0.000000344 0.000001536 -0.000000040 43 1 0.000000593 0.000001679 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001794 RMS 0.000000703 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 0.000000059 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= -2.23D-11 DEPred=-1.78D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 4.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-6.20111082D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487811D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29372 R2 3.24114 -0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 -0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 -0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 0.00000 0.00000 -0.00000 -0.00000 2.80237 R24 2.78317 -0.00000 0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 -0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 0.00000 0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 -0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54469 R30 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 -0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 0.00000 0.00000 0.00000 0.00000 2.79109 R33 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 -0.00000 0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 -0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 -0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86620 -0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 -0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 -0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 -0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A11 2.12358 0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 -0.00000 0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90441 0.00000 0.00000 -0.00000 -0.00000 1.90440 A18 1.95828 0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A20 1.90840 -0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 -0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 0.00000 0.00000 0.00000 0.00000 2.01216 A23 2.00480 -0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11733 -0.00000 0.00000 -0.00000 -0.00000 2.11733 A25 2.10779 0.00000 0.00000 -0.00000 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-0.00000 3.13519 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D100 -0.01126 0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 -0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D104 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 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 0.000025 0.000004 NO Predicted change in Energy=-1.317285D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.676001 5.266842 7.282250 2 9 0 -1.112113 8.030624 3.892263 3 9 0 3.895927 9.709999 3.958762 4 8 0 3.114754 5.646230 4.846702 5 1 0 3.306546 5.419897 3.914984 6 7 0 5.274073 7.430747 0.934978 7 7 0 4.410498 6.014518 2.459419 8 7 0 4.980436 7.078951 3.073774 9 7 0 2.050526 7.512674 8.466841 10 7 0 -0.484202 9.387394 15.401889 11 6 0 4.610224 6.276182 1.179755 12 6 0 5.484022 7.909620 2.148414 13 6 0 4.949460 7.185146 4.522130 14 6 0 3.544687 6.939805 5.041681 15 6 0 2.434321 8.036710 4.932857 16 6 0 1.071794 7.565207 4.585937 17 6 0 0.122050 8.444066 4.215715 18 6 0 0.362451 9.864356 4.399335 19 6 0 1.650037 10.255209 4.347633 20 6 0 2.671535 9.404775 4.441698 21 6 0 3.085516 7.562552 6.293822 22 6 0 2.306330 6.890285 7.353253 23 6 0 1.026432 5.483197 8.854812 24 6 0 1.324896 6.728187 9.334692 25 6 0 0.937755 7.281965 10.646718 26 6 0 0.400381 6.469928 11.652736 27 6 0 0.030943 7.006655 12.875462 28 6 0 0.201097 8.375258 13.112417 29 6 0 0.743915 9.195429 12.117787 30 6 0 1.108013 8.648374 10.897402 31 6 0 -0.177944 8.935561 14.378835 32 1 0 4.264322 5.609171 0.403774 33 1 0 5.980215 8.834828 2.399886 34 1 0 0.846365 6.508848 4.649443 35 1 0 -0.458746 10.489149 4.744767 36 1 0 3.720727 8.340006 6.705880 37 1 0 0.459423 4.694659 9.327268 38 1 0 0.277567 5.404648 11.490592 39 1 0 -0.383077 6.371223 13.650032 40 1 0 0.876386 10.255202 12.304012 41 1 0 1.529317 9.276660 10.121823 42 1 0 5.323228 8.167798 4.797206 43 1 0 5.598909 6.417465 4.951364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186914 0.000000 3 F 5.976226 5.282536 0.000000 4 O 2.854092 4.945977 4.232361 0.000000 5 H 3.744407 5.132344 4.330619 0.977809 0.000000 6 N 7.610287 7.063198 4.029584 4.811314 4.098184 7 N 5.594300 6.051195 4.021118 2.741114 1.921185 8 N 5.649274 6.220511 2.980230 2.945629 2.502399 9 N 2.566571 5.585456 5.343829 4.209703 5.164950 10 N 9.358096 11.606317 12.257029 11.762686 12.730271 11 C 6.846085 6.571218 4.474841 4.009959 3.148694 12 C 6.916760 6.823830 3.006787 4.244657 3.749785 13 C 4.691874 6.152580 2.793242 2.416558 2.486744 14 C 3.363175 4.919028 2.995005 1.377024 1.906903 15 C 3.710373 3.695953 2.425911 2.486927 2.940163 16 C 3.594113 2.338214 3.601278 2.814988 3.169645 17 C 4.681149 1.341161 3.988829 4.145155 4.401938 18 C 5.583345 2.407080 3.564180 5.056471 5.353084 19 C 5.787612 3.575698 2.343607 4.861805 5.129469 20 C 5.116865 4.062777 1.351120 3.806196 4.069388 21 C 2.869496 4.858669 3.274263 2.401521 3.209159 22 C 1.742964 4.996457 4.690434 2.912734 3.870939 23 C 1.715139 5.974081 7.076097 4.522457 5.441032 24 C 2.543880 6.103719 6.663484 4.951392 5.917077 25 C 3.990660 7.098246 7.705509 6.407428 7.375277 26 C 4.709115 8.059054 9.050642 7.373493 8.331937 27 C 6.084175 9.113339 10.087304 8.707562 9.671481 28 C 6.769670 9.319577 9.961059 9.179272 10.147450 29 C 6.299603 8.512394 8.761829 8.431273 9.386571 30 C 4.982639 7.374452 7.552763 7.046336 8.000674 31 C 8.201106 10.566919 11.214905 10.607692 11.575567 32 H 7.357311 6.851208 5.439710 4.589389 3.644414 33 H 7.422550 7.292122 2.745956 4.936084 4.594102 34 H 3.026970 2.593214 4.474845 2.434874 2.788859 35 H 6.186150 2.682909 4.493112 6.019482 6.368931 36 H 3.735966 5.600759 3.074774 3.328689 4.060503 37 H 2.447357 6.567927 8.110737 5.294502 6.158320 38 H 4.436750 8.158526 9.399842 7.228365 8.158724 39 H 6.782928 9.924674 11.107565 9.500477 10.454162 40 H 7.123287 8.925267 8.891460 9.047894 9.983068 41 H 4.915622 6.880202 6.616037 6.597010 7.520507 42 H 5.281407 6.500104 2.262424 3.352329 3.520836 43 H 4.705972 6.982964 3.837471 2.603225 2.706317 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193102 6.625938 6.152857 0.000000 10 N 15.693238 14.242258 13.681140 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821930 15.424069 12 C 1.321297 2.200134 1.341604 7.202012 14.610206 13 C 3.610174 2.432207 1.452574 4.906305 12.358953 14 C 4.482946 2.876432 2.439957 3.780532 11.382292 15 C 4.941095 3.756652 3.294874 3.593182 10.951838 16 C 5.568369 4.251313 4.219071 4.002761 11.078191 17 C 6.191397 5.232406 5.174117 4.760103 11.242238 18 C 6.484463 5.913646 5.553501 4.992455 11.045384 19 C 5.723411 5.400829 4.775236 4.964853 11.291796 20 C 4.792398 4.295028 3.551295 4.490821 11.405471 21 C 5.790023 4.342193 3.767400 2.407426 9.951372 22 C 7.091816 5.398528 5.049790 1.301108 8.877115 23 C 9.195606 7.255016 7.183382 2.306093 7.771035 24 C 9.308318 7.569653 7.258450 1.376635 6.866957 25 C 10.636902 8.983219 8.586848 2.458322 5.391331 26 C 11.812975 10.040195 9.744044 3.736339 4.832209 27 C 13.047813 11.342786 10.980700 4.875522 3.509434 28 C 13.225627 11.695235 11.193607 5.074033 2.595330 29 C 12.193919 10.809538 10.208906 4.227092 3.511474 30 C 10.866856 9.436269 8.869492 2.843550 4.834429 31 C 14.585138 13.101862 12.564246 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575387 16.179212 33 H 2.148496 3.228266 2.129973 7.348366 14.530867 34 H 5.852499 4.212317 4.460750 4.126766 11.210332 35 H 7.532167 6.996762 6.633730 5.386064 10.713952 36 H 6.045076 4.890410 4.045901 2.564182 9.715916 37 H 10.054729 8.032458 8.076546 3.348605 7.733900 38 H 11.852895 9.950635 9.785861 4.090260 5.633898 39 H 13.957025 12.179303 11.879620 5.838733 3.489487 40 H 12.512879 11.286690 10.589102 4.860447 3.493012 41 H 10.091022 8.812220 8.149549 2.474323 5.652045 42 H 3.932234 3.306802 2.067198 4.960442 12.152077 43 H 4.154950 2.790068 2.084566 5.113617 12.451434 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480340 2.538729 0.000000 14 C 4.060817 3.615598 1.517732 0.000000 15 C 4.681857 4.131580 2.686965 1.564595 0.000000 16 C 5.077809 5.052514 3.896770 2.591145 1.482953 17 C 5.836136 5.771491 4.998266 3.828769 2.454960 18 C 6.425283 5.926055 5.313558 4.369466 2.813819 19 C 5.884795 5.003777 4.510203 3.881147 2.424732 20 C 4.918016 3.924885 3.181535 2.682993 1.472789 21 C 5.489369 4.801843 2.599157 1.471908 1.581489 22 C 6.617940 6.182808 3.884370 2.622851 2.681229 23 C 8.507578 8.410315 6.087603 4.796174 4.887158 24 C 8.803448 8.386698 6.042105 4.837583 4.724321 25 C 10.204019 9.658346 7.322139 6.191091 5.954624 26 C 11.289094 10.874201 8.488297 7.335768 7.193642 27 C 12.581453 12.067351 9.695453 8.585977 8.361950 28 C 12.893213 12.179305 9.887181 8.853073 8.485700 29 C 11.962897 11.113519 8.911894 7.937471 7.471501 30 C 10.598370 9.810199 7.585634 6.568566 6.140767 31 C 14.290366 13.516420 11.247615 10.248096 9.841665 32 H 1.080138 3.134247 4.462507 4.878385 5.454764 33 H 3.148375 1.079562 2.878859 4.062263 4.430157 34 H 5.124402 5.452079 4.160406 2.760529 2.221777 35 H 7.493521 6.979363 6.341506 5.358496 3.797324 36 H 5.965621 4.905602 2.759030 2.181997 2.211434 37 H 9.279674 9.333730 7.032234 5.738101 5.863479 38 H 11.218059 10.984459 8.576492 7.390483 7.388046 39 H 13.433164 13.002951 10.602689 9.479153 9.311322 40 H 12.390449 11.395974 9.304454 8.417431 7.853839 41 H 9.922472 9.004651 6.886826 5.943943 5.411273 42 H 4.143976 2.666197 1.086726 2.175073 2.895060 43 H 3.901601 3.177460 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761750 2.373265 1.346594 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640447 3.725283 4.037631 3.619206 2.644906 22 C 3.104455 4.126677 4.620541 4.559297 3.864348 23 C 4.749749 5.577264 6.283844 6.593606 6.128679 24 C 4.828596 5.531275 5.926179 6.116891 5.737504 25 C 6.068876 6.585867 6.784505 7.001856 6.783405 26 C 7.182624 7.699609 8.008459 8.321930 8.109904 27 C 8.373265 8.778705 8.951038 9.268141 9.157078 28 C 8.609016 8.897319 8.840885 9.080478 9.074378 29 C 7.713229 7.962036 7.756770 7.894269 7.917190 30 C 6.403839 6.757130 6.652770 6.765736 6.685272 31 C 9.966974 10.179419 10.037186 10.281440 10.348255 32 H 5.613270 6.302852 7.021090 6.631303 5.766143 33 H 5.521173 6.145570 6.051197 4.955970 3.929529 34 H 1.082010 2.111355 3.399436 3.843462 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326616 36 H 3.480133 4.377469 4.349921 3.676560 2.713128 37 H 5.576313 6.348216 7.142807 7.558707 7.137747 38 H 7.278260 7.885815 8.377477 8.742624 8.450976 39 H 9.257433 9.672548 9.916309 10.283654 10.164965 40 H 8.175753 8.322847 7.931003 7.993904 8.109363 41 H 5.812438 6.128273 5.869739 5.857765 5.795248 42 H 4.299121 5.240870 5.257939 4.248733 2.947537 43 H 4.684615 5.885939 6.293352 5.539527 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423368 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862027 3.587941 2.540542 1.475791 0.000000 26 C 6.092761 4.721747 3.032154 2.508934 1.400089 27 C 7.277185 5.973752 4.413338 3.780067 2.421860 28 C 7.448060 6.309130 5.212714 4.271647 2.796002 29 C 6.485981 5.518661 4.950504 3.764364 2.421356 30 C 5.126643 4.133743 3.767914 2.485200 1.399609 31 C 8.826254 7.727456 6.624513 5.707399 4.231769 32 H 6.316483 7.332820 9.050958 9.468565 10.898724 33 H 5.016045 6.466415 8.799969 8.614027 9.790200 34 H 2.971208 3.096383 4.332380 4.714728 6.047592 35 H 4.850395 5.234660 6.645131 6.196258 6.860704 36 H 1.085227 2.126335 4.476437 3.904948 4.939087 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288684 4.841546 2.741223 2.737984 2.161548 39 H 8.219746 6.866714 5.076361 4.654756 3.404989 40 H 6.946438 6.154463 5.889951 4.632262 3.404487 41 H 4.473647 3.736779 4.030952 2.675084 2.145756 42 H 2.759264 4.155369 6.491048 6.216745 7.364364 43 H 3.070922 4.102890 6.084185 6.130033 7.410180 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925187 13.244526 13.626101 12.746475 11.371687 33 H 11.060855 12.184980 12.180629 11.044748 9.796984 34 H 7.017587 8.281311 8.690327 7.937530 6.609314 35 H 8.038176 8.858654 8.655720 7.581657 6.610453 36 H 6.244459 7.311366 7.309771 6.235535 4.948760 37 H 2.926237 4.256594 5.285914 5.303288 4.303238 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609035 9.727011 9.768419 8.695806 7.430436 43 H 8.481499 9.702614 9.978583 9.090967 7.778205 31 32 33 34 35 31 C 0.000000 32 H 15.036653 0.000000 33 H 13.469532 4.163366 0.000000 34 H 10.079644 5.524269 6.068534 0.000000 35 H 9.762568 8.060135 7.049501 4.189893 0.000000 36 H 8.627199 6.889811 4.887915 3.980457 5.092424 37 H 6.626448 9.743836 9.777973 5.032202 7.444358 38 H 4.584407 11.783615 11.266199 6.952993 8.479413 39 H 2.673774 14.058535 13.157759 9.085212 9.811564 40 H 2.675435 13.216633 11.232018 8.522236 7.679810 41 H 4.599265 10.741100 8.923790 6.170426 5.859629 42 H 11.075196 5.193274 2.573655 4.776636 6.230782 43 H 11.339755 4.807810 3.535403 4.763001 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585221 2.284102 0.000000 39 H 8.302925 4.712426 2.456400 0.000000 40 H 6.564856 6.320957 4.954605 4.299222 0.000000 41 H 4.165125 4.771868 4.293353 4.954500 2.479074 42 H 2.498140 7.499384 8.825820 10.684668 8.971276 43 H 3.209682 6.966414 8.491406 10.557136 9.544207 41 42 43 41 H 0.000000 42 H 6.631357 0.000000 43 H 7.174276 1.778603 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): 0.3240885 0.0641936 0.0618321 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 2862.2140057167 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 = 2862.1799134893 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000031 -0.000015 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 990 509. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2774 1246. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001078 -0.000000066 0.000000031 2 9 -0.000000242 -0.000001787 -0.000000048 3 9 -0.000001064 0.000000751 -0.000000050 4 8 0.000001005 0.000000349 0.000000153 5 1 0.000001054 0.000000522 -0.000000036 6 7 0.000000215 0.000001091 0.000000212 7 7 0.000000557 0.000000898 0.000000065 8 7 0.000000209 0.000001265 -0.000000030 9 7 0.000000263 -0.000000051 0.000000015 10 7 -0.000000780 -0.000001046 0.000000068 11 6 0.000000660 0.000001241 -0.000000190 12 6 -0.000000308 0.000001750 -0.000000304 13 6 0.000000187 0.000001305 0.000000092 14 6 0.000000452 0.000000686 0.000000088 15 6 -0.000000407 -0.000000051 0.000000163 16 6 0.000000026 -0.000000657 -0.000000042 17 6 -0.000000394 -0.000001107 -0.000000018 18 6 -0.000001238 -0.000000935 -0.000000071 19 6 -0.000001542 -0.000000622 -0.000000043 20 6 -0.000000849 0.000000289 -0.000000130 21 6 -0.000000035 0.000000601 -0.000000100 22 6 0.000000339 0.000000077 -0.000000021 23 6 0.000000909 -0.000000586 0.000000166 24 6 0.000000521 -0.000000372 0.000000032 25 6 0.000000170 -0.000000553 0.000000012 26 6 0.000000541 -0.000000774 0.000000199 27 6 0.000000436 -0.000000874 0.000000043 28 6 -0.000000337 -0.000000684 0.000000172 29 6 -0.000000784 -0.000000602 -0.000000028 30 6 -0.000000520 -0.000000184 0.000000042 31 6 -0.000000524 -0.000001018 -0.000000431 32 1 0.000000969 0.000000830 0.000000135 33 1 -0.000000697 0.000001744 -0.000000094 34 1 0.000000529 -0.000000731 0.000000062 35 1 -0.000001485 -0.000001445 -0.000000099 36 1 -0.000000395 0.000000715 -0.000000061 37 1 0.000001494 -0.000000754 0.000000116 38 1 0.000001185 -0.000000769 0.000000108 39 1 0.000000758 -0.000001053 0.000000037 40 1 -0.000001300 -0.000000485 -0.000000119 41 1 -0.000000883 -0.000000208 -0.000000039 42 1 -0.000000314 0.000001560 -0.000000081 43 1 0.000000540 0.000001739 0.000000024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001787 RMS 0.000000704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000433 RMS 0.000000108 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= 1.27D-11 DEPred=-1.32D-11 R=-9.67D-01 Trust test=-9.67D-01 RLast= 7.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-2.74994142D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 0.00000 -0.00000 -0.00000 2.55324 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 -0.00000 0.00000 -0.00000 -0.00000 2.95666 R22 2.78150 -0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80237 -0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 -0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 0.00000 0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 -0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 -0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54469 -0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 -0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 0.00000 0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 0.00000 0.00000 0.00000 0.00000 2.79109 R33 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 0.00000 0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 -0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 -0.00000 0.00000 0.00000 0.00000 2.64333 R44 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 0.00000 0.00000 0.00000 0.00000 1.55292 A2 1.86620 -0.00000 0.00000 -0.00000 -0.00000 1.86619 A3 1.79354 0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 -0.00000 0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 -0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12358 A12 1.92772 -0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 -0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90440 -0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 -0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 -0.00000 0.00000 0.00000 0.00000 1.97400 A22 2.01216 -0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 0.00000 0.00000 -0.00000 -0.00000 2.00480 A24 2.11733 0.00000 0.00000 -0.00000 -0.00000 2.11732 A25 2.10779 -0.00000 0.00000 0.00000 0.00000 2.10779 A26 2.03243 0.00000 0.00000 -0.00000 -0.00000 2.03243 A27 2.16533 -0.00000 0.00000 -0.00000 -0.00000 2.16532 A28 1.94476 -0.00000 0.00000 -0.00000 -0.00000 1.94476 A29 2.07638 0.00000 0.00000 0.00001 0.00001 2.07638 A30 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A31 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A32 2.08071 -0.00000 0.00000 0.00000 0.00000 2.08071 A33 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A34 2.11110 0.00000 0.00000 0.00000 0.00000 2.11110 A35 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 A36 2.07951 -0.00000 0.00000 -0.00000 -0.00000 2.07951 A37 2.02342 -0.00000 0.00000 -0.00000 -0.00000 2.02341 A38 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 A39 2.17382 0.00000 0.00000 0.00000 0.00000 2.17382 A40 2.14725 0.00000 0.00000 0.00001 0.00001 2.14726 A41 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 A42 2.12385 0.00000 0.00000 0.00000 0.00000 2.12386 A43 2.08623 -0.00000 0.00000 -0.00000 -0.00000 2.08623 A44 2.19223 0.00000 0.00000 0.00000 0.00000 2.19223 A45 2.03031 -0.00000 0.00000 -0.00000 -0.00000 2.03030 A46 2.13710 0.00000 0.00000 0.00001 0.00001 2.13711 A47 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A48 1.94176 -0.00000 0.00000 -0.00000 -0.00000 1.94175 A49 1.99250 -0.00000 0.00000 -0.00000 -0.00000 1.99250 A50 2.19631 0.00000 0.00000 0.00000 0.00000 2.19632 A51 2.09429 -0.00000 0.00000 -0.00000 -0.00000 2.09429 A52 1.93264 -0.00000 0.00000 -0.00000 -0.00000 1.93264 A53 2.10343 0.00000 0.00000 0.00000 0.00000 2.10343 A54 2.24705 0.00000 0.00000 0.00000 0.00000 2.24705 A55 1.99621 0.00000 0.00000 0.00000 0.00000 1.99622 A56 2.07704 -0.00000 0.00000 -0.00000 -0.00000 2.07704 A57 2.20988 0.00000 0.00000 -0.00000 -0.00000 2.20988 A58 2.11982 0.00000 0.00000 -0.00000 -0.00000 2.11982 A59 2.08709 -0.00000 0.00000 0.00000 0.00000 2.08709 A60 2.07627 0.00000 0.00000 0.00000 0.00000 2.07627 A61 2.10805 -0.00000 0.00000 -0.00000 -0.00000 2.10805 A62 2.10103 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.12066 D5 -0.84428 -0.00000 0.00000 -0.00002 -0.00002 -0.84430 D6 1.69929 -0.00000 0.00000 -0.00002 -0.00002 1.69927 D7 2.92279 0.00000 0.00000 -0.00003 -0.00003 2.92276 D8 -0.00841 -0.00000 0.00000 -0.00000 -0.00000 -0.00841 D9 3.13385 -0.00000 0.00000 -0.00000 -0.00000 3.13385 D10 0.00781 0.00000 0.00000 0.00000 0.00000 0.00782 D11 -3.12800 -0.00000 0.00000 0.00000 0.00000 -3.12800 D12 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D13 3.12076 0.00000 0.00000 0.00001 0.00001 3.12077 D14 0.00545 0.00000 0.00000 0.00000 0.00000 0.00545 D15 -3.13680 -0.00000 0.00000 -0.00000 -0.00000 -3.13680 D16 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D17 3.13099 0.00000 0.00000 -0.00000 -0.00000 3.13099 D18 -3.12315 -0.00000 0.00000 -0.00001 -0.00001 -3.12316 D19 0.01292 -0.00000 0.00000 -0.00001 -0.00001 0.01292 D20 -0.84890 0.00000 0.00000 0.00002 0.00002 -0.84888 D21 -2.99769 -0.00000 0.00000 0.00002 0.00002 -2.99767 D22 1.21137 0.00000 0.00000 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-2.58610 D41 2.45221 -0.00000 0.00000 -0.00001 -0.00001 2.45220 D42 -0.09573 0.00000 0.00000 -0.00000 -0.00000 -0.09573 D43 0.07595 0.00000 0.00000 0.00001 0.00001 0.07596 D44 2.66618 -0.00000 0.00000 -0.00000 -0.00000 2.66617 D45 -2.38828 0.00000 0.00000 0.00001 0.00001 -2.38827 D46 0.20195 -0.00000 0.00000 -0.00001 -0.00001 0.20195 D47 -2.91368 0.00000 0.00000 0.00000 0.00000 -2.91367 D48 0.24498 0.00000 0.00000 0.00000 0.00000 0.24498 D49 -0.29316 0.00000 0.00000 -0.00000 -0.00000 -0.29316 D50 2.86550 -0.00000 0.00000 -0.00001 -0.00001 2.86549 D51 2.25700 0.00000 0.00000 0.00000 0.00000 2.25700 D52 -0.86753 -0.00000 0.00000 -0.00000 -0.00000 -0.86753 D53 0.09158 -0.00000 0.00000 -0.00000 -0.00000 0.09158 D54 3.10549 -0.00000 0.00000 -0.00000 -0.00000 3.10549 D55 -2.48192 0.00000 0.00000 0.00001 0.00001 -2.48192 D56 0.53199 0.00000 0.00000 0.00001 0.00001 0.53200 D57 1.25762 -0.00000 0.00000 -0.00000 -0.00000 1.25761 D58 -2.01165 -0.00000 0.00000 -0.00000 -0.00000 -2.01166 D59 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-0.00000 -0.00717 D96 3.13519 0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 0.00000 -0.00000 -0.00000 -0.01127 D101 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14137 D111 -3.13890 -0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 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 0.000067 0.000004 NO Predicted change in Energy=-8.738158D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675875 5.266891 7.282213 2 9 0 -1.112106 8.030595 3.892118 3 9 0 3.895917 9.709998 3.958754 4 8 0 3.114743 5.646236 4.846714 5 1 0 3.306538 5.419905 3.914996 6 7 0 5.274159 7.430729 0.935023 7 7 0 4.410514 6.014527 2.459449 8 7 0 4.980453 7.078955 3.073813 9 7 0 2.050489 7.512688 8.466841 10 7 0 -0.484057 9.387342 15.401972 11 6 0 4.610282 6.276178 1.179789 12 6 0 5.484079 7.909609 2.148461 13 6 0 4.949447 7.185159 4.522168 14 6 0 3.544664 6.939815 5.041690 15 6 0 2.434294 8.036712 4.932829 16 6 0 1.071780 7.565198 4.585868 17 6 0 0.122042 8.444048 4.215610 18 6 0 0.362428 9.864341 4.399230 19 6 0 1.650013 10.255197 4.347563 20 6 0 2.671515 9.404773 4.441662 21 6 0 3.085458 7.562574 6.293814 22 6 0 2.306260 6.890311 7.353239 23 6 0 1.026329 5.483238 8.854786 24 6 0 1.324844 6.728208 9.334686 25 6 0 0.937743 7.281972 10.646729 26 6 0 0.400419 6.469918 11.652762 27 6 0 0.031020 7.006631 12.875506 28 6 0 0.201164 8.375235 13.112464 29 6 0 0.743933 9.195421 12.117821 30 6 0 1.107992 8.648382 10.897417 31 6 0 -0.177834 8.935523 14.378901 32 1 0 4.264391 5.609167 0.403804 33 1 0 5.980280 8.834810 2.399940 34 1 0 0.846356 6.508838 4.649371 35 1 0 -0.458782 10.489131 4.744638 36 1 0 3.720656 8.340032 6.705879 37 1 0 0.459297 4.694712 9.327235 38 1 0 0.277618 5.404638 11.490614 39 1 0 -0.382959 6.371187 13.650088 40 1 0 0.876396 10.255195 12.304048 41 1 0 1.529259 9.276679 10.121829 42 1 0 5.323204 8.167815 4.797244 43 1 0 5.598889 6.417485 4.951422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186873 0.000000 3 F 5.976218 5.282531 0.000000 4 O 2.854102 4.945976 4.232360 0.000000 5 H 3.744413 5.132314 4.330610 0.977809 0.000000 6 N 7.610300 7.063189 4.029587 4.811323 4.098193 7 N 5.594306 6.051149 4.021099 2.741112 1.921186 8 N 5.649287 6.220492 2.980223 2.945630 2.502404 9 N 2.566571 5.585547 5.343840 4.209703 5.164948 10 N 9.358093 11.606548 12.257060 11.762682 12.730270 11 C 6.846093 6.571182 4.474828 4.009963 3.148700 12 C 6.916776 6.823828 3.006796 4.244665 3.749794 13 C 4.691894 6.152573 2.793237 2.416558 2.486750 14 C 3.363182 4.919027 2.995004 1.377024 1.906901 15 C 3.710353 3.695954 2.425913 2.486927 2.940149 16 C 3.594082 2.338214 3.601276 2.814987 3.169620 17 C 4.681109 1.341161 3.988827 4.145154 4.401912 18 C 5.583304 2.407081 3.564181 5.056470 5.353063 19 C 5.787577 3.575694 2.343608 4.861801 5.129448 20 C 5.116845 4.062777 1.351119 3.806196 4.069375 21 C 2.869498 4.858676 3.274261 2.401521 3.209156 22 C 1.742964 4.996482 4.690434 2.912736 3.870938 23 C 1.715139 5.974112 7.076099 4.522464 5.441038 24 C 2.543879 6.103810 6.663493 4.951393 5.917078 25 C 3.990659 7.098387 7.705526 6.407428 7.375278 26 C 4.709114 8.059221 9.050657 7.373485 8.331931 27 C 6.084173 9.113534 10.087323 8.707555 9.671476 28 C 6.769668 9.319777 9.961085 9.179270 10.147450 29 C 6.299601 8.512573 8.761858 8.431278 9.386576 30 C 4.982637 7.374600 7.552788 7.046342 8.000680 31 C 8.201102 10.567137 11.214933 10.607689 11.575566 32 H 7.357315 6.851158 5.439693 4.589392 3.644417 33 H 7.422570 7.292140 2.745983 4.936093 4.594112 34 H 3.026945 2.593213 4.474841 2.434873 2.788831 35 H 6.186101 2.682913 4.493113 6.019479 6.368908 36 H 3.735973 5.600768 3.074772 3.328688 4.060501 37 H 2.447359 6.567947 8.110736 5.294512 6.158329 38 H 4.436748 8.158684 9.399848 7.228350 8.158712 39 H 6.782927 9.924881 11.107583 9.500466 10.454154 40 H 7.123284 8.925445 8.891495 9.047902 9.983077 41 H 4.915620 6.880322 6.616066 6.597023 7.520519 42 H 5.281424 6.500100 2.262420 3.352329 3.520840 43 H 4.706006 6.982959 3.837467 2.603224 2.706330 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193110 6.625931 6.152850 0.000000 10 N 15.693247 14.242247 13.681119 7.618024 0.000000 11 C 1.354116 1.321325 2.090168 7.821932 15.424076 12 C 1.321297 2.200134 1.341604 7.202014 14.610198 13 C 3.610174 2.432208 1.452575 4.906289 12.358912 14 C 4.482953 2.876425 2.439957 3.780529 11.382286 15 C 4.941104 3.756632 3.294870 3.593208 10.951891 16 C 5.568370 4.251280 4.219060 4.002821 11.078309 17 C 6.191396 5.232367 5.174103 4.760179 11.242414 18 C 6.484467 5.913613 5.553491 4.992523 11.045560 19 C 5.723416 5.400798 4.775226 4.964896 11.291917 20 C 4.792403 4.295003 3.551287 4.490849 11.405540 21 C 5.790029 4.342185 3.767400 2.407425 9.951370 22 C 7.091824 5.398524 5.049790 1.301108 8.877113 23 C 9.195620 7.255020 7.183388 2.306095 7.771032 24 C 9.308328 7.569649 7.258446 1.376635 6.866955 25 C 10.636911 8.983213 8.586838 2.458322 5.391329 26 C 11.812977 10.040181 9.744024 3.736334 4.832208 27 C 13.047816 11.342772 10.980678 4.875518 3.509433 28 C 13.225636 11.695225 11.193590 5.074032 2.595329 29 C 12.193935 10.809535 10.208898 4.227095 3.511473 30 C 10.866873 9.436268 8.869490 2.843555 4.834428 31 C 14.585147 13.101851 12.564227 6.476291 1.159563 32 H 2.149398 2.100321 3.130810 8.575391 16.179228 33 H 2.148496 3.228266 2.129973 7.348370 14.530856 34 H 5.852496 4.212282 4.460737 4.126831 11.210451 35 H 7.532172 6.996728 6.633719 5.386135 10.714165 36 H 6.045080 4.890404 4.045900 2.564165 9.715889 37 H 10.054746 8.032466 8.076556 3.348606 7.733894 38 H 11.852889 9.950615 9.785833 4.090251 5.633897 39 H 13.957023 12.179285 11.879592 5.838728 3.489486 40 H 12.512900 11.286691 10.589100 4.860453 3.493012 41 H 10.091046 8.812226 8.149556 2.474334 5.652044 42 H 3.932232 3.306801 2.067198 4.960423 12.152028 43 H 4.154946 2.790079 2.084568 5.113588 12.451357 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480342 2.538729 0.000000 14 C 4.060817 3.615605 1.517732 0.000000 15 C 4.681849 4.131591 2.686965 1.564595 0.000000 16 C 5.077789 5.052519 3.896766 2.591145 1.482953 17 C 5.836108 5.771496 4.998261 3.828769 2.454961 18 C 6.425261 5.926065 5.313556 4.369466 2.813820 19 C 5.884774 5.003788 4.510198 3.881143 2.424728 20 C 4.918001 3.924895 3.181531 2.682992 1.472790 21 C 5.489367 4.801850 2.599158 1.471908 1.581487 22 C 6.617942 6.182816 3.884370 2.622852 2.681233 23 C 8.507588 8.410327 6.087607 4.796179 4.887161 24 C 8.803453 8.386702 6.042092 4.837582 4.724342 25 C 10.204025 9.658347 7.322116 6.191089 5.954658 26 C 11.289094 10.874191 8.488262 7.335758 7.193677 27 C 12.581454 12.067340 9.695413 8.585967 8.361992 28 C 12.893219 12.179300 9.887146 8.853068 8.485747 29 C 11.962908 11.113524 8.911870 7.937473 7.471548 30 C 10.598381 9.810207 7.585618 6.568570 6.140809 31 C 14.290372 13.516413 11.247576 10.248090 9.841715 32 H 1.080138 3.134247 4.462508 4.878383 5.454750 33 H 3.148374 1.079562 2.878857 4.062274 4.430181 34 H 5.124379 5.452080 4.160402 2.760530 2.221778 35 H 7.493499 6.979374 6.341503 5.358495 3.797323 36 H 5.965618 4.905607 2.759031 2.181996 2.211434 37 H 9.279687 9.333745 7.032243 5.738107 5.863479 38 H 11.218051 10.984441 8.576449 7.390466 7.388072 39 H 13.433162 13.002934 10.602642 9.479139 9.311363 40 H 12.390465 11.395985 9.304436 8.417437 7.853890 41 H 9.922489 9.004669 6.886824 5.943955 5.411314 42 H 4.143975 2.666196 1.086726 2.175073 2.895060 43 H 3.901606 3.177453 1.093324 2.121513 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761745 2.373261 1.346593 0.000000 20 C 2.442127 2.733845 2.354758 1.332494 0.000000 21 C 2.640451 3.725287 4.037632 3.619201 2.644904 22 C 3.104473 4.126696 4.620553 4.559299 3.864352 23 C 4.749767 5.577284 6.283853 6.593606 6.128682 24 C 4.828651 5.531346 5.926239 6.116926 5.737527 25 C 6.068956 6.585977 6.784605 7.001921 6.783445 26 C 7.182712 7.699735 8.008575 8.322004 8.109946 27 C 8.373367 8.778852 8.951178 9.268232 9.157130 28 C 8.609121 8.897472 8.841035 9.080579 9.074437 29 C 7.713327 7.962176 7.756909 7.894366 7.917248 30 C 6.403925 6.757248 6.652884 6.765814 6.685321 31 C 9.967087 10.179586 10.037351 10.281552 10.348319 32 H 5.613242 6.302815 7.021058 6.631275 5.766124 33 H 5.521192 6.145592 6.051228 4.956001 3.929556 34 H 1.082010 2.111354 3.399435 3.843457 3.429401 35 H 3.304120 2.190797 1.088143 2.158567 3.326618 36 H 3.480138 4.377475 4.349925 3.676558 2.713126 37 H 5.576324 6.348226 7.142806 7.558699 7.137746 38 H 7.278340 7.885931 8.377581 8.742687 8.451009 39 H 9.257538 9.672702 9.916456 10.283748 10.165017 40 H 8.175853 8.322989 7.931146 7.994007 8.109426 41 H 5.812514 6.128373 5.869836 5.857834 5.795296 42 H 4.299120 5.240867 5.257938 4.248730 2.947534 43 H 4.684612 5.885936 6.293351 5.539522 4.213463 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888731 2.423370 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540541 1.475791 0.000000 26 C 6.092754 4.721743 3.032156 2.508934 1.400089 27 C 7.277179 5.973749 4.413338 3.780066 2.421859 28 C 7.448058 6.309129 5.212711 4.271646 2.796001 29 C 6.485984 5.518663 4.950499 3.764364 2.421355 30 C 5.126648 4.133747 3.767910 2.485200 1.399609 31 C 8.826251 7.727454 6.624509 5.707397 4.231767 32 H 6.316478 7.332820 9.050967 9.468572 10.898733 33 H 5.016058 6.466426 8.799983 8.614033 9.790200 34 H 2.971217 3.096408 4.332409 4.714791 6.047677 35 H 4.850393 5.234669 6.645136 6.196322 6.860819 36 H 1.085227 2.126331 4.476435 3.904936 4.939069 37 H 4.931835 3.482612 1.080049 2.210053 2.943449 38 H 6.288671 4.841538 2.741229 2.737982 2.161548 39 H 8.219738 6.866709 5.076363 4.654755 3.404988 40 H 6.946444 6.154468 5.889946 4.632262 3.404486 41 H 4.473658 3.736787 4.030947 2.675085 2.145756 42 H 2.759266 4.155368 6.491051 6.216731 7.364338 43 H 3.070925 4.102889 6.084191 6.130010 7.410138 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411827 2.787122 2.409020 1.386065 0.000000 31 C 3.720943 2.454474 1.435766 2.455542 3.722436 32 H 11.925193 13.244534 13.626114 12.746491 11.371702 33 H 11.060844 12.184966 12.180622 11.044753 9.796993 34 H 7.017682 8.281417 8.690435 7.937630 6.609402 35 H 8.038312 8.858821 8.655899 7.581822 6.610585 36 H 6.244434 7.311338 7.309747 6.235518 4.948746 37 H 2.926243 4.256597 5.285910 5.303279 4.303230 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405001 3.871143 40 H 3.870278 3.405054 2.154931 1.084134 2.148045 41 H 3.390567 3.870475 3.394162 2.146468 1.083403 42 H 8.608995 9.726966 9.768378 8.695777 7.430416 43 H 8.481439 9.702544 9.978519 9.090919 7.778170 31 32 33 34 35 31 C 0.000000 32 H 15.036667 0.000000 33 H 13.469522 4.163365 0.000000 34 H 10.079758 5.524238 6.068547 0.000000 35 H 9.762769 8.060103 7.049532 4.189892 0.000000 36 H 8.627172 6.889806 4.887925 3.980465 5.092425 37 H 6.626443 9.743849 9.777990 5.032224 7.444350 38 H 4.584407 11.783614 11.266179 6.953081 8.479537 39 H 2.673774 14.058541 13.157738 9.085322 9.811740 40 H 2.675434 13.216653 11.232030 8.522335 7.679981 41 H 4.599263 10.741118 8.923811 6.170502 5.859737 42 H 11.075150 5.193273 2.573654 4.776635 6.230781 43 H 11.339683 4.807816 3.535389 4.762999 7.301811 36 37 38 39 40 36 H 0.000000 37 H 5.549444 0.000000 38 H 6.585191 2.284122 0.000000 39 H 8.302894 4.712432 2.456401 0.000000 40 H 6.564843 6.320946 4.954606 4.299223 0.000000 41 H 4.165122 4.771857 4.293353 4.954501 2.479074 42 H 2.498141 7.499390 8.825775 10.684616 8.971253 43 H 3.209683 6.966426 8.491338 10.557056 9.544165 41 42 43 41 H 0.000000 42 H 6.631350 0.000000 43 H 7.174259 1.778603 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): 0.3240858 0.0641931 0.0618320 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 2862.2119785967 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 = 2862.1778863998 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000090 0.000048 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1219 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1800 1307. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001156 -0.000000500 0.000000108 2 9 -0.000000399 -0.000001863 0.000000038 3 9 -0.000001143 0.000000968 -0.000000176 4 8 0.000000924 0.000000634 -0.000000053 5 1 0.000001185 0.000000276 0.000000245 6 7 -0.000000366 0.000001816 -0.000000342 7 7 0.000000929 0.000001021 -0.000000198 8 7 0.000000206 0.000001661 0.000000272 9 7 -0.000000055 -0.000000143 0.000000035 10 7 -0.000000820 -0.000001005 -0.000000151 11 6 0.000000658 0.000000635 0.000000389 12 6 0.000000105 0.000000977 0.000000177 13 6 0.000000034 0.000001386 -0.000000121 14 6 -0.000000034 0.000000568 -0.000000166 15 6 0.000000030 0.000000230 -0.000000470 16 6 -0.000000270 -0.000000494 0.000000113 17 6 -0.000000304 -0.000001226 0.000000124 18 6 -0.000001097 -0.000001293 -0.000000084 19 6 -0.000001229 0.000000360 -0.000000248 20 6 -0.000001247 -0.000000270 0.000000187 21 6 0.000000042 0.000000101 0.000000325 22 6 0.000000489 0.000000210 0.000000122 23 6 0.000001448 -0.000000265 -0.000000221 24 6 0.000000387 -0.000000188 0.000000125 25 6 0.000000267 -0.000000274 0.000000055 26 6 0.000000792 -0.000000583 -0.000000272 27 6 0.000000338 -0.000000553 0.000000210 28 6 -0.000000286 -0.000000927 -0.000000303 29 6 -0.000000834 -0.000000526 0.000000131 30 6 -0.000000511 -0.000000923 -0.000000189 31 6 -0.000000752 -0.000000873 0.000000518 32 1 0.000000890 0.000000824 -0.000000127 33 1 -0.000000666 0.000001885 -0.000000040 34 1 0.000000533 -0.000000849 0.000000023 35 1 -0.000001548 -0.000001367 -0.000000102 36 1 -0.000000403 0.000000968 -0.000000041 37 1 0.000001451 -0.000000875 0.000000162 38 1 0.000001143 -0.000000902 0.000000080 39 1 0.000000638 -0.000001058 0.000000152 40 1 -0.000001314 -0.000000422 -0.000000035 41 1 -0.000000765 -0.000000176 -0.000000179 42 1 -0.000000320 0.000001535 0.000000004 43 1 0.000000715 0.000001501 -0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001885 RMS 0.000000729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000446 RMS 0.000000117 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= 2.18D-11 DEPred=-8.74D-11 R=-2.50D-01 Trust test=-2.50D-01 RLast= 2.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21264 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.71572845D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62162 0.37838 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29372 R2 3.24114 -0.00000 -0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55324 0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 -0.00000 -0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 -0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 -0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 0.00000 -0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 0.00000 -0.00000 -0.00000 -0.00000 2.80238 R24 2.78317 0.00000 -0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 -0.00000 -0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 0.00000 -0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54469 R30 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 -0.00000 -0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 -0.00000 0.00000 -0.00000 0.00000 2.78884 R37 2.64578 -0.00000 -0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 -0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 -0.00000 -0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 0.00000 -0.00000 0.00000 -0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55292 -0.00000 -0.00000 -0.00000 -0.00000 1.55291 A2 1.86619 0.00000 0.00000 0.00000 0.00000 1.86619 A3 1.79354 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 0.00907 D92 -3.11945 -0.00000 -0.00000 -0.00000 -0.00000 -3.11946 D93 3.13372 -0.00000 -0.00000 -0.00000 -0.00000 3.13372 D94 -0.00710 -0.00000 -0.00000 -0.00000 -0.00000 -0.00710 D95 -0.00717 -0.00000 0.00000 0.00000 0.00000 -0.00717 D96 3.13519 0.00000 0.00000 0.00000 0.00000 3.13519 D97 -0.00477 -0.00000 -0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 -0.00000 -0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D100 -0.01127 0.00000 0.00000 -0.00000 0.00000 -0.01126 D101 -0.00155 -0.00000 -0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 -0.00000 -0.00000 -0.00000 -3.13956 D103 3.13370 0.00000 0.00000 0.00000 0.00000 3.13370 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 0.00000 0.00000 -0.00000 0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D108 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D109 0.00100 -0.00000 -0.00000 0.00000 -0.00000 0.00100 D110 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00191 -0.00000 -0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.237814D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675921 5.266873 7.282226 2 9 0 -1.112109 8.030603 3.892172 3 9 0 3.895920 9.710000 3.958760 4 8 0 3.114747 5.646234 4.846710 5 1 0 3.306543 5.419900 3.914992 6 7 0 5.274125 7.430737 0.935006 7 7 0 4.410509 6.014523 2.459438 8 7 0 4.980447 7.078954 3.073799 9 7 0 2.050505 7.512682 8.466841 10 7 0 -0.484110 9.387362 15.401941 11 6 0 4.610260 6.276180 1.179777 12 6 0 5.484056 7.909614 2.148444 13 6 0 4.949452 7.185154 4.522154 14 6 0 3.544673 6.939811 5.041687 15 6 0 2.434304 8.036711 4.932839 16 6 0 1.071785 7.565200 4.585894 17 6 0 0.122045 8.444053 4.215649 18 6 0 0.362436 9.864345 4.399268 19 6 0 1.650021 10.255202 4.347589 20 6 0 2.671521 9.404774 4.441676 21 6 0 3.085480 7.562565 6.293817 22 6 0 2.306287 6.890301 7.353244 23 6 0 1.026366 5.483224 8.854795 24 6 0 1.324863 6.728201 9.334689 25 6 0 0.937748 7.281969 10.646725 26 6 0 0.400403 6.469922 11.652751 27 6 0 0.030990 7.006640 12.875489 28 6 0 0.201139 8.375243 13.112447 29 6 0 0.743929 9.195424 12.117809 30 6 0 1.108002 8.648379 10.897412 31 6 0 -0.177874 8.935538 14.378877 32 1 0 4.264365 5.609169 0.403793 33 1 0 5.980253 8.834819 2.399920 34 1 0 0.846360 6.508840 4.649398 35 1 0 -0.458770 10.489136 4.744683 36 1 0 3.720683 8.340023 6.705879 37 1 0 0.459341 4.694693 9.327246 38 1 0 0.277595 5.404642 11.490605 39 1 0 -0.383006 6.371201 13.650066 40 1 0 0.876396 10.255197 12.304036 41 1 0 1.529285 9.276671 10.121828 42 1 0 5.323214 8.167808 4.797230 43 1 0 5.598897 6.417477 4.951400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186886 0.000000 3 F 5.976220 5.282534 0.000000 4 O 2.854098 4.945976 4.232361 0.000000 5 H 3.744411 5.132327 4.330616 0.977809 0.000000 6 N 7.610295 7.063190 4.029587 4.811319 4.098190 7 N 5.594304 6.051167 4.021108 2.741114 1.921186 8 N 5.649282 6.220499 2.980227 2.945630 2.502403 9 N 2.566571 5.585514 5.343834 4.209703 5.164949 10 N 9.358095 11.606462 12.257046 11.762684 12.730271 11 C 6.846089 6.571195 4.474834 4.009962 3.148698 12 C 6.916769 6.823827 3.006793 4.244662 3.749791 13 C 4.691887 6.152575 2.793240 2.416558 2.486748 14 C 3.363179 4.919027 2.995004 1.377024 1.906902 15 C 3.710359 3.695953 2.425912 2.486927 2.940155 16 C 3.594092 2.338214 3.601277 2.814987 3.169631 17 C 4.681122 1.341161 3.988828 4.145154 4.401923 18 C 5.583318 2.407081 3.564180 5.056470 5.353072 19 C 5.787589 3.575696 2.343607 4.861803 5.129458 20 C 5.116852 4.062777 1.351119 3.806196 4.069382 21 C 2.869497 4.858674 3.274260 2.401521 3.209157 22 C 1.742964 4.996473 4.690433 2.912735 3.870939 23 C 1.715139 5.974098 7.076096 4.522461 5.441036 24 C 2.543879 6.103776 6.663488 4.951393 5.917078 25 C 3.990660 7.098335 7.705517 6.407428 7.375277 26 C 4.709115 8.059157 9.050649 7.373488 8.331933 27 C 6.084174 9.113460 10.087313 8.707557 9.671478 28 C 6.769669 9.319703 9.961072 9.179271 10.147450 29 C 6.299602 8.512508 8.761845 8.431276 9.386574 30 C 4.982638 7.374547 7.552776 7.046340 8.000678 31 C 8.201104 10.567056 11.214920 10.607690 11.575567 32 H 7.357314 6.851176 5.439702 4.589391 3.644416 33 H 7.422562 7.292131 2.745973 4.936089 4.594109 34 H 3.026952 2.593213 4.474843 2.434873 2.788843 35 H 6.186118 2.682910 4.493112 6.019480 6.368919 36 H 3.735971 5.600765 3.074770 3.328689 4.060502 37 H 2.447358 6.567936 8.110735 5.294508 6.158326 38 H 4.436749 8.158623 9.399844 7.228356 8.158717 39 H 6.782927 9.924802 11.107574 9.500470 10.454157 40 H 7.123285 8.925381 8.891479 9.047899 9.983074 41 H 4.915620 6.880281 6.616052 6.597018 7.520515 42 H 5.281418 6.500102 2.262422 3.352329 3.520838 43 H 4.705994 6.982961 3.837469 2.603224 2.706323 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193106 6.625934 6.152852 0.000000 10 N 15.693242 14.242252 13.681127 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821931 15.424073 12 C 1.321297 2.200134 1.341604 7.202012 14.610200 13 C 3.610174 2.432208 1.452574 4.906295 12.358927 14 C 4.482949 2.876428 2.439957 3.780530 11.382288 15 C 4.941099 3.756640 3.294871 3.593199 10.951872 16 C 5.568368 4.251293 4.219064 4.002799 11.078265 17 C 6.191394 5.232382 5.174108 4.760152 11.242348 18 C 6.484462 5.913625 5.553494 4.992500 11.045496 19 C 5.723412 5.400811 4.775230 4.964881 11.291872 20 C 4.792400 4.295014 3.551290 4.490839 11.405513 21 C 5.790026 4.342188 3.767399 2.407425 9.951371 22 C 7.091820 5.398526 5.049790 1.301108 8.877114 23 C 9.195614 7.255019 7.183385 2.306094 7.771033 24 C 9.308324 7.569651 7.258447 1.376635 6.866956 25 C 10.636906 8.983216 8.586841 2.458322 5.391330 26 C 11.812975 10.040187 9.744031 3.736336 4.832209 27 C 13.047814 11.342777 10.980687 4.875519 3.509434 28 C 13.225631 11.695229 11.193596 5.074033 2.595330 29 C 12.193928 10.809536 10.208900 4.227094 3.511473 30 C 10.866865 9.436268 8.869490 2.843553 4.834428 31 C 14.585142 13.101855 12.564234 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575389 16.179222 33 H 2.148496 3.228266 2.129973 7.348367 14.530858 34 H 5.852496 4.212296 4.460742 4.126807 11.210407 35 H 7.532166 6.996741 6.633723 5.386112 10.714089 36 H 6.045077 4.890406 4.045900 2.564171 9.715899 37 H 10.054738 8.032463 8.076552 3.348605 7.733897 38 H 11.852891 9.950623 9.785844 4.090254 5.633898 39 H 13.957023 12.179292 11.879603 5.838730 3.489487 40 H 12.512891 11.286690 10.589100 4.860451 3.493012 41 H 10.091035 8.812224 8.149552 2.474330 5.652045 42 H 3.932233 3.306802 2.067198 4.960429 12.152046 43 H 4.154948 2.790074 2.084567 5.113599 12.451386 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615602 1.517732 0.000000 15 C 4.681852 4.131586 2.686965 1.564595 0.000000 16 C 5.077796 5.052516 3.896767 2.591145 1.482953 17 C 5.836118 5.771493 4.998263 3.828769 2.454961 18 C 6.425268 5.926059 5.313557 4.369466 2.813820 19 C 5.884782 5.003783 4.510201 3.881146 2.424730 20 C 4.918007 3.924891 3.181534 2.682993 1.472790 21 C 5.489367 4.801847 2.599158 1.471908 1.581488 22 C 6.617941 6.182812 3.884370 2.622852 2.681232 23 C 8.507584 8.410322 6.087606 4.796177 4.887159 24 C 8.803451 8.386700 6.042097 4.837582 4.724334 25 C 10.204022 9.658346 7.322125 6.191089 5.954646 26 C 11.289094 10.874194 8.488275 7.335762 7.193664 27 C 12.581453 12.067344 9.695428 8.585971 8.361976 28 C 12.893216 12.179301 9.887159 8.853070 8.485729 29 C 11.962903 11.113521 8.911878 7.937472 7.471531 30 C 10.598376 9.810202 7.585623 6.568569 6.140794 31 C 14.290370 13.516415 11.247591 10.248093 9.841697 32 H 1.080138 3.134247 4.462508 4.878384 5.454755 33 H 3.148375 1.079562 2.878858 4.062269 4.430171 34 H 5.124388 5.452079 4.160403 2.760529 2.221777 35 H 7.493506 6.979368 6.341505 5.358496 3.797324 36 H 5.965619 4.905604 2.759031 2.181997 2.211434 37 H 9.279681 9.333739 7.032239 5.738105 5.863478 38 H 11.218054 10.984447 8.576465 7.390472 7.388062 39 H 13.433162 13.002940 10.602660 9.479144 9.311348 40 H 12.390459 11.395979 9.304442 8.417435 7.853872 41 H 9.922482 9.004661 6.886823 5.943950 5.411300 42 H 4.143975 2.666197 1.086726 2.175073 2.895061 43 H 3.901604 3.177456 1.093324 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761748 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640450 3.725286 4.037632 3.619204 2.644905 22 C 3.104466 4.126689 4.620549 4.559299 3.864350 23 C 4.749759 5.577274 6.283849 6.593605 6.128680 24 C 4.828630 5.531319 5.926217 6.116913 5.737517 25 C 6.068926 6.585936 6.784569 7.001897 6.783429 26 C 7.182678 7.699687 8.008531 8.321976 8.109929 27 C 8.373328 8.778797 8.951126 9.268198 9.157109 28 C 8.609082 8.897416 8.840980 9.080542 9.074414 29 C 7.713291 7.962125 7.756860 7.894331 7.917226 30 C 6.403894 6.757206 6.652844 6.765786 6.685302 31 C 9.967045 10.179524 10.037291 10.281511 10.348295 32 H 5.613252 6.302828 7.021068 6.631285 5.766131 33 H 5.521184 6.145582 6.051214 4.955987 3.929545 34 H 1.082010 2.111355 3.399435 3.843460 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480136 4.377473 4.349924 3.676559 2.713126 37 H 5.576317 6.348220 7.142805 7.558701 7.137744 38 H 7.278309 7.885886 8.377542 8.742663 8.450996 39 H 9.257498 9.672643 9.916401 10.283713 10.164996 40 H 8.175817 8.322938 7.931096 7.993970 8.109402 41 H 5.812487 6.128338 5.869803 5.857810 5.795278 42 H 4.299121 5.240869 5.257940 4.248733 2.947537 43 H 4.684613 5.885937 6.293352 5.539525 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092757 4.721745 3.032155 2.508934 1.400089 27 C 7.277181 5.973750 4.413338 3.780066 2.421859 28 C 7.448058 6.309129 5.212713 4.271646 2.796001 29 C 6.485982 5.518662 4.950501 3.764364 2.421356 30 C 5.126646 4.133745 3.767912 2.485200 1.399609 31 C 8.826252 7.727455 6.624511 5.707398 4.231768 32 H 6.316480 7.332820 9.050964 9.468569 10.898730 33 H 5.016052 6.466421 8.799977 8.614029 9.790199 34 H 2.971213 3.096398 4.332396 4.714767 6.047645 35 H 4.850396 5.234668 6.645134 6.196300 6.860779 36 H 1.085227 2.126333 4.476436 3.904940 4.939076 37 H 4.931834 3.482612 1.080050 2.210053 2.943449 38 H 6.288676 4.841541 2.741227 2.737983 2.161548 39 H 8.219741 6.866711 5.076363 4.654755 3.404988 40 H 6.946441 6.154466 5.889948 4.632262 3.404487 41 H 4.473653 3.736784 4.030948 2.675085 2.145756 42 H 2.759265 4.155367 6.491049 6.216735 7.364347 43 H 3.070924 4.102889 6.084189 6.130019 7.410154 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925191 13.244531 13.626110 12.746485 11.371697 33 H 11.060847 12.184970 12.180623 11.044749 9.796987 34 H 7.017646 8.281377 8.690395 7.937593 6.609370 35 H 8.038263 8.858761 8.655836 7.581765 6.610540 36 H 6.244443 7.311349 7.309756 6.235524 4.948750 37 H 2.926241 4.256596 5.285912 5.303283 4.303233 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405001 3.871143 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609010 9.726983 9.768393 8.695787 7.430422 43 H 8.481462 9.702571 9.978543 9.090936 7.778182 31 32 33 34 35 31 C 0.000000 32 H 15.036662 0.000000 33 H 13.469524 4.163366 0.000000 34 H 10.079716 5.524250 6.068541 0.000000 35 H 9.762698 8.060113 7.049518 4.189892 0.000000 36 H 8.627182 6.889808 4.887920 3.980462 5.092426 37 H 6.626445 9.743844 9.777983 5.032214 7.444352 38 H 4.584407 11.783614 11.266186 6.953046 8.479491 39 H 2.673774 14.058539 13.157745 9.085280 9.811675 40 H 2.675435 13.216645 11.232023 8.522299 7.679923 41 H 4.599264 10.741110 8.923800 6.170475 5.859703 42 H 11.075167 5.193274 2.573655 4.776636 6.230783 43 H 11.339710 4.807813 3.535396 4.762999 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585203 2.284115 0.000000 39 H 8.302906 4.712430 2.456400 0.000000 40 H 6.564847 6.320951 4.954605 4.299223 0.000000 41 H 4.165122 4.771861 4.293353 4.954501 2.479074 42 H 2.498140 7.499388 8.825792 10.684636 8.971260 43 H 3.209684 6.966422 8.491365 10.557087 9.544180 41 42 43 41 H 0.000000 42 H 6.631351 0.000000 43 H 7.174264 1.778603 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): 0.3240868 0.0641933 0.0618320 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 2862.2127498633 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 = 2862.1786576556 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000034 -0.000018 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2463 1743. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1800 1307. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001117 -0.000000250 0.000000082 2 9 -0.000000343 -0.000001806 0.000000000 3 9 -0.000001106 0.000000833 -0.000000102 4 8 0.000000983 0.000000451 0.000000021 5 1 0.000001101 0.000000435 0.000000125 6 7 0.000000040 0.000001445 -0.000000029 7 7 0.000000672 0.000000937 -0.000000049 8 7 0.000000236 0.000001452 0.000000043 9 7 0.000000147 -0.000000034 0.000000027 10 7 -0.000000814 -0.000001022 0.000000037 11 6 0.000000624 0.000000971 0.000000128 12 6 -0.000000147 0.000001411 -0.000000098 13 6 0.000000124 0.000001354 -0.000000015 14 6 0.000000191 0.000000626 -0.000000051 15 6 -0.000000241 0.000000079 0.000000020 16 6 -0.000000051 -0.000000626 0.000000069 17 6 -0.000000336 -0.000001284 -0.000000033 18 6 -0.000001181 -0.000000904 -0.000000080 19 6 -0.000001377 -0.000000336 -0.000000123 20 6 -0.000001000 0.000000103 -0.000000071 21 6 -0.000000011 0.000000386 0.000000089 22 6 0.000000395 0.000000120 -0.000000019 23 6 0.000001166 -0.000000456 0.000000004 24 6 0.000000413 -0.000000360 0.000000069 25 6 0.000000201 -0.000000445 0.000000032 26 6 0.000000655 -0.000000709 0.000000049 27 6 0.000000410 -0.000000613 0.000000149 28 6 -0.000000336 -0.000000762 0.000000025 29 6 -0.000000870 -0.000000622 0.000000128 30 6 -0.000000546 -0.000000435 -0.000000012 31 6 -0.000000543 -0.000001047 -0.000000280 32 1 0.000000940 0.000000825 0.000000022 33 1 -0.000000683 0.000001779 -0.000000071 34 1 0.000000534 -0.000000721 0.000000029 35 1 -0.000001525 -0.000001410 -0.000000078 36 1 -0.000000394 0.000000825 -0.000000050 37 1 0.000001489 -0.000000799 0.000000140 38 1 0.000001190 -0.000000826 0.000000096 39 1 0.000000744 -0.000001053 0.000000068 40 1 -0.000001322 -0.000000493 -0.000000108 41 1 -0.000000845 -0.000000191 -0.000000117 42 1 -0.000000325 0.000001540 -0.000000044 43 1 0.000000624 0.000001631 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001806 RMS 0.000000702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000063 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= -6.37D-12 DEPred=-3.24D-11 R= 1.97D-01 Trust test= 1.97D-01 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-6.50892856D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487808D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 -0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 -0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 -0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 -0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 -0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 -0.00000 0.00000 -0.00000 -0.00000 2.95666 R22 2.78150 -0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80238 -0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 0.00000 0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 -0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54469 -0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 0.00000 0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 -0.00000 0.00000 0.00000 0.00000 2.79109 R33 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 -0.00000 0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 -0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 -0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 -0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 -0.00000 0.00000 0.00000 0.00000 1.55292 A2 1.86619 0.00000 0.00000 -0.00000 -0.00000 1.86619 A3 1.79354 -0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 -0.00000 0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 -0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 -0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12358 0.00000 0.00000 -0.00000 -0.00000 2.12358 A12 1.92772 0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 -0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90441 -0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 -0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 -0.00000 0.00000 0.00000 0.00000 1.97400 A22 2.01215 0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11733 -0.00000 0.00000 0.00000 0.00000 2.11733 A25 2.10779 -0.00000 0.00000 0.00000 0.00000 2.10779 A26 2.03243 -0.00000 0.00000 -0.00000 -0.00000 2.03243 A27 2.16532 0.00000 0.00000 -0.00000 -0.00000 2.16532 A28 1.94476 -0.00000 0.00000 -0.00000 -0.00000 1.94476 A29 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A30 2.09343 -0.00000 0.00000 0.00000 0.00000 2.09343 A31 2.10027 0.00000 0.00000 0.00000 0.00000 2.10028 A32 2.08071 -0.00000 0.00000 0.00000 0.00000 2.08071 A33 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A34 2.11110 0.00000 0.00000 0.00000 0.00000 2.11110 A35 2.07641 -0.00000 0.00000 0.00000 0.00000 2.07641 A36 2.07951 0.00000 0.00000 -0.00000 -0.00000 2.07951 A37 2.02342 -0.00000 0.00000 -0.00000 -0.00000 2.02341 A38 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 A39 2.17382 0.00000 0.00000 0.00000 0.00000 2.17382 A40 2.14725 -0.00000 0.00000 0.00000 0.00000 2.14726 A41 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 A42 2.12386 -0.00000 0.00000 0.00000 0.00000 2.12386 A43 2.08623 0.00000 0.00000 -0.00000 -0.00000 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3.13519 0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 0.00000 -0.00000 -0.00000 -0.01127 D101 -0.00155 -0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13370 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.628603D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675875 5.266891 7.282213 2 9 0 -1.112106 8.030599 3.892118 3 9 0 3.895919 9.709998 3.958755 4 8 0 3.114740 5.646236 4.846714 5 1 0 3.306537 5.419904 3.914996 6 7 0 5.274159 7.430728 0.935023 7 7 0 4.410512 6.014527 2.459449 8 7 0 4.980453 7.078953 3.073813 9 7 0 2.050490 7.512688 8.466842 10 7 0 -0.484058 9.387340 15.401973 11 6 0 4.610281 6.276178 1.179789 12 6 0 5.484080 7.909607 2.148462 13 6 0 4.949446 7.185157 4.522168 14 6 0 3.544663 6.939815 5.041690 15 6 0 2.434294 8.036713 4.932829 16 6 0 1.071780 7.565200 4.585869 17 6 0 0.122042 8.444051 4.215609 18 6 0 0.362430 9.864344 4.399226 19 6 0 1.650016 10.255199 4.347560 20 6 0 2.671516 9.404774 4.441661 21 6 0 3.085458 7.562574 6.293814 22 6 0 2.306260 6.890311 7.353239 23 6 0 1.026329 5.483239 8.854786 24 6 0 1.324844 6.728209 9.334687 25 6 0 0.937743 7.281971 10.646730 26 6 0 0.400426 6.469917 11.652764 27 6 0 0.031026 7.006629 12.875508 28 6 0 0.201163 8.375234 13.112465 29 6 0 0.743926 9.195422 12.117819 30 6 0 1.107985 8.648383 10.897416 31 6 0 -0.177835 8.935522 14.378902 32 1 0 4.264389 5.609168 0.403803 33 1 0 5.980282 8.834807 2.399942 34 1 0 0.846354 6.508841 4.649373 35 1 0 -0.458780 10.489135 4.744633 36 1 0 3.720657 8.340032 6.705879 37 1 0 0.459296 4.694713 9.327234 38 1 0 0.277630 5.404635 11.490618 39 1 0 -0.382948 6.371183 13.650092 40 1 0 0.876383 10.255197 12.304045 41 1 0 1.529247 9.276681 10.121825 42 1 0 5.323205 8.167812 4.797245 43 1 0 5.598887 6.417481 4.951422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186874 0.000000 3 F 5.976217 5.282532 0.000000 4 O 2.854101 4.945975 4.232360 0.000000 5 H 3.744412 5.132315 4.330611 0.977809 0.000000 6 N 7.610300 7.063189 4.029586 4.811323 4.098194 7 N 5.594306 6.051149 4.021098 2.741113 1.921186 8 N 5.649286 6.220493 2.980223 2.945631 2.502405 9 N 2.566571 5.585548 5.343840 4.209702 5.164948 10 N 9.358093 11.606548 12.257061 11.762682 12.730270 11 C 6.846092 6.571182 4.474827 4.009964 3.148700 12 C 6.916775 6.823830 3.006796 4.244665 3.749795 13 C 4.691892 6.152573 2.793238 2.416558 2.486750 14 C 3.363181 4.919027 2.995003 1.377024 1.906901 15 C 3.710353 3.695954 2.425912 2.486927 2.940150 16 C 3.594082 2.338214 3.601277 2.814986 3.169622 17 C 4.681111 1.341161 3.988827 4.145153 4.401913 18 C 5.583308 2.407081 3.564181 5.056470 5.353064 19 C 5.787579 3.575695 2.343608 4.861801 5.129450 20 C 5.116846 4.062777 1.351119 3.806195 4.069376 21 C 2.869497 4.858676 3.274260 2.401521 3.209156 22 C 1.742964 4.996483 4.690434 2.912736 3.870938 23 C 1.715139 5.974113 7.076098 4.522463 5.441037 24 C 2.543879 6.103811 6.663493 4.951393 5.917078 25 C 3.990659 7.098388 7.705526 6.407427 7.375277 26 C 4.709114 8.059225 9.050657 7.373484 8.331930 27 C 6.084173 9.113538 10.087323 8.707554 9.671475 28 C 6.769668 9.319777 9.961085 9.179269 10.147450 29 C 6.299601 8.512569 8.761859 8.431278 9.386576 30 C 4.982637 7.374596 7.552789 7.046342 8.000680 31 C 8.201102 10.567137 11.214934 10.607688 11.575566 32 H 7.357315 6.851159 5.439693 4.589393 3.644418 33 H 7.422569 7.292141 2.745983 4.936093 4.594113 34 H 3.026944 2.593213 4.474842 2.434872 2.788833 35 H 6.186105 2.682912 4.493113 6.019479 6.368910 36 H 3.735973 5.600768 3.074771 3.328688 4.060501 37 H 2.447359 6.567947 8.110736 5.294510 6.158328 38 H 4.436748 8.158692 9.399847 7.228349 8.158710 39 H 6.782927 9.924887 11.107583 9.500465 10.454153 40 H 7.123284 8.925438 8.891497 9.047903 9.983078 41 H 4.915619 6.880314 6.616067 6.597023 7.520520 42 H 5.281423 6.500101 2.262421 3.352329 3.520840 43 H 4.706004 6.982958 3.837467 2.603223 2.706328 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193110 6.625931 6.152850 0.000000 10 N 15.693248 14.242248 13.681120 7.618025 0.000000 11 C 1.354116 1.321324 2.090168 7.821932 15.424076 12 C 1.321297 2.200134 1.341604 7.202014 14.610199 13 C 3.610174 2.432208 1.452575 4.906288 12.358912 14 C 4.482952 2.876425 2.439957 3.780529 11.382286 15 C 4.941104 3.756633 3.294870 3.593209 10.951892 16 C 5.568371 4.251281 4.219061 4.002821 11.078308 17 C 6.191395 5.232367 5.174103 4.760181 11.242415 18 C 6.484464 5.913612 5.553490 4.992527 11.045565 19 C 5.723413 5.400797 4.775225 4.964900 11.291922 20 C 4.792402 4.295003 3.551287 4.490851 11.405542 21 C 5.790029 4.342186 3.767399 2.407425 9.951370 22 C 7.091824 5.398524 5.049790 1.301108 8.877114 23 C 9.195620 7.255019 7.183387 2.306094 7.771031 24 C 9.308328 7.569649 7.258446 1.376635 6.866955 25 C 10.636911 8.983213 8.586838 2.458322 5.391329 26 C 11.812976 10.040181 9.744022 3.736334 4.832208 27 C 13.047815 11.342771 10.980677 4.875518 3.509433 28 C 13.225636 11.695226 11.193591 5.074033 2.595329 29 C 12.193936 10.809536 10.208900 4.227096 3.511473 30 C 10.866874 9.436269 8.869491 2.843556 4.834428 31 C 14.585147 13.101851 12.564227 6.476291 1.159563 32 H 2.149398 2.100321 3.130810 8.575391 16.179229 33 H 2.148496 3.228266 2.129973 7.348370 14.530857 34 H 5.852498 4.212284 4.460739 4.126829 11.210448 35 H 7.532169 6.996727 6.633719 5.386141 10.714172 36 H 6.045079 4.890404 4.045900 2.564166 9.715891 37 H 10.054745 8.032465 8.076555 3.348606 7.733894 38 H 11.852887 9.950613 9.785831 4.090250 5.633897 39 H 13.957022 12.179284 11.879591 5.838727 3.489486 40 H 12.512902 11.286693 10.589102 4.860454 3.493012 41 H 10.091047 8.812228 8.149558 2.474336 5.652044 42 H 3.932233 3.306802 2.067198 4.960422 12.152029 43 H 4.154946 2.790078 2.084567 5.113587 12.451357 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060817 3.615605 1.517732 0.000000 15 C 4.681850 4.131592 2.686965 1.564595 0.000000 16 C 5.077790 5.052521 3.896766 2.591145 1.482953 17 C 5.836108 5.771497 4.998261 3.828768 2.454961 18 C 6.425259 5.926064 5.313556 4.369467 2.813821 19 C 5.884773 5.003787 4.510198 3.881144 2.424729 20 C 4.918001 3.924895 3.181532 2.682992 1.472790 21 C 5.489367 4.801850 2.599158 1.471908 1.581487 22 C 6.617942 6.182815 3.884369 2.622852 2.681233 23 C 8.507587 8.410326 6.087606 4.796178 4.887161 24 C 8.803453 8.386702 6.042091 4.837582 4.724342 25 C 10.204025 9.658347 7.322116 6.191088 5.954658 26 C 11.289093 10.874190 8.488259 7.335758 7.193678 27 C 12.581454 12.067339 9.695412 8.585966 8.361992 28 C 12.893219 12.179301 9.887146 8.853069 8.485747 29 C 11.962909 11.113526 8.911873 7.937474 7.471548 30 C 10.598382 9.810208 7.585620 6.568571 6.140808 31 C 14.290372 13.516414 11.247577 10.248091 9.841715 32 H 1.080138 3.134247 4.462508 4.878383 5.454751 33 H 3.148374 1.079562 2.878857 4.062274 4.430182 34 H 5.124382 5.452083 4.160402 2.760529 2.221778 35 H 7.493497 6.979373 6.341504 5.358495 3.797323 36 H 5.965618 4.905606 2.759031 2.181997 2.211434 37 H 9.279686 9.333744 7.032241 5.738106 5.863479 38 H 11.218050 10.984438 8.576445 7.390464 7.388073 39 H 13.433161 13.002932 10.602639 9.479138 9.311364 40 H 12.390466 11.395987 9.304439 8.417439 7.853889 41 H 9.922490 9.004672 6.886827 5.943957 5.411313 42 H 4.143975 2.666196 1.086726 2.175073 2.895061 43 H 3.901605 3.177452 1.093324 2.121513 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761746 2.373262 1.346594 0.000000 20 C 2.442127 2.733845 2.354758 1.332494 0.000000 21 C 2.640451 3.725288 4.037634 3.619203 2.644904 22 C 3.104473 4.126698 4.620556 4.559302 3.864353 23 C 4.749767 5.577285 6.283857 6.593609 6.128683 24 C 4.828650 5.531348 5.926243 6.116930 5.737528 25 C 6.068955 6.585979 6.784610 7.001925 6.783446 26 C 7.182713 7.699739 8.008582 8.322010 8.109947 27 C 8.373367 8.778856 8.951185 9.268238 9.157132 28 C 8.609120 8.897474 8.841039 9.080584 9.074438 29 C 7.713325 7.962174 7.756911 7.894368 7.917249 30 C 6.403922 6.757246 6.652885 6.765816 6.685321 31 C 9.967086 10.179587 10.037356 10.281557 10.348321 32 H 5.613243 6.302814 7.021056 6.631273 5.766123 33 H 5.521194 6.145593 6.051227 4.956000 3.929556 34 H 1.082010 2.111354 3.399435 3.843458 3.429401 35 H 3.304121 2.190797 1.088143 2.158567 3.326618 36 H 3.480138 4.377476 4.349927 3.676560 2.713126 37 H 5.576323 6.348227 7.142810 7.558702 7.137746 38 H 7.278343 7.885938 8.377591 8.742694 8.451011 39 H 9.257540 9.672707 9.916465 10.283755 10.165019 40 H 8.175848 8.322985 7.931146 7.994008 8.109427 41 H 5.812508 6.128368 5.869834 5.857834 5.795295 42 H 4.299120 5.240868 5.257940 4.248732 2.947536 43 H 4.684612 5.885935 6.293351 5.539523 4.213464 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423370 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540541 1.475790 0.000000 26 C 6.092754 4.721743 3.032156 2.508934 1.400089 27 C 7.277178 5.973749 4.413338 3.780066 2.421859 28 C 7.448058 6.309129 5.212711 4.271646 2.796001 29 C 6.485985 5.518664 4.950499 3.764364 2.421355 30 C 5.126649 4.133748 3.767910 2.485200 1.399609 31 C 8.826251 7.727455 6.624509 5.707397 4.231767 32 H 6.316479 7.332821 9.050967 9.468572 10.898734 33 H 5.016057 6.466425 8.799982 8.614032 9.790200 34 H 2.971216 3.096406 4.332407 4.714789 6.047675 35 H 4.850396 5.234674 6.645142 6.196328 6.860826 36 H 1.085227 2.126331 4.476436 3.904936 4.939070 37 H 4.931835 3.482612 1.080050 2.210053 2.943448 38 H 6.288670 4.841537 2.741229 2.737982 2.161548 39 H 8.219737 6.866709 5.076363 4.654755 3.404988 40 H 6.946446 6.154469 5.889945 4.632262 3.404486 41 H 4.473659 3.736788 4.030946 2.675085 2.145756 42 H 2.759265 4.155366 6.491049 6.216729 7.364337 43 H 3.070925 4.102888 6.084188 6.130009 7.410138 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411827 2.787122 2.409020 1.386065 0.000000 31 C 3.720943 2.454474 1.435767 2.455542 3.722436 32 H 11.925193 13.244534 13.626115 12.746492 11.371703 33 H 11.060842 12.184965 12.180623 11.044755 9.796994 34 H 7.017681 8.281416 8.690432 7.937625 6.609397 35 H 8.038323 8.858832 8.655906 7.581825 6.610587 36 H 6.244433 7.311338 7.309748 6.235521 4.948749 37 H 2.926244 4.256597 5.285909 5.303278 4.303229 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405001 3.871143 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390567 3.870475 3.394163 2.146468 1.083403 42 H 8.608992 9.726964 9.768378 8.695780 7.430418 43 H 8.481435 9.702542 9.978519 9.090922 7.778172 31 32 33 34 35 31 C 0.000000 32 H 15.036668 0.000000 33 H 13.469523 4.163365 0.000000 34 H 10.079755 5.524241 6.068549 0.000000 35 H 9.762776 8.060100 7.049532 4.189892 0.000000 36 H 8.627174 6.889806 4.887924 3.980464 5.092428 37 H 6.626442 9.743849 9.777988 5.032222 7.444356 38 H 4.584407 11.783614 11.266176 6.953082 8.479550 39 H 2.673774 14.058541 13.157736 9.085321 9.811752 40 H 2.675434 13.216654 11.232033 8.522329 7.679981 41 H 4.599263 10.741118 8.923814 6.170495 5.859735 42 H 11.075151 5.193273 2.573654 4.776635 6.230783 43 H 11.339684 4.807816 3.535390 4.762998 7.301812 36 37 38 39 40 36 H 0.000000 37 H 5.549444 0.000000 38 H 6.585189 2.284124 0.000000 39 H 8.302893 4.712433 2.456401 0.000000 40 H 6.564847 6.320945 4.954605 4.299223 0.000000 41 H 4.165126 4.771856 4.293353 4.954501 2.479074 42 H 2.498140 7.499389 8.825770 10.684613 8.971257 43 H 3.209684 6.966424 8.491332 10.557053 9.544170 41 42 43 41 H 0.000000 42 H 6.631354 0.000000 43 H 7.174264 1.778603 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): 0.3240858 0.0641931 0.0618320 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 2862.2119066842 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 = 2862.1778144907 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000038 0.000022 -0.000016 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1800 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1800 1307. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001157 -0.000000454 0.000000129 2 9 -0.000000229 -0.000001802 0.000000065 3 9 -0.000001177 0.000000882 -0.000000107 4 8 0.000000936 0.000000554 -0.000000017 5 1 0.000001156 0.000000345 0.000000192 6 7 -0.000000254 0.000001654 -0.000000356 7 7 0.000000984 0.000001107 -0.000000083 8 7 0.000000148 0.000001445 0.000000181 9 7 -0.000000073 -0.000000077 -0.000000009 10 7 -0.000000836 -0.000001013 -0.000000149 11 6 0.000000599 0.000000743 0.000000292 12 6 -0.000000034 0.000001135 0.000000231 13 6 0.000000111 0.000001350 -0.000000158 14 6 0.000000134 0.000000558 -0.000000141 15 6 0.000000050 0.000000302 -0.000000375 16 6 -0.000000254 -0.000000496 0.000000024 17 6 -0.000000521 -0.000001134 0.000000075 18 6 -0.000001101 -0.000001305 -0.000000037 19 6 -0.000001181 0.000000053 -0.000000163 20 6 -0.000001242 -0.000000064 0.000000014 21 6 0.000000079 0.000000198 0.000000271 22 6 0.000000435 0.000000196 0.000000156 23 6 0.000001327 -0.000000377 -0.000000109 24 6 0.000000446 -0.000000225 0.000000078 25 6 0.000000252 -0.000000343 0.000000040 26 6 0.000000725 -0.000000635 -0.000000164 27 6 0.000000332 -0.000000693 0.000000157 28 6 -0.000000318 -0.000000886 -0.000000183 29 6 -0.000000797 -0.000000509 0.000000049 30 6 -0.000000476 -0.000000762 -0.000000168 31 6 -0.000000699 -0.000000874 0.000000403 32 1 0.000000902 0.000000834 -0.000000078 33 1 -0.000000654 0.000001897 -0.000000067 34 1 0.000000512 -0.000000907 0.000000046 35 1 -0.000001543 -0.000001373 -0.000000109 36 1 -0.000000404 0.000000902 -0.000000051 37 1 0.000001482 -0.000000835 0.000000148 38 1 0.000001146 -0.000000865 0.000000086 39 1 0.000000641 -0.000001049 0.000000117 40 1 -0.000001302 -0.000000412 -0.000000045 41 1 -0.000000773 -0.000000190 -0.000000125 42 1 -0.000000319 0.000001535 -0.000000010 43 1 0.000000636 0.000001589 -0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001897 RMS 0.000000715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000090 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= 9.55D-12 DEPred=-1.63D-11 R=-5.86D-01 Trust test=-5.86D-01 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21264 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.35957186D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487826D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29372 R2 3.24114 -0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 -0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 0.00000 0.00000 -0.00000 -0.00000 2.80238 R24 2.78317 0.00000 0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 -0.00000 0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 -0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54469 R30 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 -0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 -0.00000 0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 -0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 -0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55292 -0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86619 0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 -0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 -0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 -0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 -0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A11 2.12358 0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 -0.00000 0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90441 0.00000 0.00000 -0.00000 -0.00000 1.90440 A18 1.95828 -0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A20 1.90840 -0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 0.00000 0.00000 0.00000 0.00000 2.01215 A23 2.00480 -0.00000 0.00000 -0.00000 -0.00000 2.00480 A24 2.11733 -0.00000 0.00000 0.00000 0.00000 2.11733 A25 2.10779 0.00000 0.00000 -0.00000 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D96 3.13519 -0.00000 0.00000 0.00000 0.00000 3.13519 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D100 -0.01127 0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13370 0.00000 0.00000 0.00000 0.00000 3.13371 D104 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 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 0.000041 0.000004 NO Predicted change in Energy=-3.661188D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675948 5.266862 7.282234 2 9 0 -1.112111 8.030613 3.892206 3 9 0 3.895923 9.710000 3.958763 4 8 0 3.114748 5.646233 4.846706 5 1 0 3.306547 5.419897 3.914990 6 7 0 5.274105 7.430741 0.934996 7 7 0 4.410507 6.014520 2.459431 8 7 0 4.980444 7.078952 3.073790 9 7 0 2.050514 7.512678 8.466842 10 7 0 -0.484145 9.387374 15.401922 11 6 0 4.610248 6.276180 1.179769 12 6 0 5.484043 7.909616 2.148434 13 6 0 4.949455 7.185150 4.522146 14 6 0 3.544678 6.939809 5.041684 15 6 0 2.434310 8.036711 4.932845 16 6 0 1.071788 7.565204 4.585910 17 6 0 0.122046 8.444059 4.215673 18 6 0 0.362442 9.864351 4.399291 19 6 0 1.650028 10.255206 4.347604 20 6 0 2.671526 9.404775 4.441684 21 6 0 3.085493 7.562560 6.293819 22 6 0 2.306303 6.890295 7.353247 23 6 0 1.026389 5.483215 8.854800 24 6 0 1.324876 6.728196 9.334690 25 6 0 0.937752 7.281967 10.646723 26 6 0 0.400399 6.469923 11.652747 27 6 0 0.030976 7.006645 12.875480 28 6 0 0.201124 8.375248 13.112436 29 6 0 0.743921 9.195426 12.117800 30 6 0 1.108004 8.648377 10.897408 31 6 0 -0.177900 8.935546 14.378862 32 1 0 4.264350 5.609169 0.403786 33 1 0 5.980238 8.834823 2.399908 34 1 0 0.846361 6.508844 4.649415 35 1 0 -0.458761 10.489143 4.744710 36 1 0 3.720699 8.340016 6.705879 37 1 0 0.459368 4.694682 9.327253 38 1 0 0.277591 5.404643 11.490602 39 1 0 -0.383026 6.371208 13.650056 40 1 0 0.876387 10.255200 12.304025 41 1 0 1.529292 9.276668 10.121824 42 1 0 5.323220 8.167803 4.797223 43 1 0 5.598900 6.417470 4.951387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186894 0.000000 3 F 5.976221 5.282535 0.000000 4 O 2.854096 4.945976 4.232361 0.000000 5 H 3.744410 5.132338 4.330620 0.977809 0.000000 6 N 7.610291 7.063193 4.029587 4.811317 4.098188 7 N 5.594303 6.051181 4.021115 2.741114 1.921186 8 N 5.649279 6.220505 2.980231 2.945630 2.502401 9 N 2.566571 5.585494 5.343831 4.209702 5.164950 10 N 9.358096 11.606407 12.257037 11.762684 12.730272 11 C 6.846087 6.571206 4.474840 4.009960 3.148697 12 C 6.916765 6.823829 3.006793 4.244660 3.749789 13 C 4.691882 6.152578 2.793241 2.416558 2.486745 14 C 3.363178 4.919027 2.995004 1.377024 1.906902 15 C 3.710364 3.695953 2.425911 2.486927 2.940160 16 C 3.594099 2.338214 3.601278 2.814987 3.169641 17 C 4.681131 1.341161 3.988829 4.145154 4.401933 18 C 5.583328 2.407080 3.564180 5.056470 5.353080 19 C 5.787598 3.575698 2.343607 4.861805 5.129466 20 C 5.116856 4.062777 1.351119 3.806196 4.069387 21 C 2.869497 4.858672 3.274260 2.401521 3.209158 22 C 1.742964 4.996467 4.690432 2.912735 3.870939 23 C 1.715139 5.974090 7.076095 4.522459 5.441034 24 C 2.543880 6.103755 6.663485 4.951392 5.917078 25 C 3.990660 7.098302 7.705512 6.407428 7.375278 26 C 4.709115 8.059121 9.050645 7.373490 8.331935 27 C 6.084175 9.113417 10.087308 8.707559 9.671479 28 C 6.769670 9.319656 9.961065 9.179271 10.147451 29 C 6.299602 8.512464 8.761837 8.431275 9.386574 30 C 4.982639 7.374509 7.552769 7.046338 8.000677 31 C 8.201105 10.567005 11.214913 10.607691 11.575568 32 H 7.357313 6.851190 5.439708 4.589390 3.644416 33 H 7.422557 7.292127 2.745966 4.936087 4.594106 34 H 3.026957 2.593213 4.474844 2.434873 2.788853 35 H 6.186131 2.682909 4.493112 6.019481 6.368927 36 H 3.735970 5.600762 3.074769 3.328689 4.060503 37 H 2.447357 6.567930 8.110734 5.294505 6.158324 38 H 4.436750 8.158591 9.399841 7.228359 8.158719 39 H 6.782928 9.924757 11.107569 9.500472 10.454159 40 H 7.123286 8.925335 8.891470 9.047897 9.983073 41 H 4.915620 6.880247 6.616044 6.597015 7.520513 42 H 5.281413 6.500104 2.262424 3.352329 3.520836 43 H 4.705986 6.982962 3.837471 2.603224 2.706317 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193104 6.625936 6.152854 0.000000 10 N 15.693240 14.242255 13.681132 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821930 15.424072 12 C 1.321297 2.200134 1.341603 7.202011 14.610201 13 C 3.610174 2.432207 1.452574 4.906298 12.358937 14 C 4.482947 2.876430 2.439957 3.780531 11.382290 15 C 4.941096 3.756646 3.294872 3.593194 10.951860 16 C 5.568368 4.251303 4.219068 4.002786 11.078237 17 C 6.191394 5.232394 5.174112 4.760136 11.242307 18 C 6.484460 5.913635 5.553497 4.992486 11.045456 19 C 5.723411 5.400821 4.775234 4.964873 11.291845 20 C 4.792399 4.295022 3.551293 4.490832 11.405497 21 C 5.790024 4.342191 3.767399 2.407426 9.951372 22 C 7.091818 5.398527 5.049789 1.301108 8.877115 23 C 9.195610 7.255018 7.183384 2.306094 7.771034 24 C 9.308321 7.569652 7.258448 1.376635 6.866956 25 C 10.636904 8.983217 8.586843 2.458322 5.391331 26 C 11.812974 10.040190 9.744035 3.736337 4.832209 27 C 13.047812 11.342781 10.980691 4.875520 3.509434 28 C 13.225629 11.695232 11.193600 5.074033 2.595330 29 C 12.193924 10.809538 10.208903 4.227094 3.511473 30 C 10.866861 9.436269 8.869491 2.843552 4.834429 31 C 14.585140 13.101859 12.564238 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575389 16.179219 33 H 2.148496 3.228266 2.129973 7.348365 14.530860 34 H 5.852497 4.212306 4.460746 4.126792 11.210378 35 H 7.532164 6.996751 6.633726 5.386099 10.714042 36 H 6.045076 4.890408 4.045900 2.564175 9.715906 37 H 10.054734 8.032462 8.076550 3.348605 7.733898 38 H 11.852891 9.950627 9.785849 4.090256 5.633898 39 H 13.957023 12.179297 11.879609 5.838731 3.489487 40 H 12.512886 11.286691 10.589101 4.860450 3.493012 41 H 10.091030 8.812223 8.149551 2.474328 5.652045 42 H 3.932234 3.306802 2.067198 4.960433 12.152056 43 H 4.154949 2.790070 2.084566 5.113604 12.451403 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480340 2.538729 0.000000 14 C 4.060816 3.615600 1.517732 0.000000 15 C 4.681854 4.131583 2.686966 1.564595 0.000000 16 C 5.077802 5.052515 3.896769 2.591145 1.482953 17 C 5.836126 5.771492 4.998265 3.828769 2.454961 18 C 6.425274 5.926057 5.313558 4.369466 2.813820 19 C 5.884788 5.003781 4.510203 3.881147 2.424732 20 C 4.918012 3.924889 3.181536 2.682993 1.472789 21 C 5.489368 4.801844 2.599157 1.471908 1.581489 22 C 6.617940 6.182810 3.884369 2.622851 2.681232 23 C 8.507581 8.410319 6.087604 4.796176 4.887158 24 C 8.803449 8.386698 6.042099 4.837582 4.724330 25 C 10.204021 9.658345 7.322129 6.191090 5.954639 26 C 11.289093 10.874195 8.488282 7.335764 7.193657 27 C 12.581453 12.067345 9.695436 8.585973 8.361967 28 C 12.893215 12.179302 9.887167 8.853072 8.485719 29 C 11.962901 11.113520 8.911885 7.937472 7.471520 30 C 10.598374 9.810201 7.585627 6.568568 6.140784 31 C 14.290369 13.516416 11.247600 10.248095 9.841685 32 H 1.080138 3.134247 4.462508 4.878384 5.454758 33 H 3.148375 1.079563 2.878858 4.062266 4.430164 34 H 5.124395 5.452079 4.160405 2.760529 2.221777 35 H 7.493512 6.979365 6.341507 5.358497 3.797325 36 H 5.965619 4.905603 2.759030 2.181997 2.211434 37 H 9.279678 9.333735 7.032237 5.738103 5.863478 38 H 11.218055 10.984450 8.576473 7.390476 7.388057 39 H 13.433163 13.002943 10.602669 9.479147 9.311340 40 H 12.390456 11.395977 9.304447 8.417434 7.853860 41 H 9.922478 9.004657 6.886825 5.943948 5.411290 42 H 4.143976 2.666197 1.086726 2.175073 2.895061 43 H 3.901602 3.177458 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761750 2.373265 1.346594 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640449 3.725285 4.037633 3.619206 2.644906 22 C 3.104462 4.126686 4.620547 4.559300 3.864349 23 C 4.749754 5.577270 6.283847 6.593606 6.128679 24 C 4.828618 5.531304 5.926205 6.116907 5.737512 25 C 6.068908 6.585912 6.784547 7.001884 6.783420 26 C 7.182659 7.699660 8.008508 8.321962 8.109920 27 C 8.373306 8.778765 8.951096 9.268179 9.157098 28 C 8.609058 8.897380 8.840947 9.080519 9.074400 29 C 7.713267 7.962091 7.756827 7.894308 7.917212 30 C 6.403872 6.757177 6.652817 6.765768 6.685290 31 C 9.967019 10.179486 10.037254 10.281486 10.348280 32 H 5.613260 6.302838 7.021077 6.631293 5.766137 33 H 5.521179 6.145576 6.051205 4.955979 3.929538 34 H 1.082010 2.111355 3.399436 3.843462 3.429402 35 H 3.304121 2.190795 1.088143 2.158567 3.326617 36 H 3.480134 4.377471 4.349923 3.676560 2.713126 37 H 5.576314 6.348217 7.142805 7.558703 7.137744 38 H 7.278293 7.885863 8.377522 8.742652 8.450989 39 H 9.257475 9.672610 9.916371 10.283694 10.164985 40 H 8.175791 8.322902 7.931061 7.993945 8.109387 41 H 5.812467 6.128311 5.869778 5.857792 5.795265 42 H 4.299122 5.240870 5.257940 4.248735 2.947539 43 H 4.684614 5.885938 6.293352 5.539527 4.213467 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092758 4.721745 3.032155 2.508934 1.400089 27 C 7.277182 5.973751 4.413338 3.780067 2.421860 28 C 7.448059 6.309130 5.212714 4.271647 2.796002 29 C 6.485982 5.518662 4.950502 3.764364 2.421356 30 C 5.126645 4.133745 3.767912 2.485200 1.399609 31 C 8.826253 7.727456 6.624512 5.707399 4.231768 32 H 6.316481 7.332820 9.050962 9.468568 10.898728 33 H 5.016048 6.466417 8.799973 8.614027 9.790198 34 H 2.971211 3.096393 4.332389 4.714753 6.047625 35 H 4.850398 5.234668 6.645136 6.196289 6.860756 36 H 1.085227 2.126334 4.476437 3.904943 4.939080 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288678 4.841543 2.741226 2.737983 2.161548 39 H 8.219743 6.866712 5.076363 4.654756 3.404989 40 H 6.946441 6.154466 5.889949 4.632262 3.404487 41 H 4.473651 3.736782 4.030949 2.675084 2.145756 42 H 2.759264 4.155367 6.491048 6.216738 7.364352 43 H 3.070923 4.102888 6.084187 6.130023 7.410163 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925190 13.244529 13.626107 12.746482 11.371693 33 H 11.060848 12.184972 12.180624 11.044748 9.796985 34 H 7.017625 8.281353 8.690369 7.937569 6.609347 35 H 8.038237 8.858727 8.655797 7.581728 6.610511 36 H 6.244449 7.311355 7.309762 6.235529 4.948755 37 H 2.926240 4.256596 5.285912 5.303284 4.303234 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155561 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609017 9.726992 9.768401 8.695794 7.430427 43 H 8.481473 9.702585 9.978557 9.090948 7.778191 31 32 33 34 35 31 C 0.000000 32 H 15.036659 0.000000 33 H 13.469526 4.163366 0.000000 34 H 10.079689 5.524259 6.068538 0.000000 35 H 9.762654 8.060121 7.049509 4.189893 0.000000 36 H 8.627189 6.889809 4.887917 3.980460 5.092427 37 H 6.626446 9.743841 9.777978 5.032208 7.444355 38 H 4.584407 11.783615 11.266189 6.953028 8.479470 39 H 2.673774 14.058538 13.157748 9.085256 9.811641 40 H 2.675435 13.216641 11.232021 8.522273 7.679882 41 H 4.599265 10.741106 8.923796 6.170454 5.859676 42 H 11.075177 5.193274 2.573656 4.776637 6.230785 43 H 11.339727 4.807811 3.535400 4.763000 7.301814 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585209 2.284112 0.000000 39 H 8.302913 4.712430 2.456400 0.000000 40 H 6.564852 6.320952 4.954605 4.299222 0.000000 41 H 4.165125 4.771863 4.293353 4.954500 2.479075 42 H 2.498139 7.499386 8.825800 10.684645 8.971267 43 H 3.209683 6.966419 8.491377 10.557103 9.544192 41 42 43 41 H 0.000000 42 H 6.631354 0.000000 43 H 7.174270 1.778603 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): 0.3240873 0.0641934 0.0618321 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 2862.2131385036 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 = 2862.1790462924 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000055 -0.000030 0.000022 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 913. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2484 2402. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 913. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3247 242. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001203 -0.000000169 0.000000064 2 9 -0.000000255 -0.000001758 0.000000029 3 9 -0.000001047 0.000000711 -0.000000103 4 8 0.000000989 0.000000309 0.000000085 5 1 0.000001019 0.000000560 0.000000003 6 7 0.000000237 0.000001272 0.000000119 7 7 0.000000663 0.000000940 0.000000129 8 7 0.000000261 0.000001181 -0.000000255 9 7 0.000000085 0.000000035 0.000000074 10 7 -0.000000838 -0.000001052 0.000000018 11 6 0.000000508 0.000001136 -0.000000051 12 6 -0.000000356 0.000001778 -0.000000091 13 6 0.000000270 0.000001329 -0.000000005 14 6 0.000000392 0.000000662 0.000000089 15 6 -0.000000428 -0.000000091 0.000000216 16 6 0.000000146 -0.000000768 0.000000007 17 6 -0.000000460 -0.000001192 -0.000000104 18 6 -0.000001241 -0.000000785 -0.000000053 19 6 -0.000001519 -0.000000642 -0.000000042 20 6 -0.000000837 0.000000333 -0.000000178 21 6 -0.000000020 0.000000611 -0.000000173 22 6 0.000000314 0.000000045 -0.000000040 23 6 0.000000988 -0.000000558 0.000000248 24 6 0.000000477 -0.000000385 -0.000000009 25 6 0.000000165 -0.000000598 0.000000007 26 6 0.000000587 -0.000000768 0.000000170 27 6 0.000000368 -0.000001061 -0.000000053 28 6 -0.000000339 -0.000000709 0.000000054 29 6 -0.000000712 -0.000000502 -0.000000176 30 6 -0.000000505 -0.000000180 0.000000066 31 6 -0.000000550 -0.000000900 -0.000000185 32 1 0.000000964 0.000000829 0.000000114 33 1 -0.000000715 0.000001698 -0.000000127 34 1 0.000000540 -0.000000635 0.000000062 35 1 -0.000001483 -0.000001458 -0.000000055 36 1 -0.000000368 0.000000727 -0.000000036 37 1 0.000001543 -0.000000740 0.000000113 38 1 0.000001193 -0.000000735 0.000000127 39 1 0.000000730 -0.000001052 0.000000064 40 1 -0.000001312 -0.000000480 -0.000000101 41 1 -0.000000865 -0.000000220 0.000000008 42 1 -0.000000326 0.000001530 -0.000000075 43 1 0.000000533 0.000001749 0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001778 RMS 0.000000705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000050 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= -2.00D-11 DEPred=-3.66D-11 R= 5.47D-01 Trust test= 5.47D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-3.15545716D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487788D-03 Quartic linear search produced a step of -0.30752. Iteration 1 RMS(Cart)= 0.00001101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 -0.00000 0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 -0.00000 -0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 -0.00000 0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 -0.00000 0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 0.00000 -0.00000 0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 -0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 -0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 -0.00000 0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 -0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 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0.00000 1.90881 A6 2.09514 -0.00000 0.00000 -0.00000 0.00000 2.09514 A7 2.27901 -0.00000 -0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 -0.00000 -0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 0.00000 0.00000 -0.00000 0.00000 2.15754 A11 2.12359 -0.00000 -0.00000 -0.00000 -0.00000 2.12359 A12 1.92772 -0.00000 -0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 -0.00000 -0.00000 0.00000 -0.00000 1.92756 A16 1.88721 -0.00000 -0.00000 0.00000 -0.00000 1.88721 A17 1.90440 0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 -0.00000 -0.00000 0.00000 0.00000 1.87749 A20 1.90840 -0.00000 -0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 -0.00000 0.00000 0.00000 0.00000 1.97400 A22 2.01215 -0.00000 -0.00000 0.00000 -0.00000 2.01215 A23 2.00480 0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11733 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0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.177477D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675928 5.266870 7.282228 2 9 0 -1.112110 8.030611 3.892185 3 9 0 3.895923 9.709999 3.958760 4 8 0 3.114746 5.646233 4.846708 5 1 0 3.306542 5.419899 3.914991 6 7 0 5.274120 7.430737 0.935003 7 7 0 4.410507 6.014522 2.459435 8 7 0 4.980446 7.078952 3.073796 9 7 0 2.050509 7.512681 8.466842 10 7 0 -0.484125 9.387365 15.401934 11 6 0 4.610255 6.276180 1.179774 12 6 0 5.484054 7.909613 2.148441 13 6 0 4.949452 7.185151 4.522151 14 6 0 3.544674 6.939810 5.041685 15 6 0 2.434306 8.036712 4.932841 16 6 0 1.071786 7.565204 4.585900 17 6 0 0.122046 8.444058 4.215657 18 6 0 0.362440 9.864350 4.399276 19 6 0 1.650026 10.255204 4.347594 20 6 0 2.671525 9.404775 4.441678 21 6 0 3.085484 7.562563 6.293818 22 6 0 2.306292 6.890299 7.353245 23 6 0 1.026373 5.483221 8.854797 24 6 0 1.324868 6.728199 9.334689 25 6 0 0.937750 7.281968 10.646725 26 6 0 0.400410 6.469921 11.652753 27 6 0 0.030992 7.006640 12.875488 28 6 0 0.201133 8.375244 13.112443 29 6 0 0.743918 9.195426 12.117803 30 6 0 1.107996 8.648379 10.897408 31 6 0 -0.177885 8.935540 14.378871 32 1 0 4.264359 5.609170 0.403789 33 1 0 5.980251 8.834817 2.399917 34 1 0 0.846359 6.508844 4.649404 35 1 0 -0.458764 10.489142 4.744693 36 1 0 3.720689 8.340020 6.705879 37 1 0 0.459349 4.694691 9.327248 38 1 0 0.277609 5.404640 11.490609 39 1 0 -0.383000 6.371200 13.650067 40 1 0 0.876379 10.255200 12.304028 41 1 0 1.529274 9.276673 10.121822 42 1 0 5.323216 8.167804 4.797228 43 1 0 5.598897 6.417472 4.951395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186889 0.000000 3 F 5.976221 5.282534 0.000000 4 O 2.854097 4.945976 4.232361 0.000000 5 H 3.744410 5.132331 4.330616 0.977809 0.000000 6 N 7.610294 7.063193 4.029586 4.811319 4.098190 7 N 5.594304 6.051171 4.021109 2.741114 1.921186 8 N 5.649281 6.220502 2.980227 2.945630 2.502403 9 N 2.566571 5.585508 5.343834 4.209703 5.164949 10 N 9.358095 11.606441 12.257045 11.762684 12.730271 11 C 6.846089 6.571199 4.474835 4.009961 3.148698 12 C 6.916768 6.823830 3.006793 4.244662 3.749791 13 C 4.691885 6.152576 2.793240 2.416558 2.486747 14 C 3.363179 4.919027 2.995004 1.377024 1.906902 15 C 3.710361 3.695953 2.425912 2.486927 2.940157 16 C 3.594094 2.338214 3.601278 2.814987 3.169635 17 C 4.681125 1.341161 3.988829 4.145154 4.401926 18 C 5.583322 2.407081 3.564180 5.056470 5.353075 19 C 5.787593 3.575697 2.343607 4.861804 5.129461 20 C 5.116854 4.062777 1.351119 3.806196 4.069383 21 C 2.869497 4.858673 3.274261 2.401521 3.209158 22 C 1.742964 4.996471 4.690433 2.912735 3.870939 23 C 1.715139 5.974096 7.076097 4.522460 5.441035 24 C 2.543879 6.103769 6.663488 4.951392 5.917078 25 C 3.990660 7.098324 7.705517 6.407428 7.375277 26 C 4.709115 8.059149 9.050649 7.373488 8.331933 27 C 6.084174 9.113449 10.087313 8.707557 9.671478 28 C 6.769669 9.319686 9.961072 9.179271 10.147450 29 C 6.299602 8.512487 8.761844 8.431276 9.386574 30 C 4.982638 7.374528 7.552776 7.046340 8.000678 31 C 8.201104 10.567037 11.214920 10.607690 11.575567 32 H 7.357314 6.851182 5.439702 4.589391 3.644417 33 H 7.422560 7.292132 2.745971 4.936089 4.594108 34 H 3.026953 2.593213 4.474844 2.434873 2.788847 35 H 6.186123 2.682910 4.493112 6.019480 6.368921 36 H 3.735970 5.600764 3.074771 3.328689 4.060502 37 H 2.447358 6.567934 8.110735 5.294507 6.158325 38 H 4.436749 8.158621 9.399844 7.228356 8.158716 39 H 6.782927 9.924793 11.107574 9.500470 10.454157 40 H 7.123285 8.925356 8.891479 9.047899 9.983074 41 H 4.915620 6.880259 6.616052 6.597017 7.520514 42 H 5.281416 6.500103 2.262423 3.352329 3.520838 43 H 4.705991 6.982961 3.837470 2.603224 2.706321 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193106 6.625934 6.152853 0.000000 10 N 15.693243 14.242253 13.681129 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821931 15.424073 12 C 1.321297 2.200134 1.341604 7.202012 14.610202 13 C 3.610174 2.432207 1.452574 4.906295 12.358931 14 C 4.482949 2.876428 2.439957 3.780530 11.382289 15 C 4.941099 3.756642 3.294872 3.593198 10.951868 16 C 5.568369 4.251296 4.219066 4.002795 11.078255 17 C 6.191395 5.232386 5.174110 4.760148 11.242334 18 C 6.484462 5.913628 5.553496 4.992496 11.045482 19 C 5.723412 5.400813 4.775231 4.964880 11.291864 20 C 4.792400 4.295015 3.551291 4.490838 11.405509 21 C 5.790026 4.342189 3.767399 2.407426 9.951372 22 C 7.091820 5.398526 5.049790 1.301108 8.877114 23 C 9.195613 7.255018 7.183385 2.306094 7.771033 24 C 9.308323 7.569651 7.258448 1.376635 6.866956 25 C 10.636906 8.983216 8.586842 2.458322 5.391330 26 C 11.812975 10.040187 9.744031 3.736335 4.832209 27 C 13.047813 11.342778 10.980687 4.875519 3.509434 28 C 13.225631 11.695230 11.193598 5.074033 2.595330 29 C 12.193928 10.809537 10.208903 4.227095 3.511473 30 C 10.866865 9.436269 8.869492 2.843553 4.834429 31 C 14.585143 13.101857 12.564236 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575389 16.179221 33 H 2.148496 3.228266 2.129973 7.348367 14.530861 34 H 5.852498 4.212300 4.460744 4.126802 11.210396 35 H 7.532167 6.996744 6.633724 5.386108 10.714072 36 H 6.045077 4.890407 4.045900 2.564173 9.715903 37 H 10.054737 8.032463 8.076551 3.348605 7.733896 38 H 11.852890 9.950623 9.785843 4.090254 5.633898 39 H 13.957023 12.179293 11.879603 5.838730 3.489486 40 H 12.512891 11.286692 10.589103 4.860452 3.493012 41 H 10.091035 8.812225 8.149554 2.474331 5.652045 42 H 3.932233 3.306802 2.067198 4.960430 12.152050 43 H 4.154948 2.790072 2.084566 5.113600 12.451393 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615602 1.517732 0.000000 15 C 4.681853 4.131586 2.686965 1.564595 0.000000 16 C 5.077799 5.052517 3.896768 2.591145 1.482953 17 C 5.836121 5.771494 4.998264 3.828768 2.454961 18 C 6.425270 5.926060 5.313557 4.369466 2.813820 19 C 5.884783 5.003783 4.510201 3.881146 2.424731 20 C 4.918008 3.924891 3.181534 2.682993 1.472790 21 C 5.489367 4.801846 2.599157 1.471908 1.581489 22 C 6.617941 6.182812 3.884370 2.622852 2.681232 23 C 8.507583 8.410321 6.087605 4.796176 4.887159 24 C 8.803450 8.386700 6.042097 4.837582 4.724333 25 C 10.204022 9.658346 7.322126 6.191090 5.954644 26 C 11.289093 10.874194 8.488275 7.335762 7.193662 27 C 12.581453 12.067344 9.695430 8.585971 8.361974 28 C 12.893216 12.179302 9.887162 8.853071 8.485726 29 C 11.962903 11.113523 8.911883 7.937473 7.471527 30 C 10.598376 9.810204 7.585627 6.568570 6.140790 31 C 14.290370 13.516416 11.247595 10.248094 9.841693 32 H 1.080138 3.134247 4.462508 4.878384 5.454756 33 H 3.148375 1.079562 2.878858 4.062269 4.430170 34 H 5.124391 5.452081 4.160404 2.760529 2.221777 35 H 7.493508 6.979368 6.341505 5.358496 3.797324 36 H 5.965619 4.905604 2.759031 2.181997 2.211434 37 H 9.279681 9.333737 7.032238 5.738104 5.863478 38 H 11.218053 10.984446 8.576464 7.390472 7.388062 39 H 13.433162 13.002940 10.602661 9.479144 9.311346 40 H 12.390459 11.395982 9.304447 8.417436 7.853867 41 H 9.922481 9.004663 6.886828 5.943951 5.411295 42 H 4.143975 2.666197 1.086726 2.175073 2.895061 43 H 3.901603 3.177456 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640449 3.725286 4.037633 3.619205 2.644905 22 C 3.104465 4.126688 4.620549 4.559300 3.864350 23 C 4.749757 5.577274 6.283849 6.593607 6.128680 24 C 4.828626 5.531315 5.926214 6.116912 5.737517 25 C 6.068920 6.585928 6.784563 7.001894 6.783427 26 C 7.182674 7.699682 8.008528 8.321975 8.109928 27 C 8.373322 8.778789 8.951120 9.268195 9.157107 28 C 8.609073 8.897403 8.840969 9.080535 9.074411 29 C 7.713281 7.962110 7.756846 7.894322 7.917221 30 C 6.403884 6.757192 6.652831 6.765779 6.685298 31 C 9.967036 10.179511 10.037279 10.281503 10.348291 32 H 5.613255 6.302832 7.021071 6.631287 5.766133 33 H 5.521184 6.145582 6.051213 4.955986 3.929543 34 H 1.082010 2.111355 3.399435 3.843460 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377472 4.349924 3.676559 2.713126 37 H 5.576317 6.348219 7.142806 7.558702 7.137745 38 H 7.278307 7.885885 8.377542 8.742664 8.450996 39 H 9.257493 9.672637 9.916396 10.283710 10.164995 40 H 8.175804 8.322920 7.931078 7.993959 8.109397 41 H 5.812475 6.128322 5.869787 5.857800 5.795273 42 H 4.299121 5.240870 5.257940 4.248733 2.947538 43 H 4.684614 5.885937 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092756 4.721744 3.032155 2.508934 1.400089 27 C 7.277181 5.973750 4.413338 3.780066 2.421859 28 C 7.448059 6.309129 5.212713 4.271646 2.796001 29 C 6.485984 5.518662 4.950501 3.764364 2.421356 30 C 5.126647 4.133746 3.767911 2.485200 1.399609 31 C 8.826253 7.727455 6.624511 5.707398 4.231768 32 H 6.316480 7.332820 9.050963 9.468569 10.898729 33 H 5.016051 6.466420 8.799976 8.614029 9.790199 34 H 2.971213 3.096396 4.332394 4.714762 6.047638 35 H 4.850397 5.234668 6.645136 6.196297 6.860772 36 H 1.085227 2.126333 4.476436 3.904941 4.939077 37 H 4.931834 3.482611 1.080050 2.210053 2.943449 38 H 6.288675 4.841540 2.741227 2.737983 2.161548 39 H 8.219741 6.866711 5.076363 4.654755 3.404988 40 H 6.946443 6.154467 5.889947 4.632262 3.404487 41 H 4.473654 3.736784 4.030948 2.675085 2.145756 42 H 2.759264 4.155367 6.491048 6.216736 7.364348 43 H 3.070924 4.102889 6.084188 6.130020 7.410157 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925191 13.244531 13.626109 12.746484 11.371696 33 H 11.060847 12.184970 12.180625 11.044752 9.796989 34 H 7.017641 8.281370 8.690385 7.937582 6.609359 35 H 8.038259 8.858754 8.655822 7.581748 6.610526 36 H 6.244444 7.311350 7.309759 6.235528 4.948754 37 H 2.926241 4.256596 5.285911 5.303282 4.303232 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871143 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609010 9.726984 9.768396 8.695792 7.430426 43 H 8.481463 9.702573 9.978548 9.090943 7.778188 31 32 33 34 35 31 C 0.000000 32 H 15.036661 0.000000 33 H 13.469526 4.163366 0.000000 34 H 10.079705 5.524254 6.068541 0.000000 35 H 9.762682 8.060116 7.049517 4.189892 0.000000 36 H 8.627186 6.889808 4.887919 3.980461 5.092426 37 H 6.626444 9.743843 9.777981 5.032211 7.444354 38 H 4.584407 11.783614 11.266185 6.953044 8.479492 39 H 2.673774 14.058539 13.157745 9.085274 9.811670 40 H 2.675435 13.216644 11.232026 8.522286 7.679901 41 H 4.599264 10.741109 8.923803 6.170463 5.859684 42 H 11.075171 5.193274 2.573655 4.776636 6.230784 43 H 11.339717 4.807813 3.535396 4.762999 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585202 2.284116 0.000000 39 H 8.302907 4.712430 2.456401 0.000000 40 H 6.564852 6.320949 4.954605 4.299223 0.000000 41 H 4.165127 4.771860 4.293353 4.954500 2.479074 42 H 2.498139 7.499387 8.825790 10.684636 8.971267 43 H 3.209684 6.966421 8.491363 10.557089 9.544189 41 42 43 41 H 0.000000 42 H 6.631356 0.000000 43 H 7.174272 1.778603 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): 0.3240870 0.0641933 0.0618320 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 2862.2128530981 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 = 2862.1787608893 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000016 0.000009 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2666. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2857 1711. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2666. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2482 2429. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001263 -0.000000212 0.000000139 2 9 -0.000000240 -0.000001781 0.000000037 3 9 -0.000001176 0.000000748 -0.000000074 4 8 0.000000959 0.000000411 0.000000083 5 1 0.000001082 0.000000479 0.000000053 6 7 -0.000000079 0.000001325 0.000000012 7 7 0.000000800 0.000000908 0.000000035 8 7 0.000000243 0.000001261 0.000000072 9 7 -0.000000010 0.000000043 -0.000000122 10 7 -0.000000836 -0.000001041 -0.000000109 11 6 0.000000644 0.000001146 -0.000000055 12 6 -0.000000244 0.000001542 -0.000000166 13 6 0.000000186 0.000001331 0.000000021 14 6 0.000000316 0.000000624 0.000000023 15 6 -0.000000221 0.000000144 -0.000000109 16 6 0.000000015 -0.000000647 -0.000000007 17 6 -0.000000550 -0.000001103 0.000000031 18 6 -0.000001211 -0.000001121 -0.000000047 19 6 -0.000001287 -0.000000290 -0.000000087 20 6 -0.000000963 0.000000139 -0.000000091 21 6 0.000000020 0.000000433 0.000000013 22 6 0.000000385 0.000000087 0.000000020 23 6 0.000001096 -0.000000567 0.000000096 24 6 0.000000466 -0.000000348 0.000000077 25 6 0.000000207 -0.000000486 0.000000036 26 6 0.000000601 -0.000000724 0.000000070 27 6 0.000000326 -0.000000959 0.000000003 28 6 -0.000000325 -0.000000806 -0.000000068 29 6 -0.000000715 -0.000000489 -0.000000097 30 6 -0.000000455 -0.000000392 -0.000000033 31 6 -0.000000645 -0.000000847 0.000000174 32 1 0.000000933 0.000000845 0.000000074 33 1 -0.000000693 0.000001800 -0.000000084 34 1 0.000000517 -0.000000780 0.000000067 35 1 -0.000001524 -0.000001407 -0.000000083 36 1 -0.000000389 0.000000769 -0.000000054 37 1 0.000001516 -0.000000787 0.000000137 38 1 0.000001153 -0.000000793 0.000000100 39 1 0.000000659 -0.000001042 0.000000075 40 1 -0.000001286 -0.000000436 -0.000000065 41 1 -0.000000791 -0.000000204 -0.000000039 42 1 -0.000000314 0.000001543 -0.000000065 43 1 0.000000567 0.000001687 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001800 RMS 0.000000700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000056 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= 1.50D-11 DEPred=-6.18D-12 R=-2.43D+00 Trust test=-2.43D+00 RLast= 4.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-7.04754645D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487804D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 0.00000 0.00000 3.29373 R2 3.24114 -0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 -0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 -0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 -0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 -0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 0.00000 0.00000 -0.00000 -0.00000 2.80237 R24 2.78317 -0.00000 0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 -0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 0.00000 0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 -0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54470 R30 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 -0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 -0.00000 0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 -0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86620 -0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 -0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 -0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A11 2.12359 -0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 -0.00000 0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90441 0.00000 0.00000 -0.00000 -0.00000 1.90440 A18 1.95828 0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A20 1.90840 -0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 -0.00000 0.00000 0.00000 0.00000 2.01215 A23 2.00480 -0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11733 -0.00000 0.00000 -0.00000 -0.00000 2.11733 A25 2.10779 0.00000 0.00000 -0.00000 -0.00000 2.10779 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0.00000 0.00000 0.00000 3.13519 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 0.00000 0.00000 0.00000 0.00000 3.12396 D100 -0.01126 0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13370 0.00000 0.00000 0.00000 0.00000 3.13371 D104 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 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 0.000032 0.000004 NO Predicted change in Energy=-2.222374D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675985 5.266847 7.282245 2 9 0 -1.112112 8.030619 3.892249 3 9 0 3.895926 9.710000 3.958768 4 8 0 3.114754 5.646230 4.846703 5 1 0 3.306550 5.419895 3.914986 6 7 0 5.274078 7.430749 0.934983 7 7 0 4.410502 6.014518 2.459422 8 7 0 4.980438 7.078952 3.073779 9 7 0 2.050526 7.512674 8.466842 10 7 0 -0.484189 9.387391 15.401896 11 6 0 4.610229 6.276183 1.179758 12 6 0 5.484025 7.909621 2.148419 13 6 0 4.949459 7.185146 4.522134 14 6 0 3.544685 6.939805 5.041681 15 6 0 2.434318 8.036710 4.932854 16 6 0 1.071793 7.565205 4.585930 17 6 0 0.122049 8.444063 4.215704 18 6 0 0.362449 9.864353 4.399323 19 6 0 1.650035 10.255208 4.347626 20 6 0 2.671532 9.404775 4.441696 21 6 0 3.085511 7.562553 6.293822 22 6 0 2.306324 6.890287 7.353252 23 6 0 1.026420 5.483202 8.854808 24 6 0 1.324891 6.728189 9.334692 25 6 0 0.937756 7.281965 10.646719 26 6 0 0.400385 6.469927 11.652739 27 6 0 0.030950 7.006653 12.875466 28 6 0 0.201104 8.375256 13.112421 29 6 0 0.743919 9.195428 12.117791 30 6 0 1.108014 8.648374 10.897404 31 6 0 -0.177934 8.935559 14.378841 32 1 0 4.264329 5.609172 0.403776 33 1 0 5.980216 8.834830 2.399892 34 1 0 0.846365 6.508845 4.649436 35 1 0 -0.458751 10.489146 4.744750 36 1 0 3.720720 8.340008 6.705880 37 1 0 0.459406 4.694666 9.327263 38 1 0 0.277571 5.404647 11.490594 39 1 0 -0.383067 6.371220 13.650037 40 1 0 0.876390 10.255201 12.304016 41 1 0 1.529315 9.276661 10.121825 42 1 0 5.323227 8.167798 4.797211 43 1 0 5.598907 6.417465 4.951368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186906 0.000000 3 F 5.976224 5.282537 0.000000 4 O 2.854094 4.945977 4.232362 0.000000 5 H 3.744409 5.132345 4.330622 0.977809 0.000000 6 N 7.610288 7.063192 4.029586 4.811314 4.098185 7 N 5.594302 6.051192 4.021121 2.741115 1.921186 8 N 5.649276 6.220509 2.980232 2.945629 2.502400 9 N 2.566571 5.585467 5.343826 4.209703 5.164950 10 N 9.358096 11.606339 12.257025 11.762686 12.730272 11 C 6.846086 6.571213 4.474843 4.009959 3.148695 12 C 6.916761 6.823826 3.006790 4.244658 3.749786 13 C 4.691877 6.152579 2.793242 2.416558 2.486744 14 C 3.363176 4.919028 2.995005 1.377024 1.906903 15 C 3.710370 3.695953 2.425911 2.486927 2.940164 16 C 3.594108 2.338214 3.601279 2.814988 3.169646 17 C 4.681142 1.341161 3.988830 4.145155 4.401939 18 C 5.583339 2.407080 3.564180 5.056470 5.353085 19 C 5.787608 3.575699 2.343607 4.861806 5.129471 20 C 5.116862 4.062777 1.351120 3.806196 4.069390 21 C 2.869496 4.858671 3.274260 2.401521 3.209159 22 C 1.742964 4.996460 4.690431 2.912734 3.870940 23 C 1.715138 5.974081 7.076094 4.522458 5.441033 24 C 2.543880 6.103728 6.663481 4.951392 5.917078 25 C 3.990660 7.098261 7.705506 6.407428 7.375278 26 C 4.709116 8.059070 9.050639 7.373493 8.331937 27 C 6.084175 9.113357 10.087301 8.707562 9.671482 28 C 6.769670 9.319597 9.961056 9.179272 10.147451 29 C 6.299603 8.512413 8.761826 8.431274 9.386572 30 C 4.982639 7.374468 7.552760 7.046336 8.000675 31 C 8.201106 10.566940 11.214902 10.607692 11.575568 32 H 7.357312 6.851202 5.439713 4.589389 3.644415 33 H 7.422552 7.292119 2.745957 4.936084 4.594103 34 H 3.026965 2.593214 4.474846 2.434873 2.788860 35 H 6.186144 2.682907 4.493112 6.019482 6.368933 36 H 3.735968 5.600760 3.074769 3.328689 4.060503 37 H 2.447357 6.567924 8.110733 5.294504 6.158322 38 H 4.436750 8.158541 9.399839 7.228365 8.158724 39 H 6.782928 9.924693 11.107562 9.500477 10.454163 40 H 7.123286 8.925286 8.891457 9.047895 9.983070 41 H 4.915621 6.880216 6.616034 6.597011 7.520509 42 H 5.281409 6.500105 2.262424 3.352329 3.520835 43 H 4.705977 6.982963 3.837472 2.603224 2.706314 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193101 6.625938 6.152856 0.000000 10 N 15.693236 14.242258 13.681137 7.618026 0.000000 11 C 1.354117 1.321324 2.090169 7.821929 15.424069 12 C 1.321297 2.200134 1.341604 7.202010 14.610203 13 C 3.610174 2.432207 1.452574 4.906303 12.358949 14 C 4.482945 2.876432 2.439957 3.780531 11.382291 15 C 4.941093 3.756651 3.294873 3.593185 10.951843 16 C 5.568365 4.251311 4.219070 4.002768 11.078202 17 C 6.191392 5.232403 5.174115 4.760113 11.242254 18 C 6.484457 5.913644 5.553499 4.992465 11.045402 19 C 5.723408 5.400829 4.775236 4.964859 11.291807 20 C 4.792396 4.295028 3.551295 4.490823 11.405475 21 C 5.790022 4.342193 3.767399 2.407426 9.951372 22 C 7.091815 5.398528 5.049789 1.301108 8.877115 23 C 9.195606 7.255017 7.183383 2.306093 7.771036 24 C 9.308318 7.569654 7.258450 1.376635 6.866957 25 C 10.636901 8.983219 8.586846 2.458322 5.391331 26 C 11.812974 10.040195 9.744042 3.736338 4.832210 27 C 13.047811 11.342786 10.980698 4.875521 3.509434 28 C 13.225625 11.695235 11.193605 5.074034 2.595330 29 C 12.193918 10.809538 10.208904 4.227093 3.511474 30 C 10.866855 9.436269 8.869491 2.843550 4.834429 31 C 14.585137 13.101862 12.564244 6.476293 1.159563 32 H 2.149398 2.100321 3.130811 8.575387 16.179214 33 H 2.148496 3.228266 2.129973 7.348363 14.530863 34 H 5.852496 4.212315 4.460749 4.126774 11.210344 35 H 7.532161 6.996760 6.633728 5.386077 10.713976 36 H 6.045075 4.890410 4.045900 2.564180 9.715913 37 H 10.054730 8.032460 8.076548 3.348605 7.733900 38 H 11.852894 9.950635 9.785859 4.090259 5.633898 39 H 13.957023 12.179303 11.879618 5.838733 3.489487 40 H 12.512878 11.286690 10.589101 4.860448 3.493012 41 H 10.091021 8.812221 8.149548 2.474324 5.652045 42 H 3.932234 3.306802 2.067199 4.960439 12.152071 43 H 4.154950 2.790066 2.084565 5.113614 12.451428 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480340 2.538730 0.000000 14 C 4.060816 3.615598 1.517732 0.000000 15 C 4.681855 4.131578 2.686966 1.564595 0.000000 16 C 5.077806 5.052512 3.896769 2.591145 1.482953 17 C 5.836132 5.771488 4.998266 3.828769 2.454960 18 C 6.425278 5.926051 5.313558 4.369466 2.813819 19 C 5.884793 5.003776 4.510204 3.881148 2.424733 20 C 4.918015 3.924884 3.181536 2.682993 1.472789 21 C 5.489368 4.801842 2.599157 1.471908 1.581490 22 C 6.617940 6.182807 3.884370 2.622851 2.681230 23 C 8.507579 8.410316 6.087604 4.796175 4.887157 24 C 8.803448 8.386697 6.042103 4.837583 4.724324 25 C 10.204019 9.658345 7.322136 6.191091 5.954628 26 C 11.289094 10.874199 8.488294 7.335768 7.193646 27 C 12.581453 12.067349 9.695450 8.585976 8.361954 28 C 12.893213 12.179303 9.887177 8.853073 8.485705 29 C 11.962897 11.113517 8.911891 7.937471 7.471506 30 C 10.598370 9.810197 7.585631 6.568566 6.140772 31 C 14.290366 13.516417 11.247612 10.248096 9.841670 32 H 1.080138 3.134247 4.462507 4.878384 5.454761 33 H 3.148375 1.079563 2.878859 4.062263 4.430156 34 H 5.124399 5.452077 4.160406 2.760529 2.221777 35 H 7.493516 6.979360 6.341507 5.358497 3.797325 36 H 5.965620 4.905601 2.759030 2.181997 2.211434 37 H 9.279675 9.333731 7.032236 5.738102 5.863478 38 H 11.218058 10.984457 8.576488 7.390482 7.388049 39 H 13.433164 13.002948 10.602685 9.479152 9.311327 40 H 12.390450 11.395972 9.304451 8.417431 7.853844 41 H 9.922472 9.004650 6.886824 5.943944 5.411278 42 H 4.143976 2.666198 1.086726 2.175073 2.895061 43 H 3.901600 3.177460 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761751 2.373266 1.346595 0.000000 20 C 2.442127 2.733844 2.354755 1.332495 0.000000 21 C 2.640448 3.725284 4.037633 3.619207 2.644906 22 C 3.104457 4.126680 4.620543 4.559298 3.864348 23 C 4.749749 5.577263 6.283844 6.593605 6.128677 24 C 4.828602 5.531283 5.926186 6.116895 5.737505 25 C 6.068884 6.585879 6.784516 7.001863 6.783407 26 C 7.182632 7.699621 8.008471 8.321938 8.109906 27 C 8.373275 8.778720 8.951052 9.268149 9.157081 28 C 8.609026 8.897334 8.840900 9.080488 9.074382 29 C 7.713239 7.962050 7.756786 7.894279 7.917193 30 C 6.403848 6.757143 6.652783 6.765744 6.685275 31 C 9.966985 10.179436 10.037203 10.281450 10.348259 32 H 5.613266 6.302847 7.021084 6.631300 5.766142 33 H 5.521171 6.145567 6.051194 4.955968 3.929528 34 H 1.082010 2.111355 3.399436 3.843463 3.429402 35 H 3.304122 2.190795 1.088143 2.158567 3.326616 36 H 3.480133 4.377469 4.349922 3.676560 2.713126 37 H 5.576312 6.348214 7.142805 7.558704 7.137744 38 H 7.278268 7.885826 8.377488 8.742630 8.450978 39 H 9.257443 9.672562 9.916324 10.283663 10.164968 40 H 8.175764 8.322862 7.931019 7.993914 8.109367 41 H 5.812447 6.128285 5.869752 5.857772 5.795251 42 H 4.299122 5.240871 5.257940 4.248735 2.947539 43 H 4.684615 5.885939 6.293353 5.539528 4.213468 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423368 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092760 4.721747 3.032154 2.508934 1.400089 27 C 7.277184 5.973752 4.413338 3.780067 2.421860 28 C 7.448060 6.309130 5.212714 4.271647 2.796002 29 C 6.485981 5.518661 4.950503 3.764364 2.421356 30 C 5.126643 4.133744 3.767914 2.485200 1.399609 31 C 8.826254 7.727456 6.624513 5.707399 4.231769 32 H 6.316482 7.332820 9.050959 9.468566 10.898725 33 H 5.016044 6.466414 8.799969 8.614025 9.790197 34 H 2.971209 3.096385 4.332381 4.714735 6.047601 35 H 4.850398 5.234665 6.645133 6.196269 6.860720 36 H 1.085227 2.126334 4.476437 3.904947 4.939085 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288683 4.841546 2.741225 2.737984 2.161548 39 H 8.219745 6.866714 5.076362 4.654756 3.404989 40 H 6.946438 6.154464 5.889951 4.632262 3.404487 41 H 4.473647 3.736779 4.030951 2.675084 2.145756 42 H 2.759264 4.155368 6.491048 6.216743 7.364360 43 H 3.070923 4.102890 6.084187 6.130031 7.410176 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411825 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925188 13.244527 13.626103 12.746476 11.371688 33 H 11.060852 12.184976 12.180625 11.044745 9.796981 34 H 7.017597 8.281322 8.690338 7.937541 6.609323 35 H 8.038193 8.858674 8.655742 7.581679 6.610473 36 H 6.244457 7.311363 7.309769 6.235533 4.948757 37 H 2.926238 4.256595 5.285914 5.303287 4.303237 38 H 1.084525 2.131928 3.385364 3.870513 3.400482 39 H 2.147730 1.084042 2.155561 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084135 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609030 9.727006 9.768413 8.695802 7.430432 43 H 8.481494 9.702608 9.978578 9.090962 7.778202 31 32 33 34 35 31 C 0.000000 32 H 15.036655 0.000000 33 H 13.469528 4.163366 0.000000 34 H 10.079656 5.524266 6.068532 0.000000 35 H 9.762592 8.060129 7.049498 4.189893 0.000000 36 H 8.627196 6.889810 4.887914 3.980457 5.092427 37 H 6.626448 9.743838 9.777974 5.032202 7.444356 38 H 4.584407 11.783616 11.266196 6.953001 8.479429 39 H 2.673774 14.058536 13.157755 9.085223 9.811584 40 H 2.675435 13.216634 11.232015 8.522246 7.679833 41 H 4.599265 10.741100 8.923787 6.170435 5.859647 42 H 11.075191 5.193275 2.573656 4.776637 6.230785 43 H 11.339750 4.807809 3.535404 4.763000 7.301815 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585219 2.284105 0.000000 39 H 8.302922 4.712427 2.456400 0.000000 40 H 6.564854 6.320956 4.954605 4.299222 0.000000 41 H 4.165124 4.771866 4.293353 4.954500 2.479075 42 H 2.498139 7.499385 8.825816 10.684663 8.971272 43 H 3.209683 6.966417 8.491401 10.557130 9.544203 41 42 43 41 H 0.000000 42 H 6.631354 0.000000 43 H 7.174273 1.778604 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): 0.3240882 0.0641935 0.0618321 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 2862.2138150296 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 = 2862.1797228062 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000046 -0.000025 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1786. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3425 2688. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1786. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3001 2906. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001220 -0.000000115 0.000000054 2 9 -0.000000246 -0.000001762 0.000000007 3 9 -0.000001068 0.000000662 -0.000000095 4 8 0.000000999 0.000000265 0.000000116 5 1 0.000000985 0.000000599 -0.000000035 6 7 0.000000276 0.000001163 0.000000158 7 7 0.000000635 0.000000979 0.000000177 8 7 0.000000264 0.000001109 -0.000000299 9 7 0.000000104 0.000000075 0.000000106 10 7 -0.000000833 -0.000001063 0.000000035 11 6 0.000000521 0.000001203 -0.000000159 12 6 -0.000000409 0.000001868 -0.000000098 13 6 0.000000290 0.000001313 0.000000038 14 6 0.000000511 0.000000691 0.000000137 15 6 -0.000000489 -0.000000148 0.000000273 16 6 0.000000183 -0.000000767 -0.000000014 17 6 -0.000000469 -0.000001120 -0.000000100 18 6 -0.000001258 -0.000000779 -0.000000069 19 6 -0.000001599 -0.000000749 -0.000000026 20 6 -0.000000716 0.000000417 -0.000000164 21 6 -0.000000033 0.000000696 -0.000000287 22 6 0.000000266 -0.000000008 -0.000000035 23 6 0.000000904 -0.000000599 0.000000307 24 6 0.000000516 -0.000000403 -0.000000029 25 6 0.000000159 -0.000000629 -0.000000005 26 6 0.000000566 -0.000000806 0.000000215 27 6 0.000000378 -0.000001167 -0.000000083 28 6 -0.000000349 -0.000000679 0.000000126 29 6 -0.000000685 -0.000000477 -0.000000238 30 6 -0.000000501 -0.000000093 0.000000065 31 6 -0.000000540 -0.000000886 -0.000000248 32 1 0.000000965 0.000000825 0.000000143 33 1 -0.000000712 0.000001687 -0.000000129 34 1 0.000000535 -0.000000655 0.000000075 35 1 -0.000001468 -0.000001476 -0.000000052 36 1 -0.000000366 0.000000687 -0.000000035 37 1 0.000001553 -0.000000719 0.000000094 38 1 0.000001197 -0.000000710 0.000000133 39 1 0.000000742 -0.000001055 0.000000053 40 1 -0.000001309 -0.000000474 -0.000000111 41 1 -0.000000884 -0.000000228 0.000000037 42 1 -0.000000323 0.000001525 -0.000000098 43 1 0.000000491 0.000001801 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001868 RMS 0.000000711 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 0.000000070 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= -1.77D-11 DEPred=-2.22D-11 R= 7.98D-01 Trust test= 7.98D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-6.87593092D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487777D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 -0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 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-0.00717 D96 3.13519 0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 0.00000 -0.00000 -0.00000 -0.01126 D101 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 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 0.000025 0.000004 NO Predicted change in Energy=-1.746041D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675940 5.266865 7.282232 2 9 0 -1.112108 8.030613 3.892196 3 9 0 3.895926 9.709998 3.958762 4 8 0 3.114748 5.646232 4.846708 5 1 0 3.306541 5.419900 3.914989 6 7 0 5.274111 7.430740 0.934999 7 7 0 4.410502 6.014523 2.459431 8 7 0 4.980443 7.078952 3.073792 9 7 0 2.050512 7.512679 8.466842 10 7 0 -0.484140 9.387370 15.401926 11 6 0 4.610247 6.276182 1.179770 12 6 0 5.484048 7.909614 2.148436 13 6 0 4.949454 7.185149 4.522148 14 6 0 3.544677 6.939808 5.041685 15 6 0 2.434310 8.036711 4.932845 16 6 0 1.071789 7.565204 4.585906 17 6 0 0.122048 8.444059 4.215666 18 6 0 0.362443 9.864350 4.399286 19 6 0 1.650029 10.255204 4.347601 20 6 0 2.671528 9.404774 4.441682 21 6 0 3.085490 7.562561 6.293819 22 6 0 2.306299 6.890296 7.353247 23 6 0 1.026383 5.483217 8.854800 24 6 0 1.324873 6.728197 9.334690 25 6 0 0.937751 7.281968 10.646724 26 6 0 0.400406 6.469922 11.652751 27 6 0 0.030985 7.006643 12.875484 28 6 0 0.201126 8.375247 13.112438 29 6 0 0.743916 9.195427 12.117800 30 6 0 1.107998 8.648379 10.897407 31 6 0 -0.177896 8.935544 14.378865 32 1 0 4.264348 5.609173 0.403786 33 1 0 5.980246 8.834818 2.399912 34 1 0 0.846361 6.508844 4.649410 35 1 0 -0.458760 10.489143 4.744706 36 1 0 3.720697 8.340016 6.705880 37 1 0 0.459361 4.694685 9.327252 38 1 0 0.277604 5.404641 11.490607 39 1 0 -0.383012 6.371204 13.650062 40 1 0 0.876378 10.255201 12.304024 41 1 0 1.529280 9.276671 10.121822 42 1 0 5.323219 8.167802 4.797224 43 1 0 5.598899 6.417470 4.951389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186893 0.000000 3 F 5.976221 5.282534 0.000000 4 O 2.854097 4.945976 4.232361 0.000000 5 H 3.744410 5.132329 4.330616 0.977809 0.000000 6 N 7.610293 7.063190 4.029585 4.811318 4.098189 7 N 5.594303 6.051170 4.021109 2.741114 1.921186 8 N 5.649281 6.220501 2.980227 2.945630 2.502402 9 N 2.566571 5.585500 5.343833 4.209703 5.164949 10 N 9.358095 11.606421 12.257041 11.762684 12.730271 11 C 6.846089 6.571197 4.474834 4.009961 3.148697 12 C 6.916767 6.823827 3.006791 4.244661 3.749790 13 C 4.691884 6.152576 2.793240 2.416558 2.486747 14 C 3.363178 4.919027 2.995004 1.377024 1.906902 15 C 3.710363 3.695953 2.425912 2.486927 2.940156 16 C 3.594097 2.338214 3.601278 2.814987 3.169633 17 C 4.681129 1.341161 3.988829 4.145154 4.401924 18 C 5.583326 2.407081 3.564181 5.056470 5.353073 19 C 5.787595 3.575696 2.343607 4.861803 5.129459 20 C 5.116855 4.062777 1.351119 3.806196 4.069382 21 C 2.869497 4.858673 3.274261 2.401521 3.209157 22 C 1.742964 4.996469 4.690433 2.912735 3.870939 23 C 1.715139 5.974095 7.076096 4.522460 5.441035 24 C 2.543879 6.103762 6.663487 4.951393 5.917078 25 C 3.990660 7.098312 7.705515 6.407428 7.375277 26 C 4.709115 8.059135 9.050647 7.373489 8.331934 27 C 6.084174 9.113432 10.087311 8.707558 9.671478 28 C 6.769669 9.319669 9.961069 9.179271 10.147450 29 C 6.299602 8.512472 8.761841 8.431276 9.386573 30 C 4.982638 7.374516 7.552773 7.046339 8.000677 31 C 8.201104 10.567018 11.214916 10.607691 11.575567 32 H 7.357313 6.851180 5.439702 4.589391 3.644416 33 H 7.422560 7.292129 2.745969 4.936088 4.594108 34 H 3.026956 2.593213 4.474844 2.434873 2.788845 35 H 6.186127 2.682910 4.493112 6.019480 6.368920 36 H 3.735970 5.600764 3.074771 3.328689 4.060502 37 H 2.447358 6.567934 8.110735 5.294507 6.158324 38 H 4.436749 8.158608 9.399843 7.228357 8.158718 39 H 6.782927 9.924775 11.107572 9.500471 10.454158 40 H 7.123285 8.925341 8.891474 9.047899 9.983073 41 H 4.915620 6.880250 6.616048 6.597017 7.520513 42 H 5.281415 6.500103 2.262422 3.352329 3.520838 43 H 4.705989 6.982961 3.837469 2.603224 2.706322 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193105 6.625935 6.152854 0.000000 10 N 15.693242 14.242254 13.681131 7.618026 0.000000 11 C 1.354116 1.321324 2.090168 7.821930 15.424072 12 C 1.321297 2.200134 1.341604 7.202012 14.610203 13 C 3.610174 2.432207 1.452574 4.906298 12.358936 14 C 4.482949 2.876428 2.439957 3.780530 11.382290 15 C 4.941098 3.756642 3.294871 3.593194 10.951862 16 C 5.568367 4.251295 4.219065 4.002790 11.078244 17 C 6.191393 5.232384 5.174108 4.760141 11.242318 18 C 6.484460 5.913627 5.553494 4.992489 11.045465 19 C 5.723410 5.400812 4.775230 4.964875 11.291852 20 C 4.792398 4.295015 3.551290 4.490835 11.405502 21 C 5.790025 4.342189 3.767399 2.407426 9.951372 22 C 7.091819 5.398526 5.049790 1.301108 8.877114 23 C 9.195612 7.255018 7.183385 2.306094 7.771033 24 C 9.308322 7.569651 7.258448 1.376635 6.866956 25 C 10.636905 8.983216 8.586843 2.458322 5.391330 26 C 11.812975 10.040188 9.744034 3.736336 4.832209 27 C 13.047813 11.342779 10.980690 4.875519 3.509434 28 C 13.225630 11.695231 11.193600 5.074033 2.595330 29 C 12.193926 10.809537 10.208903 4.227094 3.511474 30 C 10.866864 9.436269 8.869492 2.843553 4.834429 31 C 14.585141 13.101857 12.564238 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575388 16.179219 33 H 2.148496 3.228266 2.129973 7.348367 14.530862 34 H 5.852497 4.212299 4.460744 4.126797 11.210385 35 H 7.532164 6.996743 6.633723 5.386100 10.714051 36 H 6.045077 4.890407 4.045900 2.564174 9.715905 37 H 10.054737 8.032462 8.076551 3.348605 7.733896 38 H 11.852891 9.950625 9.785847 4.090255 5.633898 39 H 13.957023 12.179294 11.879606 5.838730 3.489486 40 H 12.512888 11.286691 10.589103 4.860451 3.493012 41 H 10.091033 8.812223 8.149554 2.474330 5.652045 42 H 3.932233 3.306802 2.067198 4.960433 12.152056 43 H 4.154948 2.790073 2.084567 5.113604 12.451402 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060816 3.615601 1.517732 0.000000 15 C 4.681852 4.131584 2.686965 1.564595 0.000000 16 C 5.077797 5.052515 3.896768 2.591145 1.482953 17 C 5.836119 5.771492 4.998263 3.828768 2.454961 18 C 6.425268 5.926057 5.313557 4.369466 2.813820 19 C 5.884782 5.003780 4.510201 3.881146 2.424731 20 C 4.918007 3.924888 3.181534 2.682993 1.472790 21 C 5.489367 4.801846 2.599158 1.471908 1.581488 22 C 6.617940 6.182811 3.884370 2.622852 2.681231 23 C 8.507583 8.410321 6.087605 4.796176 4.887159 24 C 8.803450 8.386700 6.042099 4.837582 4.724331 25 C 10.204021 9.658346 7.322129 6.191090 5.954640 26 C 11.289093 10.874195 8.488280 7.335763 7.193659 27 C 12.581453 12.067345 9.695434 8.585972 8.361969 28 C 12.893215 12.179303 9.887166 8.853071 8.485721 29 C 11.962901 11.113522 8.911885 7.937473 7.471521 30 C 10.598374 9.810203 7.585629 6.568569 6.140785 31 C 14.290368 13.516417 11.247599 10.248094 9.841687 32 H 1.080138 3.134247 4.462508 4.878384 5.454756 33 H 3.148375 1.079562 2.878858 4.062268 4.430168 34 H 5.124390 5.452079 4.160404 2.760529 2.221777 35 H 7.493506 6.979366 6.341505 5.358496 3.797324 36 H 5.965619 4.905604 2.759031 2.181997 2.211434 37 H 9.279680 9.333737 7.032239 5.738104 5.863478 38 H 11.218054 10.984448 8.576469 7.390473 7.388059 39 H 13.433162 13.002942 10.602666 9.479146 9.311342 40 H 12.390456 11.395980 9.304449 8.417435 7.853861 41 H 9.922479 9.004661 6.886829 5.943950 5.411290 42 H 4.143975 2.666197 1.086726 2.175073 2.895060 43 H 3.901603 3.177456 1.093324 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761748 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640449 3.725285 4.037633 3.619205 2.644905 22 C 3.104463 4.126687 4.620548 4.559299 3.864350 23 C 4.749756 5.577273 6.283848 6.593606 6.128680 24 C 4.828621 5.531309 5.926208 6.116908 5.737514 25 C 6.068913 6.585919 6.784553 7.001887 6.783423 26 C 7.182666 7.699671 8.008517 8.321967 8.109923 27 C 8.373313 8.778776 8.951106 9.268185 9.157102 28 C 8.609064 8.897389 8.840954 9.080525 9.074404 29 C 7.713272 7.962097 7.756832 7.894312 7.917215 30 C 6.403876 6.757182 6.652820 6.765770 6.685293 31 C 9.967025 10.179495 10.037263 10.281492 10.348284 32 H 5.613254 6.302830 7.021070 6.631286 5.766132 33 H 5.521181 6.145579 6.051210 4.955983 3.929541 34 H 1.082010 2.111355 3.399435 3.843460 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377472 4.349924 3.676560 2.713127 37 H 5.576317 6.348220 7.142806 7.558703 7.137745 38 H 7.278301 7.885875 8.377532 8.742657 8.450992 39 H 9.257484 9.672623 9.916382 10.283701 10.164990 40 H 8.175795 8.322907 7.931064 7.993948 8.109390 41 H 5.812468 6.128313 5.869778 5.857793 5.795268 42 H 4.299121 5.240869 5.257939 4.248733 2.947537 43 H 4.684613 5.885937 6.293352 5.539525 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475790 0.000000 26 C 6.092757 4.721745 3.032155 2.508934 1.400089 27 C 7.277181 5.973751 4.413337 3.780066 2.421859 28 C 7.448059 6.309129 5.212713 4.271646 2.796001 29 C 6.485983 5.518662 4.950501 3.764364 2.421356 30 C 5.126646 4.133745 3.767911 2.485200 1.399609 31 C 8.826253 7.727455 6.624511 5.707398 4.231768 32 H 6.316480 7.332820 9.050962 9.468568 10.898728 33 H 5.016050 6.466420 8.799975 8.614029 9.790199 34 H 2.971212 3.096394 4.332392 4.714757 6.047631 35 H 4.850396 5.234666 6.645134 6.196290 6.860760 36 H 1.085227 2.126333 4.476436 3.904942 4.939079 37 H 4.931834 3.482611 1.080050 2.210053 2.943449 38 H 6.288676 4.841541 2.741227 2.737983 2.161548 39 H 8.219742 6.866711 5.076362 4.654755 3.404988 40 H 6.946442 6.154466 5.889948 4.632262 3.404487 41 H 4.473653 3.736783 4.030948 2.675085 2.145756 42 H 2.759265 4.155368 6.491049 6.216738 7.364352 43 H 3.070924 4.102890 6.084189 6.130023 7.410162 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925190 13.244529 13.626107 12.746481 11.371693 33 H 11.060849 12.184972 12.180626 11.044751 9.796989 34 H 7.017632 8.281361 8.690375 7.937573 6.609351 35 H 8.038245 8.858737 8.655804 7.581731 6.610512 36 H 6.244446 7.311352 7.309761 6.235529 4.948755 37 H 2.926240 4.256595 5.285911 5.303282 4.303232 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405001 3.871143 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609014 9.726989 9.768401 8.695795 7.430429 43 H 8.481470 9.702582 9.978556 9.090949 7.778193 31 32 33 34 35 31 C 0.000000 32 H 15.036659 0.000000 33 H 13.469527 4.163366 0.000000 34 H 10.079695 5.524253 6.068540 0.000000 35 H 9.762662 8.060114 7.049514 4.189892 0.000000 36 H 8.627188 6.889808 4.887919 3.980460 5.092426 37 H 6.626445 9.743842 9.777981 5.032211 7.444354 38 H 4.584407 11.783614 11.266187 6.953037 8.479479 39 H 2.673774 14.058538 13.157748 9.085264 9.811652 40 H 2.675435 13.216641 11.232025 8.522277 7.679883 41 H 4.599264 10.741106 8.923801 6.170456 5.859673 42 H 11.075176 5.193274 2.573655 4.776636 6.230783 43 H 11.339725 4.807813 3.535397 4.762999 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585205 2.284114 0.000000 39 H 8.302909 4.712429 2.456401 0.000000 40 H 6.564853 6.320950 4.954605 4.299223 0.000000 41 H 4.165128 4.771861 4.293353 4.954501 2.479074 42 H 2.498140 7.499387 8.825795 10.684642 8.971270 43 H 3.209684 6.966421 8.491371 10.557098 9.544194 41 42 43 41 H 0.000000 42 H 6.631358 0.000000 43 H 7.174274 1.778603 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): 0.3240874 0.0641934 0.0618321 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 2862.2131494114 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 = 2862.1790571947 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000036 0.000020 -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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2296. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1800 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2068 705. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001245 -0.000000309 0.000000184 2 9 -0.000000113 -0.000001763 0.000000088 3 9 -0.000001242 0.000000756 -0.000000073 4 8 0.000000941 0.000000458 0.000000035 5 1 0.000001103 0.000000436 0.000000109 6 7 -0.000000171 0.000001482 -0.000000304 7 7 0.000001011 0.000001174 0.000000062 8 7 0.000000150 0.000001190 0.000000076 9 7 -0.000000054 0.000000060 -0.000000111 10 7 -0.000000867 -0.000000990 -0.000000075 11 6 0.000000573 0.000000906 0.000000117 12 6 -0.000000218 0.000001350 0.000000228 13 6 0.000000187 0.000001344 -0.000000149 14 6 0.000000332 0.000000589 -0.000000043 15 6 0.000000008 0.000000240 -0.000000234 16 6 -0.000000131 -0.000000604 -0.000000026 17 6 -0.000000783 -0.000001030 0.000000019 18 6 -0.000001111 -0.000001236 -0.000000043 19 6 -0.000001200 -0.000000253 -0.000000081 20 6 -0.000001069 0.000000204 -0.000000102 21 6 0.000000063 0.000000356 0.000000091 22 6 0.000000378 0.000000097 0.000000104 23 6 0.000001170 -0.000000545 0.000000010 24 6 0.000000481 -0.000000353 0.000000013 25 6 0.000000231 -0.000000435 0.000000046 26 6 0.000000581 -0.000000713 0.000000109 27 6 0.000000329 -0.000000589 0.000000106 28 6 -0.000000374 -0.000000793 0.000000038 29 6 -0.000000841 -0.000000642 0.000000186 30 6 -0.000000437 -0.000000432 -0.000000038 31 6 -0.000000534 -0.000001060 -0.000000172 32 1 0.000000914 0.000000837 -0.000000022 33 1 -0.000000664 0.000001880 -0.000000097 34 1 0.000000505 -0.000000917 0.000000070 35 1 -0.000001538 -0.000001398 -0.000000084 36 1 -0.000000387 0.000000829 -0.000000039 37 1 0.000001509 -0.000000799 0.000000138 38 1 0.000001137 -0.000000837 0.000000068 39 1 0.000000652 -0.000001029 0.000000018 40 1 -0.000001269 -0.000000466 -0.000000090 41 1 -0.000000747 -0.000000201 -0.000000090 42 1 -0.000000320 0.000001530 -0.000000039 43 1 0.000000568 0.000001674 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001880 RMS 0.000000706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000438 RMS 0.000000103 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= 1.27D-11 DEPred=-1.75D-11 R=-7.29D-01 Trust test=-7.29D-01 RLast= 8.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-2.32366946D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487804D-03 Quartic linear search produced a step of -0.61907. Iteration 1 RMS(Cart)= 0.00001865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 -0.00000 0.00000 3.29372 R2 3.24114 -0.00000 -0.00000 0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 -0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 0.00000 2.55325 R5 1.84779 -0.00000 -0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 -0.00000 -0.00000 0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 0.00000 -0.00000 2.74497 R13 2.45874 -0.00000 -0.00000 0.00000 -0.00000 2.45874 R14 2.60146 0.00000 -0.00000 0.00000 0.00000 2.60146 R15 2.19126 -0.00000 -0.00000 0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86810 -0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 -0.00000 0.00000 -0.00000 0.00000 2.05362 R20 2.06608 -0.00000 0.00000 -0.00000 0.00000 2.06608 R21 2.95666 0.00000 0.00000 -0.00000 -0.00000 2.95666 R22 2.78150 0.00000 -0.00000 0.00000 -0.00000 2.78150 R23 2.80238 0.00000 -0.00000 0.00000 -0.00000 2.80238 R24 2.78317 -0.00000 -0.00000 0.00000 -0.00000 2.78317 R25 2.98858 -0.00000 0.00000 -0.00000 0.00000 2.98858 R26 2.54340 0.00000 -0.00000 0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 -0.00000 -0.00000 0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 -0.00000 0.00000 2.54469 R30 2.05629 0.00000 0.00000 -0.00000 0.00000 2.05629 R31 2.51805 -0.00000 0.00000 -0.00000 0.00000 2.51805 R32 2.79109 0.00000 -0.00000 0.00000 -0.00000 2.79109 R33 2.05078 0.00000 0.00000 -0.00000 0.00000 2.05078 R34 2.58372 0.00000 0.00000 -0.00000 0.00000 2.58372 R35 2.04100 0.00000 0.00000 -0.00000 0.00000 2.04100 R36 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 0.00000 -0.00000 0.00000 0.00000 2.64578 R38 2.64488 -0.00000 -0.00000 0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 -0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 -0.00000 0.00000 2.04946 R41 2.64438 -0.00000 -0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 -0.00000 0.00000 -0.00000 0.00000 2.04854 R43 2.64333 -0.00000 -0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 0.00000 0.00000 -0.00000 0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 0.00000 2.04872 R47 2.04733 0.00000 0.00000 -0.00000 0.00000 2.04733 A1 1.55291 -0.00000 -0.00000 0.00000 -0.00000 1.55291 A2 1.86620 0.00000 0.00000 -0.00000 0.00000 1.86620 A3 1.79354 -0.00000 -0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 -0.00000 -0.00000 0.00000 -0.00000 1.90881 A6 2.09514 0.00000 -0.00000 0.00000 -0.00000 2.09514 A7 2.27901 0.00000 0.00000 -0.00000 0.00000 2.27901 A8 1.95045 -0.00000 0.00000 -0.00000 0.00000 1.95045 A9 2.00206 -0.00000 -0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 -0.00000 -0.00000 0.00000 -0.00000 2.15754 A11 2.12358 0.00000 0.00000 -0.00000 0.00000 2.12359 A12 1.92772 0.00000 0.00000 -0.00000 0.00000 1.92772 A13 2.21125 -0.00000 -0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 0.00000 -0.00000 0.00000 -0.00000 2.14420 A15 1.92756 -0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 0.00000 0.00000 -0.00000 0.00000 1.88721 A17 1.90441 0.00000 -0.00000 0.00000 -0.00000 1.90440 A18 1.95828 0.00000 -0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A20 1.90840 -0.00000 0.00000 -0.00000 0.00000 1.90840 A21 1.97400 0.00000 -0.00000 0.00000 -0.00000 1.97400 A22 2.01215 -0.00000 0.00000 0.00000 0.00000 2.01215 A23 2.00480 -0.00000 -0.00000 -0.00000 -0.00000 2.00480 A24 2.11732 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 -0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.786616D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675972 5.266853 7.282241 2 9 0 -1.112111 8.030617 3.892236 3 9 0 3.895926 9.709999 3.958764 4 8 0 3.114753 5.646230 4.846705 5 1 0 3.306546 5.419897 3.914987 6 7 0 5.274087 7.430746 0.934986 7 7 0 4.410500 6.014521 2.459424 8 7 0 4.980439 7.078953 3.073782 9 7 0 2.050523 7.512675 8.466842 10 7 0 -0.484178 9.387386 15.401903 11 6 0 4.610232 6.276184 1.179761 12 6 0 5.484032 7.909619 2.148423 13 6 0 4.949459 7.185147 4.522137 14 6 0 3.544684 6.939806 5.041683 15 6 0 2.434317 8.036709 4.932852 16 6 0 1.071793 7.565204 4.585924 17 6 0 0.122049 8.444061 4.215695 18 6 0 0.362448 9.864352 4.399316 19 6 0 1.650034 10.255206 4.347621 20 6 0 2.671532 9.404774 4.441692 21 6 0 3.085506 7.562555 6.293821 22 6 0 2.306318 6.890289 7.353251 23 6 0 1.026409 5.483206 8.854806 24 6 0 1.324887 6.728191 9.334691 25 6 0 0.937755 7.281966 10.646720 26 6 0 0.400392 6.469926 11.652742 27 6 0 0.030960 7.006651 12.875471 28 6 0 0.201109 8.375254 13.112425 29 6 0 0.743917 9.195428 12.117793 30 6 0 1.108009 8.648376 10.897404 31 6 0 -0.177925 8.935555 14.378846 32 1 0 4.264331 5.609174 0.403778 33 1 0 5.980227 8.834825 2.399897 34 1 0 0.846365 6.508844 4.649428 35 1 0 -0.458753 10.489144 4.744743 36 1 0 3.720715 8.340010 6.705880 37 1 0 0.459392 4.694672 9.327260 38 1 0 0.277582 5.404645 11.490598 39 1 0 -0.383051 6.371216 13.650044 40 1 0 0.876384 10.255202 12.304017 41 1 0 1.529305 9.276664 10.121824 42 1 0 5.323225 8.167799 4.797214 43 1 0 5.598906 6.417467 4.951373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186900 0.000000 3 F 5.976223 5.282536 0.000000 4 O 2.854095 4.945977 4.232362 0.000000 5 H 3.744409 5.132339 4.330619 0.977809 0.000000 6 N 7.610289 7.063192 4.029584 4.811316 4.098187 7 N 5.594302 6.051183 4.021115 2.741114 1.921186 8 N 5.649278 6.220506 2.980229 2.945630 2.502401 9 N 2.566571 5.585476 5.343830 4.209703 5.164950 10 N 9.358095 11.606358 12.257031 11.762685 12.730271 11 C 6.846086 6.571207 4.474838 4.009960 3.148696 12 C 6.916764 6.823827 3.006789 4.244659 3.749788 13 C 4.691880 6.152578 2.793241 2.416558 2.486746 14 C 3.363177 4.919028 2.995005 1.377024 1.906902 15 C 3.710367 3.695953 2.425911 2.486927 2.940160 16 C 3.594103 2.338214 3.601278 2.814988 3.169640 17 C 4.681136 1.341161 3.988829 4.145155 4.401933 18 C 5.583333 2.407080 3.564180 5.056470 5.353080 19 C 5.787602 3.575698 2.343607 4.861805 5.129466 20 C 5.116859 4.062777 1.351119 3.806196 4.069386 21 C 2.869497 4.858671 3.274261 2.401521 3.209158 22 C 1.742964 4.996461 4.690433 2.912735 3.870939 23 C 1.715139 5.974083 7.076095 4.522459 5.441033 24 C 2.543880 6.103736 6.663484 4.951392 5.917078 25 C 3.990660 7.098273 7.705510 6.407428 7.375277 26 C 4.709115 8.059087 9.050643 7.373492 8.331936 27 C 6.084175 9.113376 10.087305 8.707561 9.671480 28 C 6.769670 9.319614 9.961061 9.179272 10.147450 29 C 6.299602 8.512427 8.761832 8.431275 9.386572 30 C 4.982639 7.374479 7.552765 7.046337 8.000675 31 C 8.201105 10.566959 11.214907 10.607691 11.575567 32 H 7.357312 6.851193 5.439707 4.589390 3.644415 33 H 7.422555 7.292124 2.745961 4.936086 4.594105 34 H 3.026961 2.593214 4.474845 2.434874 2.788853 35 H 6.186136 2.682909 4.493112 6.019481 6.368927 36 H 3.735968 5.600761 3.074771 3.328689 4.060503 37 H 2.447357 6.567924 8.110734 5.294505 6.158322 38 H 4.436750 8.158558 9.399841 7.228362 8.158722 39 H 6.782928 9.924714 11.107566 9.500475 10.454161 40 H 7.123286 8.925298 8.891464 9.047896 9.983070 41 H 4.915621 6.880223 6.616040 6.597013 7.520509 42 H 5.281412 6.500104 2.262423 3.352329 3.520837 43 H 4.705982 6.982963 3.837471 2.603224 2.706318 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193102 6.625936 6.152855 0.000000 10 N 15.693238 14.242256 13.681136 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821929 15.424069 12 C 1.321297 2.200134 1.341604 7.202011 14.610203 13 C 3.610174 2.432207 1.452574 4.906302 12.358947 14 C 4.482947 2.876430 2.439957 3.780531 11.382291 15 C 4.941094 3.756646 3.294871 3.593188 10.951848 16 C 5.568366 4.251304 4.219068 4.002774 11.078213 17 C 6.191393 5.232396 5.174113 4.760120 11.242269 18 C 6.484459 5.913637 5.553497 4.992470 11.045415 19 C 5.723409 5.400822 4.775233 4.964862 11.291817 20 C 4.792396 4.295022 3.551292 4.490827 11.405482 21 C 5.790023 4.342191 3.767399 2.407426 9.951372 22 C 7.091817 5.398527 5.049790 1.301108 8.877114 23 C 9.195608 7.255017 7.183384 2.306094 7.771034 24 C 9.308319 7.569653 7.258450 1.376635 6.866956 25 C 10.636902 8.983218 8.586846 2.458322 5.391331 26 C 11.812974 10.040192 9.744040 3.736337 4.832209 27 C 13.047812 11.342783 10.980696 4.875521 3.509434 28 C 13.225627 11.695233 11.193604 5.074033 2.595330 29 C 12.193920 10.809537 10.208904 4.227093 3.511473 30 C 10.866858 9.436268 8.869492 2.843551 4.834429 31 C 14.585138 13.101859 12.564242 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575387 16.179214 33 H 2.148496 3.228266 2.129973 7.348366 14.530864 34 H 5.852496 4.212308 4.460746 4.126781 11.210355 35 H 7.532163 6.996753 6.633726 5.386080 10.713990 36 H 6.045076 4.890409 4.045901 2.564178 9.715911 37 H 10.054732 8.032461 8.076549 3.348605 7.733898 38 H 11.852893 9.950632 9.785856 4.090258 5.633898 39 H 13.957023 12.179300 11.879615 5.838732 3.489487 40 H 12.512881 11.286690 10.589102 4.860449 3.493012 41 H 10.091025 8.812221 8.149550 2.474326 5.652045 42 H 3.932234 3.306802 2.067198 4.960437 12.152068 43 H 4.154949 2.790069 2.084566 5.113612 12.451422 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480340 2.538729 0.000000 14 C 4.060816 3.615599 1.517732 0.000000 15 C 4.681853 4.131580 2.686965 1.564595 0.000000 16 C 5.077802 5.052513 3.896769 2.591145 1.482953 17 C 5.836127 5.771490 4.998265 3.828769 2.454961 18 C 6.425275 5.926054 5.313557 4.369466 2.813819 19 C 5.884788 5.003778 4.510202 3.881147 2.424732 20 C 4.918011 3.924886 3.181535 2.682993 1.472789 21 C 5.489367 4.801843 2.599157 1.471908 1.581489 22 C 6.617939 6.182809 3.884371 2.622851 2.681230 23 C 8.507580 8.410318 6.087605 4.796175 4.887157 24 C 8.803448 8.386698 6.042103 4.837583 4.724325 25 C 10.204019 9.658346 7.322135 6.191091 5.954631 26 C 11.289093 10.874198 8.488290 7.335766 7.193649 27 C 12.581453 12.067348 9.695446 8.585975 8.361958 28 C 12.893213 12.179303 9.887175 8.853072 8.485709 29 C 11.962898 11.113520 8.911890 7.937472 7.471510 30 C 10.598371 9.810199 7.585632 6.568567 6.140775 31 C 14.290366 13.516418 11.247609 10.248095 9.841674 32 H 1.080138 3.134247 4.462507 4.878384 5.454758 33 H 3.148375 1.079562 2.878858 4.062265 4.430161 34 H 5.124395 5.452078 4.160405 2.760529 2.221777 35 H 7.493513 6.979363 6.341506 5.358496 3.797324 36 H 5.965619 4.905603 2.759031 2.181997 2.211434 37 H 9.279676 9.333733 7.032237 5.738103 5.863477 38 H 11.218057 10.984455 8.576483 7.390479 7.388052 39 H 13.433163 13.002947 10.602680 9.479150 9.311331 40 H 12.390451 11.395975 9.304452 8.417433 7.853849 41 H 9.922473 9.004654 6.886827 5.943946 5.411281 42 H 4.143976 2.666197 1.086726 2.175073 2.895060 43 H 3.901602 3.177458 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761750 2.373265 1.346594 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640448 3.725284 4.037631 3.619205 2.644906 22 C 3.104459 4.126681 4.620542 4.559297 3.864348 23 C 4.749750 5.577264 6.283842 6.593603 6.128678 24 C 4.828607 5.531288 5.926190 6.116897 5.737507 25 C 6.068892 6.585888 6.784524 7.001868 6.783412 26 C 7.182641 7.699633 8.008481 8.321944 8.109911 27 C 8.373285 8.778734 8.951064 9.268157 9.157087 28 C 8.609036 8.897347 8.840912 9.080495 9.074388 29 C 7.713248 7.962061 7.756795 7.894286 7.917199 30 C 6.403855 6.757152 6.652790 6.765749 6.685280 31 C 9.966995 10.179450 10.037216 10.281459 10.348266 32 H 5.613260 6.302840 7.021079 6.631294 5.766137 33 H 5.521175 6.145572 6.051201 4.955974 3.929533 34 H 1.082010 2.111355 3.399436 3.843462 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480134 4.377470 4.349921 3.676559 2.713127 37 H 5.576312 6.348213 7.142802 7.558701 7.137744 38 H 7.278277 7.885839 8.377498 8.742636 8.450982 39 H 9.257454 9.672577 9.916337 10.283671 10.164974 40 H 8.175772 8.322872 7.931027 7.993921 8.109373 41 H 5.812452 6.128291 5.869755 5.857776 5.795256 42 H 4.299121 5.240870 5.257939 4.248734 2.947538 43 H 4.684614 5.885938 6.293352 5.539527 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032154 2.508934 1.400089 27 C 7.277183 5.973752 4.413338 3.780067 2.421860 28 C 7.448059 6.309130 5.212714 4.271647 2.796002 29 C 6.485982 5.518661 4.950503 3.764364 2.421356 30 C 5.126644 4.133744 3.767913 2.485200 1.399609 31 C 8.826253 7.727456 6.624512 5.707399 4.231768 32 H 6.316481 7.332819 9.050960 9.468566 10.898725 33 H 5.016047 6.466416 8.799972 8.614028 9.790199 34 H 2.971210 3.096388 4.332384 4.714742 6.047610 35 H 4.850396 5.234662 6.645128 6.196270 6.860726 36 H 1.085227 2.126334 4.476437 3.904945 4.939083 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288681 4.841544 2.741225 2.737984 2.161548 39 H 8.219744 6.866713 5.076362 4.654756 3.404988 40 H 6.946439 6.154465 5.889950 4.632262 3.404487 41 H 4.473649 3.736781 4.030950 2.675084 2.145756 42 H 2.759264 4.155368 6.491049 6.216742 7.364359 43 H 3.070924 4.102891 6.084189 6.130030 7.410174 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925188 13.244527 13.626103 12.746476 11.371689 33 H 11.060852 12.184976 12.180627 11.044748 9.796984 34 H 7.017607 8.281333 8.690349 7.937550 6.609331 35 H 8.038203 8.858686 8.655753 7.581687 6.610478 36 H 6.244454 7.311360 7.309766 6.235532 4.948757 37 H 2.926239 4.256595 5.285912 5.303285 4.303235 38 H 1.084525 2.131928 3.385364 3.870513 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609026 9.727002 9.768411 8.695801 7.430433 43 H 8.481489 9.702602 9.978573 9.090960 7.778201 31 32 33 34 35 31 C 0.000000 32 H 15.036654 0.000000 33 H 13.469529 4.163366 0.000000 34 H 10.079666 5.524260 6.068535 0.000000 35 H 9.762605 8.060124 7.049505 4.189893 0.000000 36 H 8.627194 6.889809 4.887917 3.980459 5.092424 37 H 6.626446 9.743839 9.777977 5.032204 7.444350 38 H 4.584407 11.783615 11.266195 6.953012 8.479438 39 H 2.673774 14.058536 13.157754 9.085235 9.811598 40 H 2.675435 13.216635 11.232020 8.522255 7.679840 41 H 4.599264 10.741101 8.923793 6.170441 5.859648 42 H 11.075188 5.193274 2.573656 4.776636 6.230783 43 H 11.339744 4.807811 3.535401 4.763000 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585215 2.284108 0.000000 39 H 8.302918 4.712428 2.456400 0.000000 40 H 6.564854 6.320954 4.954605 4.299222 0.000000 41 H 4.165125 4.771865 4.293353 4.954500 2.479074 42 H 2.498140 7.499387 8.825810 10.684657 8.971273 43 H 3.209684 6.966420 8.491393 10.557122 9.544202 41 42 43 41 H 0.000000 42 H 6.631356 0.000000 43 H 7.174275 1.778603 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): 0.3240881 0.0641935 0.0618321 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 2862.2137771621 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 = 2862.1796849349 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000006 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000026 -0.000015 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2107 371. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 3421 2678. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001174 -0.000000130 0.000000060 2 9 -0.000000274 -0.000001796 -0.000000026 3 9 -0.000001104 0.000000735 -0.000000104 4 8 0.000000977 0.000000392 0.000000129 5 1 0.000001068 0.000000510 -0.000000007 6 7 0.000000130 0.000001178 0.000000108 7 7 0.000000627 0.000000929 0.000000052 8 7 0.000000231 0.000001242 -0.000000014 9 7 0.000000133 -0.000000014 -0.000000014 10 7 -0.000000768 -0.000001081 -0.000000025 11 6 0.000000680 0.000001182 -0.000000120 12 6 -0.000000307 0.000001681 -0.000000228 13 6 0.000000142 0.000001327 0.000000081 14 6 0.000000385 0.000000663 0.000000073 15 6 -0.000000357 -0.000000033 0.000000143 16 6 0.000000036 -0.000000653 -0.000000019 17 6 -0.000000417 -0.000001134 -0.000000017 18 6 -0.000001230 -0.000000915 -0.000000082 19 6 -0.000001535 -0.000000542 -0.000000068 20 6 -0.000000799 0.000000269 -0.000000083 21 6 -0.000000009 0.000000534 -0.000000112 22 6 0.000000341 0.000000080 -0.000000019 23 6 0.000000988 -0.000000553 0.000000159 24 6 0.000000494 -0.000000354 0.000000056 25 6 0.000000170 -0.000000531 0.000000022 26 6 0.000000581 -0.000000749 0.000000091 27 6 0.000000369 -0.000001036 -0.000000019 28 6 -0.000000304 -0.000000753 0.000000022 29 6 -0.000000684 -0.000000493 -0.000000156 30 6 -0.000000492 -0.000000305 -0.000000017 31 6 -0.000000663 -0.000000829 0.000000026 32 1 0.000000968 0.000000834 0.000000111 33 1 -0.000000697 0.000001756 -0.000000093 34 1 0.000000530 -0.000000732 0.000000045 35 1 -0.000001487 -0.000001443 -0.000000058 36 1 -0.000000390 0.000000738 -0.000000048 37 1 0.000001506 -0.000000769 0.000000123 38 1 0.000001159 -0.000000765 0.000000106 39 1 0.000000703 -0.000001059 0.000000082 40 1 -0.000001279 -0.000000446 -0.000000076 41 1 -0.000000840 -0.000000210 -0.000000023 42 1 -0.000000312 0.000001554 -0.000000080 43 1 0.000000558 0.000001718 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001796 RMS 0.000000700 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 0.000000069 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= 4.55D-13 DEPred=-3.79D-11 R=-1.20D-02 Trust test=-1.20D-02 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-9.39106289D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487791D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 -0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 -0.00000 0.00000 -0.00000 -0.00000 2.95665 R22 2.78150 -0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80238 -0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 -0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 0.00000 0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 -0.00000 0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 -0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54469 -0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 -0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 0.00000 0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 -0.00000 0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09514 A7 2.27901 0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12358 A12 1.92772 -0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 -0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90440 -0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 -0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 0.00000 0.00000 0.00000 0.00000 1.97400 A22 2.01215 -0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 0.00000 0.00000 -0.00000 -0.00000 2.00480 A24 2.11732 0.00000 0.00000 0.00000 0.00000 2.11732 A25 2.10779 -0.00000 0.00000 0.00000 0.00000 2.10779 A26 2.03243 0.00000 0.00000 0.00000 0.00000 2.03244 A27 2.16533 -0.00000 0.00000 -0.00000 -0.00000 2.16532 A28 1.94476 -0.00000 0.00000 -0.00000 -0.00000 1.94476 A29 2.07638 0.00000 0.00000 0.00000 0.00000 2.07638 A30 2.09343 -0.00000 0.00000 -0.00000 -0.00000 2.09343 A31 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A32 2.08071 -0.00000 0.00000 0.00000 0.00000 2.08071 A33 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A34 2.11110 0.00000 0.00000 0.00000 0.00000 2.11110 A35 2.07641 0.00000 0.00000 0.00000 0.00000 2.07641 A36 2.07951 -0.00000 0.00000 -0.00000 -0.00000 2.07951 A37 2.02342 -0.00000 0.00000 -0.00000 -0.00000 2.02342 A38 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 A39 2.17382 0.00000 0.00000 0.00000 0.00000 2.17382 A40 2.14725 0.00000 0.00000 0.00000 0.00000 2.14725 A41 2.06576 0.00000 0.00000 0.00000 0.00000 2.06576 A42 2.12385 0.00000 0.00000 0.00000 0.00000 2.12386 A43 2.08623 -0.00000 0.00000 -0.00000 -0.00000 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-2.01165 D59 -0.21402 -0.00000 0.00000 0.00000 0.00000 -0.21401 D60 -2.55878 -0.00000 0.00000 -0.00000 -0.00000 -2.55878 D61 2.28536 -0.00000 0.00000 0.00000 0.00000 2.28536 D62 -0.05941 -0.00000 0.00000 -0.00000 -0.00000 -0.05941 D63 3.13514 -0.00000 0.00000 -0.00000 -0.00000 3.13514 D64 -0.20060 -0.00000 0.00000 0.00000 0.00000 -0.20060 D65 -0.02372 -0.00000 0.00000 0.00000 0.00000 -0.02372 D66 2.92372 -0.00000 0.00000 0.00000 0.00000 2.92372 D67 -2.82753 0.00000 0.00000 0.00000 0.00000 -2.82753 D68 0.50822 0.00000 0.00000 0.00001 0.00001 0.50822 D69 0.50432 0.00000 0.00000 0.00000 0.00000 0.50433 D70 -2.44312 0.00000 0.00000 0.00000 0.00000 -2.44311 D71 -0.26954 0.00000 0.00000 -0.00000 -0.00000 -0.26954 D72 2.66466 -0.00000 0.00000 -0.00000 -0.00000 2.66466 D73 2.75024 -0.00000 0.00000 -0.00001 -0.00001 2.75023 D74 -0.25929 -0.00000 0.00000 -0.00000 -0.00000 -0.25929 D75 -0.08366 -0.00000 0.00000 -0.00003 -0.00003 -0.08369 D76 3.04325 -0.00000 0.00000 -0.00003 -0.00003 3.04322 D77 1.24515 -0.00000 0.00000 -0.00003 -0.00003 1.24513 D78 -1.91112 -0.00000 0.00000 -0.00003 -0.00003 -1.91115 D79 -2.69729 -0.00000 0.00000 -0.00002 -0.00002 -2.69731 D80 0.42962 -0.00000 0.00000 -0.00003 -0.00003 0.42960 D81 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D82 3.13985 0.00000 0.00000 0.00000 0.00000 3.13985 D83 -3.12008 -0.00000 0.00000 0.00000 0.00000 -3.12008 D84 0.01057 0.00000 0.00000 0.00000 0.00000 0.01057 D85 -2.95257 0.00000 0.00000 0.00002 0.00002 -2.95256 D86 0.18974 -0.00000 0.00000 0.00002 0.00002 0.18976 D87 0.20042 -0.00000 0.00000 0.00002 0.00002 0.20043 D88 -2.94045 -0.00000 0.00000 0.00001 0.00001 -2.94044 D89 -3.13180 -0.00000 0.00000 -0.00000 -0.00000 -3.13180 D90 0.02286 -0.00000 0.00000 -0.00000 -0.00000 0.02285 D91 0.00907 -0.00000 0.00000 -0.00000 -0.00000 0.00907 D92 -3.11946 0.00000 0.00000 0.00000 0.00000 -3.11946 D93 3.13372 0.00000 0.00000 0.00000 0.00000 3.13372 D94 -0.00710 0.00000 0.00000 0.00000 0.00000 -0.00710 D95 -0.00717 0.00000 0.00000 0.00000 0.00000 -0.00717 D96 3.13519 -0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 0.00000 -0.00000 -0.00000 -0.01126 D101 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 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 0.000033 0.000004 NO Predicted change in Energy=-2.055735D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675914 5.266877 7.282223 2 9 0 -1.112113 8.030602 3.892170 3 9 0 3.895914 9.710000 3.958750 4 8 0 3.114748 5.646235 4.846710 5 1 0 3.306545 5.419901 3.914993 6 7 0 5.274135 7.430732 0.935009 7 7 0 4.410514 6.014522 2.459441 8 7 0 4.980449 7.078955 3.073801 9 7 0 2.050502 7.512684 8.466840 10 7 0 -0.484102 9.387358 15.401946 11 6 0 4.610270 6.276176 1.179779 12 6 0 5.484062 7.909613 2.148446 13 6 0 4.949450 7.185158 4.522156 14 6 0 3.544671 6.939813 5.041686 15 6 0 2.434301 8.036711 4.932836 16 6 0 1.071783 7.565199 4.585890 17 6 0 0.122041 8.444052 4.215647 18 6 0 0.362431 9.864344 4.399268 19 6 0 1.650016 10.255200 4.347587 20 6 0 2.671517 9.404774 4.441671 21 6 0 3.085475 7.562568 6.293815 22 6 0 2.306282 6.890304 7.353242 23 6 0 1.026362 5.483226 8.854793 24 6 0 1.324861 6.728202 9.334687 25 6 0 0.937747 7.281970 10.646725 26 6 0 0.400400 6.469923 11.652750 27 6 0 0.030989 7.006640 12.875488 28 6 0 0.201144 8.375242 13.112449 29 6 0 0.743936 9.195422 12.117813 30 6 0 1.108007 8.648378 10.897415 31 6 0 -0.177867 8.935535 14.378881 32 1 0 4.264378 5.609162 0.403796 33 1 0 5.980258 8.834818 2.399921 34 1 0 0.846359 6.508839 4.649392 35 1 0 -0.458775 10.489134 4.744687 36 1 0 3.720676 8.340027 6.705878 37 1 0 0.459337 4.694696 9.327244 38 1 0 0.277588 5.404644 11.490601 39 1 0 -0.383009 6.371201 13.650064 40 1 0 0.876408 10.255195 12.304042 41 1 0 1.529292 9.276671 10.121832 42 1 0 5.323209 8.167814 4.797231 43 1 0 5.598896 6.417483 4.951405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186881 0.000000 3 F 5.976221 5.282532 0.000000 4 O 2.854098 4.945978 4.232361 0.000000 5 H 3.744411 5.132330 4.330614 0.977809 0.000000 6 N 7.610296 7.063201 4.029587 4.811320 4.098190 7 N 5.594304 6.051173 4.021106 2.741113 1.921186 8 N 5.649283 6.220504 2.980226 2.945630 2.502403 9 N 2.566571 5.585515 5.343840 4.209702 5.164949 10 N 9.358095 11.606470 12.257054 11.762683 12.730271 11 C 6.846090 6.571205 4.474833 4.009962 3.148698 12 C 6.916770 6.823835 3.006794 4.244662 3.749791 13 C 4.691888 6.152577 2.793241 2.416558 2.486748 14 C 3.363180 4.919028 2.995005 1.377024 1.906901 15 C 3.710358 3.695953 2.425912 2.486927 2.940155 16 C 3.594089 2.338214 3.601276 2.814988 3.169632 17 C 4.681117 1.341161 3.988827 4.145156 4.401925 18 C 5.583312 2.407081 3.564180 5.056471 5.353074 19 C 5.787585 3.575695 2.343608 4.861803 5.129458 20 C 5.116851 4.062777 1.351119 3.806196 4.069381 21 C 2.869497 4.858672 3.274264 2.401521 3.209157 22 C 1.742964 4.996471 4.690436 2.912735 3.870939 23 C 1.715139 5.974096 7.076099 4.522461 5.441036 24 C 2.543879 6.103776 6.663493 4.951393 5.917078 25 C 3.990660 7.098337 7.705523 6.407428 7.375277 26 C 4.709115 8.059157 9.050655 7.373488 8.331933 27 C 6.084174 9.113462 10.087320 8.707557 9.671478 28 C 6.769669 9.319708 9.961080 9.179270 10.147450 29 C 6.299602 8.512516 8.761853 8.431276 9.386574 30 C 4.982638 7.374554 7.552784 7.046340 8.000678 31 C 8.201104 10.567063 11.214928 10.607690 11.575567 32 H 7.357314 6.851188 5.439700 4.589391 3.644416 33 H 7.422563 7.292139 2.745975 4.936090 4.594109 34 H 3.026952 2.593213 4.474841 2.434874 2.788843 35 H 6.186110 2.682912 4.493113 6.019480 6.368920 36 H 3.735971 5.600763 3.074776 3.328689 4.060502 37 H 2.447358 6.567934 8.110738 5.294508 6.158326 38 H 4.436749 8.158620 9.399849 7.228356 8.158716 39 H 6.782927 9.924803 11.107580 9.500470 10.454157 40 H 7.123285 8.925392 8.891488 9.047899 9.983074 41 H 4.915621 6.880290 6.616060 6.597018 7.520515 42 H 5.281419 6.500102 2.262423 3.352329 3.520838 43 H 4.705996 6.982963 3.837470 2.603225 2.706325 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193108 6.625934 6.152852 0.000000 10 N 15.693246 14.242252 13.681126 7.618025 0.000000 11 C 1.354116 1.321324 2.090168 7.821932 15.424075 12 C 1.321297 2.200134 1.341604 7.202013 14.610201 13 C 3.610174 2.432208 1.452575 4.906293 12.358924 14 C 4.482951 2.876428 2.439957 3.780530 11.382288 15 C 4.941102 3.756641 3.294872 3.593201 10.951876 16 C 5.568373 4.251295 4.219066 4.002802 11.078272 17 C 6.191404 5.232387 5.174112 4.760153 11.242354 18 C 6.484474 5.913631 5.553499 4.992497 11.045499 19 C 5.723422 5.400814 4.775233 4.964880 11.291876 20 C 4.792405 4.295015 3.551292 4.490841 11.405519 21 C 5.790028 4.342189 3.767400 2.407425 9.951371 22 C 7.091822 5.398525 5.049790 1.301108 8.877114 23 C 9.195616 7.255018 7.183386 2.306094 7.771033 24 C 9.308326 7.569651 7.258447 1.376635 6.866956 25 C 10.636909 8.983215 8.586841 2.458322 5.391330 26 C 11.812977 10.040186 9.744031 3.736336 4.832209 27 C 13.047816 11.342777 10.980686 4.875519 3.509434 28 C 13.225634 11.695229 11.193595 5.074033 2.595330 29 C 12.193931 10.809536 10.208900 4.227094 3.511474 30 C 10.866869 9.436268 8.869489 2.843553 4.834429 31 C 14.585145 13.101855 12.564233 6.476292 1.159563 32 H 2.149398 2.100321 3.130810 8.575391 16.179225 33 H 2.148496 3.228266 2.129973 7.348369 14.530860 34 H 5.852498 4.212296 4.460743 4.126812 11.210416 35 H 7.532180 6.996747 6.633727 5.386107 10.714090 36 H 6.045079 4.890407 4.045901 2.564170 9.715898 37 H 10.054740 8.032463 8.076552 3.348605 7.733897 38 H 11.852892 9.950622 9.785844 4.090255 5.633898 39 H 13.957025 12.179292 11.879602 5.838730 3.489486 40 H 12.512894 11.286691 10.589099 4.860451 3.493012 41 H 10.091039 8.812224 8.149551 2.474329 5.652045 42 H 3.932233 3.306802 2.067198 4.960428 12.152043 43 H 4.154947 2.790075 2.084567 5.113595 12.451379 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060817 3.615603 1.517732 0.000000 15 C 4.681854 4.131588 2.686965 1.564594 0.000000 16 C 5.077800 5.052520 3.896768 2.591145 1.482953 17 C 5.836127 5.771500 4.998264 3.828769 2.454961 18 C 6.425278 5.926068 5.313557 4.369466 2.813820 19 C 5.884789 5.003790 4.510200 3.881145 2.424729 20 C 4.918010 3.924894 3.181533 2.682992 1.472790 21 C 5.489369 4.801848 2.599157 1.471908 1.581488 22 C 6.617942 6.182813 3.884369 2.622852 2.681232 23 C 8.507585 8.410323 6.087605 4.796177 4.887160 24 C 8.803452 8.386701 6.042096 4.837582 4.724336 25 C 10.204024 9.658347 7.322123 6.191089 5.954649 26 C 11.289094 10.874195 8.488274 7.335762 7.193666 27 C 12.581455 12.067345 9.695426 8.585971 8.361979 28 C 12.893218 12.179302 9.887156 8.853070 8.485733 29 C 11.962906 11.113522 8.911875 7.937472 7.471535 30 C 10.598379 9.810204 7.585620 6.568568 6.140798 31 C 14.290372 13.516416 11.247588 10.248093 9.841701 32 H 1.080138 3.134247 4.462508 4.878384 5.454757 33 H 3.148374 1.079562 2.878858 4.062271 4.430173 34 H 5.124389 5.452081 4.160404 2.760530 2.221778 35 H 7.493517 6.979377 6.341504 5.358494 3.797323 36 H 5.965620 4.905606 2.759030 2.181997 2.211434 37 H 9.279682 9.333740 7.032239 5.738105 5.863478 38 H 11.218054 10.984448 8.576465 7.390472 7.388063 39 H 13.433163 13.002941 10.602658 9.479144 9.311350 40 H 12.390462 11.395981 9.304438 8.417435 7.853877 41 H 9.922485 9.004662 6.886820 5.943950 5.411305 42 H 4.143975 2.666196 1.086726 2.175073 2.895059 43 H 3.901604 3.177455 1.093324 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761747 2.373263 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332494 0.000000 21 C 2.640450 3.725284 4.037629 3.619201 2.644905 22 C 3.104467 4.126687 4.620545 4.559296 3.864351 23 C 4.749759 5.577272 6.283844 6.593602 6.128680 24 C 4.828633 5.531319 5.926215 6.116912 5.737520 25 C 6.068930 6.585938 6.784568 7.001898 6.783432 26 C 7.182681 7.699687 8.008529 8.321975 8.109931 27 C 8.373332 8.778798 8.951125 9.268198 9.157113 28 C 8.609088 8.897420 8.840982 9.080544 9.074419 29 C 7.713299 7.962132 7.756864 7.894335 7.917231 30 C 6.403901 6.757212 6.652847 6.765789 6.685307 31 C 9.967052 10.179530 10.037294 10.281514 10.348300 32 H 5.613257 6.302838 7.021080 6.631293 5.766135 33 H 5.521188 6.145589 6.051222 4.955994 3.929549 34 H 1.082010 2.111355 3.399436 3.843459 3.429401 35 H 3.304121 2.190797 1.088143 2.158567 3.326617 36 H 3.480136 4.377471 4.349920 3.676556 2.713126 37 H 5.576318 6.348218 7.142801 7.558698 7.137745 38 H 7.278309 7.885883 8.377537 8.742660 8.450997 39 H 9.257501 9.672643 9.916399 10.283712 10.164999 40 H 8.175826 8.322947 7.931103 7.993976 8.109409 41 H 5.812496 6.128347 5.869809 5.857815 5.795284 42 H 4.299120 5.240869 5.257938 4.248731 2.947535 43 H 4.684614 5.885938 6.293352 5.539524 4.213464 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611486 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092757 4.721745 3.032155 2.508934 1.400089 27 C 7.277181 5.973751 4.413338 3.780066 2.421859 28 C 7.448058 6.309129 5.212713 4.271646 2.796001 29 C 6.485982 5.518662 4.950501 3.764364 2.421356 30 C 5.126646 4.133745 3.767912 2.485200 1.399609 31 C 8.826252 7.727455 6.624511 5.707398 4.231768 32 H 6.316481 7.332821 9.050965 9.468571 10.898732 33 H 5.016054 6.466422 8.799978 8.614031 9.790200 34 H 2.971215 3.096401 4.332399 4.714773 6.047652 35 H 4.850391 5.234661 6.645127 6.196294 6.860775 36 H 1.085227 2.126332 4.476436 3.904939 4.939074 37 H 4.931834 3.482612 1.080050 2.210053 2.943449 38 H 6.288676 4.841541 2.741226 2.737983 2.161548 39 H 8.219741 6.866712 5.076362 4.654755 3.404988 40 H 6.946441 6.154466 5.889948 4.632262 3.404487 41 H 4.473652 3.736784 4.030949 2.675085 2.145756 42 H 2.759265 4.155367 6.491049 6.216734 7.364345 43 H 3.070923 4.102888 6.084188 6.130016 7.410149 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398793 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925192 13.244532 13.626112 12.746488 11.371700 33 H 11.060849 12.184972 12.180625 11.044751 9.796989 34 H 7.017651 8.281383 8.690403 7.937603 6.609379 35 H 8.038257 8.858756 8.655835 7.581767 6.610541 36 H 6.244443 7.311348 7.309754 6.235521 4.948748 37 H 2.926241 4.256596 5.285912 5.303283 4.303233 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405001 3.871143 40 H 3.870277 3.405054 2.154931 1.084134 2.148045 41 H 3.390566 3.870475 3.394163 2.146468 1.083403 42 H 8.609009 9.726981 9.768390 8.695783 7.430419 43 H 8.481458 9.702566 9.978536 9.090929 7.778175 31 32 33 34 35 31 C 0.000000 32 H 15.036665 0.000000 33 H 13.469525 4.163366 0.000000 34 H 10.079725 5.524252 6.068543 0.000000 35 H 9.762698 8.060126 7.049527 4.189893 0.000000 36 H 8.627181 6.889809 4.887923 3.980463 5.092420 37 H 6.626446 9.743845 9.777984 5.032217 7.444345 38 H 4.584407 11.783614 11.266188 6.953049 8.479482 39 H 2.673774 14.058540 13.157747 9.085285 9.811670 40 H 2.675435 13.216649 11.232024 8.522310 7.679928 41 H 4.599264 10.741114 8.923802 6.170486 5.859707 42 H 11.075164 5.193273 2.573655 4.776635 6.230781 43 H 11.339704 4.807813 3.535394 4.763000 7.301811 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585204 2.284113 0.000000 39 H 8.302906 4.712430 2.456400 0.000000 40 H 6.564844 6.320951 4.954605 4.299223 0.000000 41 H 4.165118 4.771862 4.293353 4.954501 2.479074 42 H 2.498140 7.499388 8.825792 10.684635 8.971255 43 H 3.209682 6.966422 8.491363 10.557083 9.544171 41 42 43 41 H 0.000000 42 H 6.631346 0.000000 43 H 7.174256 1.778603 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): 0.3240865 0.0641933 0.0618320 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 2862.2125315976 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 = 2862.1784393954 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000040 0.000019 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3004. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2675 634. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3004. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1947 1826. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001270 -0.000000433 0.000000173 2 9 -0.000000207 -0.000001779 0.000000116 3 9 -0.000001170 0.000000800 -0.000000103 4 8 0.000000927 0.000000460 -0.000000041 5 1 0.000001093 0.000000415 0.000000182 6 7 -0.000000260 0.000001722 -0.000000388 7 7 0.000001091 0.000001222 0.000000067 8 7 0.000000188 0.000001279 -0.000000085 9 7 -0.000000121 0.000000054 0.000000056 10 7 -0.000000940 -0.000000947 -0.000000073 11 6 0.000000456 0.000000723 0.000000251 12 6 -0.000000097 0.000001232 0.000000464 13 6 0.000000240 0.000001358 -0.000000236 14 6 0.000000260 0.000000584 -0.000000112 15 6 -0.000000051 0.000000206 -0.000000287 16 6 -0.000000090 -0.000000651 0.000000046 17 6 -0.000000655 -0.000001076 0.000000005 18 6 -0.000001094 -0.000001204 -0.000000028 19 6 -0.000001200 -0.000000124 -0.000000114 20 6 -0.000001172 0.000000117 -0.000000066 21 6 0.000000057 0.000000311 0.000000091 22 6 0.000000358 0.000000089 0.000000121 23 6 0.000001265 -0.000000437 -0.000000000 24 6 0.000000453 -0.000000322 -0.000000013 25 6 0.000000268 -0.000000421 0.000000037 26 6 0.000000666 -0.000000690 0.000000036 27 6 0.000000336 -0.000000581 0.000000125 28 6 -0.000000386 -0.000000779 -0.000000024 29 6 -0.000000881 -0.000000618 0.000000166 30 6 -0.000000456 -0.000000522 -0.000000036 31 6 -0.000000493 -0.000001096 -0.000000142 32 1 0.000000882 0.000000831 -0.000000076 33 1 -0.000000674 0.000001849 -0.000000110 34 1 0.000000518 -0.000000846 0.000000075 35 1 -0.000001536 -0.000001403 -0.000000086 36 1 -0.000000358 0.000000867 -0.000000026 37 1 0.000001515 -0.000000796 0.000000125 38 1 0.000001166 -0.000000835 0.000000088 39 1 0.000000660 -0.000001033 0.000000040 40 1 -0.000001315 -0.000000474 -0.000000099 41 1 -0.000000771 -0.000000201 -0.000000094 42 1 -0.000000328 0.000001504 -0.000000027 43 1 0.000000588 0.000001647 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001849 RMS 0.000000712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000695 RMS 0.000000150 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= 1.00D-11 DEPred=-2.06D-11 R=-4.87D-01 Trust test=-4.87D-01 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-5.00043563D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27578 0.72422 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 -0.00000 0.00000 3.29372 R2 3.24114 -0.00000 -0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 0.00000 2.55325 R5 1.84779 -0.00000 -0.00000 0.00000 -0.00000 1.84779 R6 2.60220 0.00000 -0.00000 0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 -0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 0.00000 2.56006 R10 2.49694 -0.00000 -0.00000 0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 -0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 -0.00000 0.00000 -0.00000 2.74497 R13 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-0.00186 D109 0.00100 -0.00000 -0.00000 0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 -0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 -0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.934553D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675954 5.266860 7.282235 2 9 0 -1.112113 8.030610 3.892217 3 9 0 3.895919 9.710000 3.958757 4 8 0 3.114753 5.646232 4.846706 5 1 0 3.306548 5.419898 3.914989 6 7 0 5.274103 7.430741 0.934993 7 7 0 4.410507 6.014521 2.459430 8 7 0 4.980443 7.078954 3.073788 9 7 0 2.050516 7.512678 8.466841 10 7 0 -0.484153 9.387378 15.401916 11 6 0 4.610247 6.276180 1.179767 12 6 0 5.484041 7.909618 2.148430 13 6 0 4.949456 7.185152 4.522143 14 6 0 3.544680 6.939809 5.041683 15 6 0 2.434311 8.036710 4.932846 16 6 0 1.071789 7.565201 4.585913 17 6 0 0.122045 8.444057 4.215682 18 6 0 0.362440 9.864348 4.399303 19 6 0 1.650025 10.255204 4.347612 20 6 0 2.671525 9.404774 4.441685 21 6 0 3.085496 7.562560 6.293819 22 6 0 2.306307 6.890294 7.353248 23 6 0 1.026394 5.483213 8.854801 24 6 0 1.324878 6.728195 9.334690 25 6 0 0.937752 7.281967 10.646722 26 6 0 0.400389 6.469926 11.652742 27 6 0 0.030965 7.006649 12.875474 28 6 0 0.201121 8.375250 13.112433 29 6 0 0.743929 9.195425 12.117801 30 6 0 1.108013 8.648376 10.897409 31 6 0 -0.177906 8.935549 14.378857 32 1 0 4.264350 5.609168 0.403785 33 1 0 5.980235 8.834825 2.399904 34 1 0 0.846363 6.508841 4.649416 35 1 0 -0.458762 10.489138 4.744729 36 1 0 3.720702 8.340016 6.705879 37 1 0 0.459375 4.694679 9.327254 38 1 0 0.277574 5.404647 11.490595 39 1 0 -0.383046 6.371213 13.650047 40 1 0 0.876401 10.255198 12.304028 41 1 0 1.529309 9.276664 10.121829 42 1 0 5.323219 8.167806 4.797219 43 1 0 5.598904 6.417474 4.951384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186892 0.000000 3 F 5.976223 5.282534 0.000000 4 O 2.854096 4.945978 4.232362 0.000000 5 H 3.744410 5.132338 4.330618 0.977809 0.000000 6 N 7.610292 7.063198 4.029585 4.811317 4.098187 7 N 5.594303 6.051184 4.021113 2.741114 1.921186 8 N 5.649280 6.220508 2.980229 2.945630 2.502401 9 N 2.566571 5.585486 5.343834 4.209703 5.164950 10 N 9.358095 11.606391 12.257039 11.762685 12.730271 11 C 6.846088 6.571211 4.474837 4.009960 3.148696 12 C 6.916766 6.823832 3.006791 4.244660 3.749788 13 C 4.691883 6.152579 2.793242 2.416558 2.486746 14 C 3.363178 4.919028 2.995005 1.377024 1.906902 15 C 3.710364 3.695953 2.425912 2.486927 2.940159 16 C 3.594098 2.338214 3.601277 2.814988 3.169639 17 C 4.681128 1.341161 3.988828 4.145156 4.401932 18 C 5.583324 2.407081 3.564180 5.056471 5.353080 19 C 5.787595 3.575697 2.343607 4.861804 5.129465 20 C 5.116856 4.062777 1.351119 3.806196 4.069386 21 C 2.869497 4.858671 3.274263 2.401521 3.209158 22 C 1.742964 4.996463 4.690435 2.912735 3.870939 23 C 1.715139 5.974084 7.076097 4.522460 5.441034 24 C 2.543880 6.103746 6.663487 4.951393 5.917078 25 C 3.990660 7.098291 7.705515 6.407428 7.375278 26 C 4.709115 8.059103 9.050647 7.373491 8.331935 27 C 6.084175 9.113398 10.087310 8.707560 9.671480 28 C 6.769670 9.319642 9.961068 9.179271 10.147451 29 C 6.299602 8.512456 8.761839 8.431275 9.386573 30 C 4.982639 7.374504 7.552772 7.046338 8.000676 31 C 8.201105 10.566990 11.214915 10.607691 11.575567 32 H 7.357313 6.851197 5.439705 4.589390 3.644415 33 H 7.422558 7.292130 2.745966 4.936087 4.594106 34 H 3.026958 2.593214 4.474843 2.434874 2.788851 35 H 6.186124 2.682910 4.493112 6.019481 6.368926 36 H 3.735969 5.600761 3.074774 3.328689 4.060503 37 H 2.447357 6.567924 8.110736 5.294506 6.158324 38 H 4.436750 8.158570 9.399844 7.228361 8.158721 39 H 6.782928 9.924735 11.107572 9.500474 10.454160 40 H 7.123286 8.925331 8.891472 9.047896 9.983071 41 H 4.915621 6.880249 6.616047 6.597014 7.520511 42 H 5.281414 6.500104 2.262424 3.352329 3.520837 43 H 4.705987 6.982964 3.837471 2.603225 2.706320 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193104 6.625936 6.152854 0.000000 10 N 15.693241 14.242255 13.681133 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821930 15.424072 12 C 1.321297 2.200134 1.341604 7.202012 14.610202 13 C 3.610174 2.432207 1.452574 4.906299 12.358939 14 C 4.482948 2.876430 2.439957 3.780531 11.382290 15 C 4.941097 3.756646 3.294872 3.593192 10.951857 16 C 5.568369 4.251303 4.219068 4.002783 11.078232 17 C 6.191400 5.232396 5.174114 4.760129 11.242294 18 C 6.484468 5.913639 5.553500 4.992476 11.045439 19 C 5.723416 5.400822 4.775235 4.964866 11.291833 20 C 4.792401 4.295022 3.551293 4.490831 11.405493 21 C 5.790025 4.342191 3.767400 2.407426 9.951372 22 C 7.091818 5.398527 5.049790 1.301108 8.877114 23 C 9.195611 7.255018 7.183384 2.306094 7.771034 24 C 9.308322 7.569652 7.258449 1.376635 6.866956 25 C 10.636905 8.983217 8.586844 2.458322 5.391331 26 C 11.812976 10.040191 9.744038 3.736337 4.832209 27 C 13.047814 11.342782 10.980693 4.875521 3.509434 28 C 13.225630 11.695232 11.193601 5.074033 2.595330 29 C 12.193924 10.809537 10.208902 4.227093 3.511473 30 C 10.866861 9.436268 8.869490 2.843551 4.834429 31 C 14.585141 13.101858 12.564239 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575389 16.179218 33 H 2.148496 3.228266 2.129973 7.348367 14.530862 34 H 5.852496 4.212305 4.460745 4.126792 11.210376 35 H 7.532173 6.996755 6.633729 5.386085 10.714017 36 H 6.045077 4.890408 4.045901 2.564176 9.715906 37 H 10.054734 8.032462 8.076550 3.348605 7.733898 38 H 11.852894 9.950630 9.785854 4.090258 5.633898 39 H 13.957025 12.179298 11.879612 5.838732 3.489487 40 H 12.512885 11.286690 10.589099 4.860449 3.493012 41 H 10.091029 8.812221 8.149549 2.474326 5.652045 42 H 3.932234 3.306802 2.067198 4.960434 12.152059 43 H 4.154949 2.790071 2.084566 5.113606 12.451407 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060817 3.615600 1.517732 0.000000 15 C 4.681854 4.131583 2.686965 1.564595 0.000000 16 C 5.077803 5.052516 3.896769 2.591145 1.482953 17 C 5.836131 5.771495 4.998265 3.828769 2.454961 18 C 6.425280 5.926061 5.313558 4.369466 2.813819 19 C 5.884792 5.003784 4.510202 3.881146 2.424731 20 C 4.918013 3.924890 3.181535 2.682993 1.472790 21 C 5.489368 4.801845 2.599157 1.471908 1.581489 22 C 6.617941 6.182810 3.884370 2.622852 2.681231 23 C 8.507582 8.410319 6.087605 4.796176 4.887158 24 C 8.803450 8.386699 6.042100 4.837583 4.724329 25 C 10.204021 9.658346 7.322131 6.191090 5.954637 26 C 11.289094 10.874198 8.488286 7.335766 7.193654 27 C 12.581454 12.067348 9.695440 8.585974 8.361964 28 C 12.893215 12.179303 9.887168 8.853072 8.485717 29 C 11.962900 11.113520 8.911884 7.937471 7.471519 30 C 10.598373 9.810200 7.585626 6.568567 6.140783 31 C 14.290368 13.516417 11.247602 10.248095 9.841683 32 H 1.080138 3.134247 4.462508 4.878384 5.454759 33 H 3.148375 1.079562 2.878858 4.062267 4.430165 34 H 5.124394 5.452079 4.160405 2.760529 2.221777 35 H 7.493519 6.979370 6.341505 5.358495 3.797324 36 H 5.965620 4.905604 2.759031 2.181997 2.211434 37 H 9.279678 9.333735 7.032238 5.738103 5.863477 38 H 11.218057 10.984454 8.576480 7.390478 7.388054 39 H 13.433164 13.002946 10.602675 9.479149 9.311336 40 H 12.390455 11.395976 9.304445 8.417432 7.853859 41 H 9.922477 9.004655 6.886821 5.943946 5.411290 42 H 4.143976 2.666197 1.086726 2.175073 2.895059 43 H 3.901602 3.177457 1.093325 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373264 1.346594 0.000000 20 C 2.442127 2.733844 2.354757 1.332495 0.000000 21 C 2.640448 3.725283 4.037629 3.619203 2.644905 22 C 3.104461 4.126681 4.620541 4.559295 3.864349 23 C 4.749752 5.577264 6.283840 6.593601 6.128678 24 C 4.828615 5.531296 5.926195 6.116899 5.737511 25 C 6.068904 6.585902 6.784534 7.001875 6.783418 26 C 7.182652 7.699646 8.008490 8.321950 8.109916 27 C 8.373299 8.778750 8.951078 9.268166 9.157094 28 C 8.609052 8.897368 8.840931 9.080508 9.074397 29 C 7.713265 7.962084 7.756816 7.894300 7.917209 30 C 6.403871 6.757171 6.652807 6.765761 6.685288 31 C 9.967013 10.179473 10.037237 10.281474 10.348276 32 H 5.613262 6.302844 7.021084 6.631298 5.766139 33 H 5.521179 6.145579 6.051210 4.955982 3.929539 34 H 1.082010 2.111355 3.399436 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480134 4.377469 4.349920 3.676557 2.713126 37 H 5.576313 6.348212 7.142798 7.558698 7.137744 38 H 7.278284 7.885846 8.377503 8.742639 8.450985 39 H 9.257466 9.672593 9.916350 10.283679 10.164980 40 H 8.175791 8.322898 7.931052 7.993938 8.109385 41 H 5.812469 6.128312 5.869774 5.857789 5.795266 42 H 4.299121 5.240869 5.257939 4.248732 2.947537 43 H 4.684615 5.885939 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092759 4.721746 3.032154 2.508934 1.400089 27 C 7.277183 5.973752 4.413338 3.780067 2.421860 28 C 7.448059 6.309130 5.212714 4.271647 2.796002 29 C 6.485981 5.518661 4.950503 3.764364 2.421356 30 C 5.126644 4.133744 3.767913 2.485200 1.399609 31 C 8.826253 7.727456 6.624512 5.707399 4.231768 32 H 6.316482 7.332820 9.050961 9.468568 10.898728 33 H 5.016049 6.466418 8.799974 8.614029 9.790199 34 H 2.971212 3.096393 4.332389 4.714752 6.047624 35 H 4.850392 5.234659 6.645124 6.196273 6.860737 36 H 1.085227 2.126334 4.476437 3.904943 4.939080 37 H 4.931833 3.482611 1.080050 2.210053 2.943450 38 H 6.288680 4.841544 2.741225 2.737984 2.161548 39 H 8.219744 6.866713 5.076362 4.654756 3.404988 40 H 6.946439 6.154465 5.889950 4.632262 3.404487 41 H 4.473649 3.736781 4.030950 2.675085 2.145756 42 H 2.759264 4.155368 6.491050 6.216740 7.364354 43 H 3.070923 4.102889 6.084189 6.130025 7.410165 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925190 13.244529 13.626106 12.746481 11.371693 33 H 11.060852 12.184975 12.180626 11.044748 9.796985 34 H 7.017620 8.281348 8.690367 7.937569 6.609349 35 H 8.038212 8.858701 8.655774 7.581711 6.610496 36 H 6.244451 7.311357 7.309762 6.235527 4.948753 37 H 2.926239 4.256595 5.285913 5.303285 4.303235 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609022 9.726997 9.768404 8.695793 7.430426 43 H 8.481480 9.702591 9.978560 9.090947 7.778190 31 32 33 34 35 31 C 0.000000 32 H 15.036659 0.000000 33 H 13.469527 4.163366 0.000000 34 H 10.079686 5.524258 6.068537 0.000000 35 H 9.762629 8.060130 7.049514 4.189893 0.000000 36 H 8.627189 6.889810 4.887919 3.980461 5.092421 37 H 6.626447 9.743841 9.777979 5.032208 7.444344 38 H 4.584407 11.783615 11.266194 6.953022 8.479443 39 H 2.673774 14.058537 13.157753 9.085249 9.811612 40 H 2.675435 13.216640 11.232019 8.522276 7.679868 41 H 4.599264 10.741106 8.923794 6.170459 5.859669 42 H 11.075180 5.193274 2.573655 4.776636 6.230782 43 H 11.339730 4.807812 3.535399 4.763001 7.301812 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585213 2.284108 0.000000 39 H 8.302915 4.712428 2.456400 0.000000 40 H 6.564849 6.320954 4.954605 4.299223 0.000000 41 H 4.165120 4.771865 4.293353 4.954500 2.479074 42 H 2.498140 7.499387 8.825807 10.684652 8.971264 43 H 3.209682 6.966421 8.491387 10.557112 9.544188 41 42 43 41 H 0.000000 42 H 6.631349 0.000000 43 H 7.174264 1.778603 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): 0.3240876 0.0641934 0.0618321 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 2862.2133607331 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 = 2862.1792685153 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000030 -0.000016 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3063. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3272 1785. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 385. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1987 749. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001206 -0.000000198 0.000000070 2 9 -0.000000292 -0.000001795 0.000000008 3 9 -0.000001074 0.000000770 -0.000000103 4 8 0.000000971 0.000000398 0.000000081 5 1 0.000001067 0.000000489 0.000000041 6 7 0.000000052 0.000001321 0.000000039 7 7 0.000000678 0.000000946 0.000000038 8 7 0.000000239 0.000001296 -0.000000041 9 7 0.000000088 -0.000000004 0.000000010 10 7 -0.000000814 -0.000001036 0.000000001 11 6 0.000000622 0.000001092 -0.000000025 12 6 -0.000000224 0.000001578 -0.000000124 13 6 0.000000169 0.000001340 0.000000028 14 6 0.000000342 0.000000648 0.000000027 15 6 -0.000000344 0.000000009 0.000000058 16 6 0.000000020 -0.000000671 0.000000027 17 6 -0.000000386 -0.000001134 -0.000000011 18 6 -0.000001227 -0.000000983 -0.000000075 19 6 -0.000001475 -0.000000391 -0.000000099 20 6 -0.000000902 0.000000162 -0.000000063 21 6 -0.000000016 0.000000474 -0.000000064 22 6 0.000000345 0.000000082 0.000000010 23 6 0.000001057 -0.000000523 0.000000126 24 6 0.000000479 -0.000000338 0.000000035 25 6 0.000000188 -0.000000510 0.000000025 26 6 0.000000623 -0.000000739 0.000000096 27 6 0.000000381 -0.000000878 0.000000037 28 6 -0.000000333 -0.000000732 0.000000044 29 6 -0.000000772 -0.000000546 -0.000000049 30 6 -0.000000514 -0.000000331 -0.000000006 31 6 -0.000000584 -0.000000952 -0.000000150 32 1 0.000000945 0.000000834 0.000000075 33 1 -0.000000694 0.000001759 -0.000000092 34 1 0.000000534 -0.000000707 0.000000058 35 1 -0.000001489 -0.000001435 -0.000000088 36 1 -0.000000381 0.000000775 -0.000000047 37 1 0.000001508 -0.000000778 0.000000126 38 1 0.000001181 -0.000000785 0.000000108 39 1 0.000000721 -0.000001055 0.000000070 40 1 -0.000001308 -0.000000470 -0.000000098 41 1 -0.000000846 -0.000000207 -0.000000048 42 1 -0.000000320 0.000001538 -0.000000068 43 1 0.000000579 0.000001691 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001795 RMS 0.000000700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000026 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= -7.96D-11 DEPred=-5.93D-11 R= 1.34D+00 Trust test= 1.34D+00 RLast= 6.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.42464781D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487808D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 -0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 -0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 -0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80238 -0.00000 0.00000 -0.00000 -0.00000 2.80238 R24 2.78317 -0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 -0.00000 0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 -0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 -0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 -0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 -0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 0.00000 0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 -0.00000 0.00000 0.00000 0.00000 2.79109 R33 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12358 A12 1.92772 -0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 0.00000 0.00000 -0.00000 -0.00000 1.92756 A16 1.88721 -0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90441 -0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 -0.00000 0.00000 -0.00000 -0.00000 1.97400 A22 2.01215 0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11732 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00717 D96 3.13519 0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12396 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 0.00000 -0.00000 -0.00000 -0.01126 D101 -0.00155 -0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 0.00000 0.00000 0.00191 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 0.000013 0.000004 NO Predicted change in Energy=-4.067430D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675933 5.266868 7.282230 2 9 0 -1.112110 8.030606 3.892189 3 9 0 3.895921 9.709999 3.958758 4 8 0 3.114749 5.646233 4.846709 5 1 0 3.306543 5.419900 3.914991 6 7 0 5.274118 7.430739 0.935001 7 7 0 4.410506 6.014524 2.459434 8 7 0 4.980445 7.078954 3.073794 9 7 0 2.050510 7.512680 8.466842 10 7 0 -0.484128 9.387368 15.401931 11 6 0 4.610253 6.276182 1.179772 12 6 0 5.484052 7.909615 2.148439 13 6 0 4.949453 7.185153 4.522150 14 6 0 3.544676 6.939810 5.041686 15 6 0 2.434307 8.036710 4.932842 16 6 0 1.071787 7.565201 4.585901 17 6 0 0.122045 8.444054 4.215661 18 6 0 0.362438 9.864346 4.399281 19 6 0 1.650024 10.255202 4.347597 20 6 0 2.671524 9.404774 4.441679 21 6 0 3.085486 7.562563 6.293818 22 6 0 2.306295 6.890298 7.353246 23 6 0 1.026377 5.483220 8.854798 24 6 0 1.324869 6.728198 9.334689 25 6 0 0.937750 7.281968 10.646724 26 6 0 0.400400 6.469923 11.652749 27 6 0 0.030982 7.006643 12.875484 28 6 0 0.201132 8.375246 13.112441 29 6 0 0.743927 9.195425 12.117805 30 6 0 1.108005 8.648378 10.897411 31 6 0 -0.177888 8.935542 14.378869 32 1 0 4.264357 5.609171 0.403789 33 1 0 5.980250 8.834819 2.399915 34 1 0 0.846361 6.508841 4.649405 35 1 0 -0.458766 10.489137 4.744700 36 1 0 3.720691 8.340020 6.705880 37 1 0 0.459354 4.694688 9.327249 38 1 0 0.277591 5.404643 11.490603 39 1 0 -0.383019 6.371205 13.650060 40 1 0 0.876394 10.255198 12.304032 41 1 0 1.529291 9.276669 10.121828 42 1 0 5.323216 8.167807 4.797226 43 1 0 5.598899 6.417475 4.951393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186888 0.000000 3 F 5.976221 5.282534 0.000000 4 O 2.854098 4.945977 4.232361 0.000000 5 H 3.744410 5.132329 4.330615 0.977809 0.000000 6 N 7.610294 7.063193 4.029585 4.811319 4.098190 7 N 5.594304 6.051170 4.021107 2.741113 1.921186 8 N 5.649282 6.220501 2.980226 2.945630 2.502402 9 N 2.566571 5.585504 5.343835 4.209703 5.164949 10 N 9.358095 11.606435 12.257044 11.762684 12.730271 11 C 6.846089 6.571198 4.474833 4.009961 3.148698 12 C 6.916769 6.823830 3.006792 4.244662 3.749791 13 C 4.691886 6.152576 2.793240 2.416558 2.486748 14 C 3.363179 4.919028 2.995004 1.377024 1.906902 15 C 3.710361 3.695953 2.425912 2.486927 2.940155 16 C 3.594094 2.338214 3.601277 2.814987 3.169632 17 C 4.681124 1.341161 3.988828 4.145155 4.401924 18 C 5.583321 2.407081 3.564181 5.056470 5.353073 19 C 5.787591 3.575696 2.343607 4.861803 5.129459 20 C 5.116853 4.062777 1.351119 3.806196 4.069382 21 C 2.869497 4.858673 3.274262 2.401521 3.209157 22 C 1.742964 4.996469 4.690434 2.912735 3.870939 23 C 1.715139 5.974093 7.076097 4.522461 5.441035 24 C 2.543879 6.103765 6.663488 4.951393 5.917078 25 C 3.990660 7.098319 7.705517 6.407428 7.375277 26 C 4.709115 8.059138 9.050649 7.373489 8.331934 27 C 6.084174 9.113438 10.087313 8.707558 9.671479 28 C 6.769669 9.319680 9.961072 9.179271 10.147450 29 C 6.299602 8.512487 8.761844 8.431276 9.386573 30 C 4.982638 7.374530 7.552775 7.046339 8.000677 31 C 8.201104 10.567031 11.214919 10.607690 11.575567 32 H 7.357313 6.851180 5.439700 4.589391 3.644416 33 H 7.422561 7.292133 2.745971 4.936089 4.594108 34 H 3.026954 2.593213 4.474843 2.434873 2.788844 35 H 6.186121 2.682911 4.493113 6.019480 6.368919 36 H 3.735970 5.600764 3.074772 3.328689 4.060502 37 H 2.447358 6.567932 8.110735 5.294507 6.158325 38 H 4.436749 8.158605 9.399844 7.228358 8.158718 39 H 6.782927 9.924779 11.107574 9.500471 10.454158 40 H 7.123285 8.925361 8.891478 9.047898 9.983073 41 H 4.915620 6.880267 6.616051 6.597017 7.520513 42 H 5.281417 6.500103 2.262422 3.352329 3.520838 43 H 4.705992 6.982961 3.837469 2.603224 2.706323 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354725 0.000000 9 N 8.193106 6.625934 6.152853 0.000000 10 N 15.693242 14.242252 13.681129 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821931 15.424072 12 C 1.321297 2.200134 1.341604 7.202013 14.610202 13 C 3.610174 2.432208 1.452574 4.906296 12.358932 14 C 4.482949 2.876428 2.439957 3.780530 11.382289 15 C 4.941099 3.756641 3.294871 3.593196 10.951866 16 C 5.568369 4.251294 4.219065 4.002793 11.078252 17 C 6.191396 5.232384 5.174109 4.760144 11.242328 18 C 6.484464 5.913627 5.553496 4.992491 11.045474 19 C 5.723413 5.400812 4.775231 4.964876 11.291858 20 C 4.792400 4.295014 3.551290 4.490836 11.405506 21 C 5.790026 4.342189 3.767399 2.407426 9.951371 22 C 7.091820 5.398526 5.049790 1.301108 8.877114 23 C 9.195614 7.255018 7.183385 2.306094 7.771033 24 C 9.308323 7.569651 7.258448 1.376635 6.866956 25 C 10.636906 8.983216 8.586842 2.458322 5.391330 26 C 11.812976 10.040188 9.744034 3.736336 4.832209 27 C 13.047814 11.342779 10.980689 4.875520 3.509434 28 C 13.225631 11.695230 11.193598 5.074033 2.595330 29 C 12.193927 10.809536 10.208901 4.227094 3.511473 30 C 10.866865 9.436268 8.869490 2.843552 4.834428 31 C 14.585142 13.101856 12.564236 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575389 16.179220 33 H 2.148496 3.228266 2.129973 7.348368 14.530861 34 H 5.852497 4.212297 4.460743 4.126801 11.210394 35 H 7.532169 6.996743 6.633724 5.386102 10.714061 36 H 6.045078 4.890406 4.045901 2.564173 9.715902 37 H 10.054738 8.032463 8.076552 3.348605 7.733897 38 H 11.852892 9.950625 9.785847 4.090255 5.633898 39 H 13.957024 12.179294 11.879606 5.838731 3.489486 40 H 12.512889 11.286690 10.589100 4.860450 3.493012 41 H 10.091034 8.812222 8.149551 2.474329 5.652045 42 H 3.932233 3.306802 2.067198 4.960431 12.152051 43 H 4.154948 2.790074 2.084567 5.113602 12.451395 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480341 2.538729 0.000000 14 C 4.060817 3.615602 1.517732 0.000000 15 C 4.681852 4.131586 2.686965 1.564595 0.000000 16 C 5.077798 5.052517 3.896768 2.591145 1.482953 17 C 5.836120 5.771495 4.998264 3.828769 2.454961 18 C 6.425270 5.926061 5.313557 4.369466 2.813820 19 C 5.884783 5.003783 4.510200 3.881145 2.424730 20 C 4.918007 3.924891 3.181534 2.682993 1.472790 21 C 5.489367 4.801847 2.599158 1.471908 1.581488 22 C 6.617941 6.182812 3.884370 2.622852 2.681231 23 C 8.507583 8.410322 6.087606 4.796177 4.887158 24 C 8.803450 8.386700 6.042098 4.837582 4.724332 25 C 10.204022 9.658346 7.322127 6.191090 5.954642 26 C 11.289094 10.874196 8.488279 7.335763 7.193660 27 C 12.581453 12.067346 9.695433 8.585972 8.361971 28 C 12.893216 12.179302 9.887163 8.853071 8.485724 29 C 11.962902 11.113522 8.911881 7.937472 7.471526 30 C 10.598375 9.810202 7.585625 6.568568 6.140789 31 C 14.290369 13.516416 11.247595 10.248093 9.841691 32 H 1.080138 3.134247 4.462508 4.878384 5.454755 33 H 3.148375 1.079562 2.878858 4.062270 4.430170 34 H 5.124390 5.452080 4.160404 2.760529 2.221777 35 H 7.493508 6.979369 6.341505 5.358495 3.797324 36 H 5.965619 4.905605 2.759031 2.181997 2.211434 37 H 9.279681 9.333738 7.032239 5.738104 5.863477 38 H 11.218055 10.984450 8.576470 7.390474 7.388059 39 H 13.433163 13.002942 10.602665 9.479146 9.311343 40 H 12.390457 11.395979 9.304444 8.417434 7.853866 41 H 9.922480 9.004660 6.886824 5.943949 5.411295 42 H 4.143975 2.666197 1.086726 2.175073 2.895060 43 H 3.901603 3.177456 1.093324 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761748 2.373263 1.346594 0.000000 20 C 2.442127 2.733845 2.354757 1.332495 0.000000 21 C 2.640449 3.725285 4.037632 3.619203 2.644905 22 C 3.104464 4.126687 4.620547 4.559298 3.864350 23 C 4.749756 5.577271 6.283846 6.593604 6.128679 24 C 4.828624 5.531311 5.926209 6.116909 5.737515 25 C 6.068917 6.585924 6.784557 7.001889 6.783425 26 C 7.182669 7.699672 8.008517 8.321967 8.109925 27 C 8.373317 8.778780 8.951109 9.268187 9.157104 28 C 8.609070 8.897398 8.840962 9.080530 9.074408 29 C 7.713281 7.962109 7.756843 7.894319 7.917220 30 C 6.403884 6.757192 6.652830 6.765777 6.685297 31 C 9.967032 10.179505 10.037271 10.281497 10.348288 32 H 5.613254 6.302831 7.021071 6.631286 5.766132 33 H 5.521184 6.145583 6.051215 4.955987 3.929544 34 H 1.082010 2.111355 3.399435 3.843460 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480135 4.377472 4.349923 3.676559 2.713127 37 H 5.576316 6.348217 7.142803 7.558700 7.137744 38 H 7.278300 7.885873 8.377529 8.742655 8.450993 39 H 9.257486 9.672625 9.916383 10.283701 10.164991 40 H 8.175806 8.322922 7.931078 7.993958 8.109396 41 H 5.812479 6.128327 5.869791 5.857802 5.795273 42 H 4.299121 5.240869 5.257939 4.248732 2.947537 43 H 4.684614 5.885937 6.293352 5.539525 4.213465 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888730 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092757 4.721745 3.032155 2.508934 1.400089 27 C 7.277182 5.973751 4.413338 3.780067 2.421859 28 C 7.448059 6.309129 5.212713 4.271646 2.796001 29 C 6.485982 5.518662 4.950501 3.764364 2.421356 30 C 5.126646 4.133745 3.767912 2.485200 1.399609 31 C 8.826252 7.727455 6.624511 5.707398 4.231768 32 H 6.316480 7.332820 9.050963 9.468569 10.898729 33 H 5.016052 6.466421 8.799977 8.614030 9.790200 34 H 2.971213 3.096396 4.332393 4.714761 6.047637 35 H 4.850395 5.234665 6.645131 6.196291 6.860763 36 H 1.085227 2.126333 4.476436 3.904941 4.939077 37 H 4.931834 3.482611 1.080050 2.210053 2.943449 38 H 6.288677 4.841542 2.741226 2.737983 2.161548 39 H 8.219742 6.866712 5.076362 4.654755 3.404988 40 H 6.946441 6.154466 5.889948 4.632262 3.404487 41 H 4.473652 3.736783 4.030949 2.675085 2.145756 42 H 2.759265 4.155368 6.491050 6.216737 7.364350 43 H 3.070924 4.102890 6.084190 6.130022 7.410159 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399348 0.000000 29 C 2.786153 2.423455 1.398792 0.000000 30 C 2.411826 2.787121 2.409020 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722436 32 H 11.925190 13.244530 13.626108 12.746483 11.371695 33 H 11.060850 12.184973 12.180625 11.044750 9.796988 34 H 7.017636 8.281366 8.690383 7.937583 6.609361 35 H 8.038245 8.858739 8.655812 7.581744 6.610523 36 H 6.244446 7.311352 7.309758 6.235526 4.948752 37 H 2.926240 4.256596 5.285911 5.303283 4.303233 38 H 1.084525 2.131928 3.385364 3.870514 3.400482 39 H 2.147729 1.084041 2.155562 3.405000 3.871143 40 H 3.870277 3.405054 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609014 9.726988 9.768397 8.695790 7.430425 43 H 8.481469 9.702579 9.978550 9.090942 7.778187 31 32 33 34 35 31 C 0.000000 32 H 15.036660 0.000000 33 H 13.469527 4.163366 0.000000 34 H 10.079704 5.524252 6.068541 0.000000 35 H 9.762671 8.060116 7.049519 4.189892 0.000000 36 H 8.627185 6.889808 4.887921 3.980461 5.092425 37 H 6.626445 9.743843 9.777982 5.032211 7.444349 38 H 4.584407 11.783615 11.266189 6.953037 8.479475 39 H 2.673774 14.058538 13.157749 9.085268 9.811653 40 H 2.675435 13.216643 11.232024 8.522288 7.679901 41 H 4.599264 10.741108 8.923800 6.170468 5.859688 42 H 11.075172 5.193274 2.573655 4.776636 6.230782 43 H 11.339719 4.807813 3.535396 4.763000 7.301812 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585206 2.284113 0.000000 39 H 8.302909 4.712429 2.456400 0.000000 40 H 6.564849 6.320951 4.954605 4.299223 0.000000 41 H 4.165122 4.771862 4.293353 4.954500 2.479074 42 H 2.498140 7.499388 8.825797 10.684641 8.971263 43 H 3.209683 6.966422 8.491372 10.557096 9.544185 41 42 43 41 H 0.000000 42 H 6.631352 0.000000 43 H 7.174266 1.778603 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): 0.3240872 0.0641933 0.0618321 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 2862.2130274509 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 = 2862.1789352376 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000017 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 3005. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2330 1564. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3005. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3331 1227. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001210 -0.000000333 0.000000134 2 9 -0.000000244 -0.000001787 0.000000062 3 9 -0.000001154 0.000000804 -0.000000114 4 8 0.000000952 0.000000440 0.000000019 5 1 0.000001099 0.000000432 0.000000127 6 7 -0.000000124 0.000001518 -0.000000153 7 7 0.000000908 0.000001013 0.000000010 8 7 0.000000204 0.000001346 0.000000035 9 7 -0.000000051 0.000000009 -0.000000001 10 7 -0.000000853 -0.000001026 -0.000000124 11 6 0.000000583 0.000000919 0.000000122 12 6 -0.000000173 0.000001378 0.000000082 13 6 0.000000180 0.000001338 -0.000000093 14 6 0.000000246 0.000000630 -0.000000058 15 6 -0.000000119 0.000000132 -0.000000178 16 6 -0.000000075 -0.000000613 -0.000000003 17 6 -0.000000551 -0.000001142 0.000000017 18 6 -0.000001139 -0.000001104 -0.000000028 19 6 -0.000001264 -0.000000217 -0.000000098 20 6 -0.000001095 0.000000124 -0.000000074 21 6 0.000000037 0.000000367 0.000000084 22 6 0.000000396 0.000000105 0.000000069 23 6 0.000001202 -0.000000464 0.000000032 24 6 0.000000454 -0.000000317 0.000000048 25 6 0.000000230 -0.000000442 0.000000029 26 6 0.000000648 -0.000000690 -0.000000024 27 6 0.000000321 -0.000000865 0.000000049 28 6 -0.000000325 -0.000000835 -0.000000127 29 6 -0.000000736 -0.000000494 -0.000000048 30 6 -0.000000455 -0.000000531 -0.000000070 31 6 -0.000000653 -0.000000856 0.000000274 32 1 0.000000918 0.000000829 -0.000000004 33 1 -0.000000686 0.000001826 -0.000000084 34 1 0.000000519 -0.000000823 0.000000052 35 1 -0.000001530 -0.000001408 -0.000000069 36 1 -0.000000383 0.000000834 -0.000000040 37 1 0.000001511 -0.000000797 0.000000133 38 1 0.000001145 -0.000000811 0.000000095 39 1 0.000000645 -0.000001044 0.000000090 40 1 -0.000001290 -0.000000432 -0.000000057 41 1 -0.000000781 -0.000000203 -0.000000067 42 1 -0.000000320 0.000001535 -0.000000039 43 1 0.000000591 0.000001652 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001826 RMS 0.000000702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000071 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= 9.00D-11 DEPred=-4.07D-12 R=-2.21D+01 Trust test=-2.21D+01 RLast= 4.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.25373021D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487810D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 0.00000 0.00000 0.00000 0.00000 3.29373 R2 3.24114 -0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 0.00000 0.00000 2.53443 R4 2.55325 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 -0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 0.00000 0.00000 -0.00000 -0.00000 2.60220 R7 2.55891 0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 0.00000 0.00000 2.56006 R10 2.49694 -0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 -0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 -0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.04117 0.00000 0.00000 0.00000 0.00000 2.04117 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86810 0.00000 0.00000 0.00000 0.00000 2.86810 R19 2.05362 0.00000 0.00000 0.00000 0.00000 2.05362 R20 2.06608 0.00000 0.00000 0.00000 0.00000 2.06608 R21 2.95666 0.00000 0.00000 -0.00000 -0.00000 2.95666 R22 2.78150 0.00000 0.00000 -0.00000 -0.00000 2.78150 R23 2.80238 0.00000 0.00000 -0.00000 -0.00000 2.80238 R24 2.78317 0.00000 0.00000 -0.00000 -0.00000 2.78317 R25 2.98858 -0.00000 0.00000 0.00000 0.00000 2.98858 R26 2.54340 -0.00000 0.00000 -0.00000 -0.00000 2.54340 R27 2.04470 0.00000 0.00000 0.00000 0.00000 2.04470 R28 2.74416 0.00000 0.00000 -0.00000 -0.00000 2.74416 R29 2.54469 0.00000 0.00000 0.00000 0.00000 2.54470 R30 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R31 2.51805 -0.00000 0.00000 0.00000 0.00000 2.51805 R32 2.79109 0.00000 0.00000 -0.00000 -0.00000 2.79109 R33 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R34 2.58372 -0.00000 0.00000 0.00000 0.00000 2.58372 R35 2.04100 0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 -0.00000 0.00000 -0.00000 -0.00000 2.64578 R38 2.64488 -0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R43 2.64333 0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 0.00000 0.00000 0.00000 0.00000 2.71321 R45 2.61928 0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 -0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86619 0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 -0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 -0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A7 2.27901 0.00000 0.00000 0.00000 0.00000 2.27901 A8 1.95045 -0.00000 0.00000 0.00000 0.00000 1.95045 A9 2.00206 -0.00000 0.00000 -0.00000 -0.00000 2.00206 A10 2.15754 -0.00000 0.00000 -0.00000 -0.00000 2.15754 A11 2.12358 0.00000 0.00000 0.00000 0.00000 2.12359 A12 1.92772 0.00000 0.00000 0.00000 0.00000 1.92772 A13 2.21125 -0.00000 0.00000 -0.00000 -0.00000 2.21125 A14 2.14420 -0.00000 0.00000 -0.00000 -0.00000 2.14420 A15 1.92756 -0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 0.00000 0.00000 0.00000 0.00000 1.88721 A17 1.90441 0.00000 0.00000 -0.00000 -0.00000 1.90440 A18 1.95828 -0.00000 0.00000 -0.00000 -0.00000 1.95828 A19 1.87749 0.00000 0.00000 0.00000 0.00000 1.87749 A20 1.90840 -0.00000 0.00000 0.00000 0.00000 1.90840 A21 1.97400 0.00000 0.00000 0.00000 0.00000 1.97400 A22 2.01215 -0.00000 0.00000 0.00000 0.00000 2.01216 A23 2.00480 -0.00000 0.00000 -0.00000 -0.00000 2.00480 A24 2.11732 0.00000 0.00000 0.00000 0.00000 2.11733 A25 2.10779 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.19223 A45 2.03031 -0.00000 0.00000 0.00000 0.00000 2.03031 A46 2.13710 -0.00000 0.00000 -0.00000 -0.00000 2.13710 A47 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A48 1.94176 0.00000 0.00000 0.00000 0.00000 1.94176 A49 1.99250 0.00000 0.00000 0.00000 0.00000 1.99250 A50 2.19632 -0.00000 0.00000 -0.00000 -0.00000 2.19631 A51 2.09429 0.00000 0.00000 0.00000 0.00000 2.09429 A52 1.93264 0.00000 0.00000 0.00000 0.00000 1.93264 A53 2.10343 -0.00000 0.00000 -0.00000 -0.00000 2.10343 A54 2.24705 -0.00000 0.00000 0.00000 0.00000 2.24705 A55 1.99622 -0.00000 0.00000 -0.00000 -0.00000 1.99621 A56 2.07704 0.00000 0.00000 -0.00000 -0.00000 2.07704 A57 2.20988 0.00000 0.00000 0.00000 0.00000 2.20988 A58 2.11982 0.00000 0.00000 0.00000 0.00000 2.11982 A59 2.08709 -0.00000 0.00000 -0.00000 -0.00000 2.08709 A60 2.07627 -0.00000 0.00000 -0.00000 -0.00000 2.07627 A61 2.10805 0.00000 0.00000 0.00000 0.00000 2.10805 A62 2.10103 -0.00000 0.00000 0.00000 0.00000 2.10103 A63 2.07403 -0.00000 0.00000 -0.00000 -0.00000 2.07403 A64 2.08966 0.00000 0.00000 0.00000 0.00000 2.08966 A65 2.10057 0.00000 0.00000 -0.00000 -0.00000 2.10057 A66 2.09294 -0.00000 0.00000 -0.00000 -0.00000 2.09294 A67 2.09467 -0.00000 0.00000 -0.00000 -0.00000 2.09467 A68 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A69 2.09534 0.00000 0.00000 0.00000 0.00000 2.09535 A70 2.09046 0.00000 0.00000 0.00000 0.00000 2.09046 A71 2.09260 -0.00000 0.00000 -0.00000 -0.00000 2.09260 A72 2.10013 0.00000 0.00000 -0.00000 -0.00000 2.10013 A73 2.10722 0.00000 0.00000 0.00000 0.00000 2.10722 A74 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A75 2.09852 -0.00000 0.00000 0.00000 0.00000 2.09852 A76 3.14095 0.00000 0.00000 0.00000 0.00000 3.14096 A77 3.14169 -0.00000 0.00000 -0.00000 -0.00000 3.14168 D1 0.00886 0.00000 0.00000 -0.00000 -0.00000 0.00886 D2 3.13651 0.00000 0.00000 0.00000 0.00000 3.13651 D3 -0.00978 -0.00000 0.00000 0.00000 0.00000 -0.00978 D4 3.12066 -0.00000 0.00000 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2.26707 -0.00000 0.00000 -0.00002 -0.00002 2.26705 D24 0.11827 -0.00000 0.00000 -0.00002 -0.00002 0.11825 D25 -1.95585 -0.00000 0.00000 -0.00002 -0.00002 -1.95587 D26 -0.00529 -0.00000 0.00000 -0.00000 -0.00000 -0.00529 D27 -3.13383 -0.00000 0.00000 -0.00000 -0.00000 -3.13384 D28 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D29 -3.13413 0.00000 0.00000 0.00000 0.00000 -3.13413 D30 1.16500 0.00000 0.00000 -0.00000 -0.00000 1.16500 D31 -1.33826 0.00000 0.00000 -0.00000 -0.00000 -1.33827 D32 -2.64306 0.00000 0.00000 -0.00001 -0.00001 -2.64307 D33 -3.01131 -0.00000 0.00000 -0.00000 -0.00000 -3.01131 D34 0.76861 -0.00000 0.00000 -0.00000 -0.00000 0.76861 D35 -0.53618 -0.00000 0.00000 -0.00000 -0.00000 -0.53619 D36 -0.91170 0.00000 0.00000 -0.00000 -0.00000 -0.91170 D37 2.86822 0.00000 0.00000 -0.00000 -0.00000 2.86822 D38 1.56343 0.00000 0.00000 -0.00000 -0.00000 1.56342 D39 -0.03816 0.00000 0.00000 0.00001 0.00001 -0.03816 D40 -2.58610 -0.00000 0.00000 -0.00000 -0.00000 -2.58610 D41 2.45221 0.00000 0.00000 0.00001 0.00001 2.45221 D42 -0.09573 0.00000 0.00000 -0.00000 -0.00000 -0.09573 D43 0.07595 -0.00000 0.00000 -0.00001 -0.00001 0.07594 D44 2.66617 0.00000 0.00000 0.00000 0.00000 2.66618 D45 -2.38827 -0.00000 0.00000 -0.00001 -0.00001 -2.38828 D46 0.20195 -0.00000 0.00000 0.00000 0.00000 0.20195 D47 -2.91367 -0.00000 0.00000 -0.00001 -0.00001 -2.91368 D48 0.24498 -0.00000 0.00000 -0.00001 -0.00001 0.24497 D49 -0.29316 -0.00000 0.00000 0.00000 0.00000 -0.29316 D50 2.86549 0.00000 0.00000 0.00000 0.00000 2.86550 D51 2.25700 -0.00000 0.00000 -0.00001 -0.00001 2.25700 D52 -0.86753 -0.00000 0.00000 -0.00000 -0.00000 -0.86753 D53 0.09158 0.00000 0.00000 0.00000 0.00000 0.09158 D54 3.10549 0.00000 0.00000 0.00001 0.00001 3.10550 D55 -2.48192 -0.00000 0.00000 -0.00000 -0.00000 -2.48192 D56 0.53199 0.00000 0.00000 -0.00000 -0.00000 0.53199 D57 1.25762 0.00000 0.00000 0.00000 0.00000 1.25762 D58 -2.01166 0.00000 0.00000 0.00001 0.00001 -2.01165 D59 -0.21402 0.00000 0.00000 0.00000 0.00000 -0.21401 D60 -2.55878 0.00000 0.00000 0.00001 0.00001 -2.55877 D61 2.28536 -0.00000 0.00000 -0.00000 -0.00000 2.28535 D62 -0.05941 0.00000 0.00000 -0.00000 -0.00000 -0.05941 D63 3.13514 0.00000 0.00000 0.00000 0.00000 3.13515 D64 -0.20060 0.00000 0.00000 0.00000 0.00000 -0.20060 D65 -0.02372 0.00000 0.00000 -0.00000 -0.00000 -0.02372 D66 2.92372 -0.00000 0.00000 -0.00000 -0.00000 2.92372 D67 -2.82753 -0.00000 0.00000 -0.00000 -0.00000 -2.82753 D68 0.50822 -0.00000 0.00000 -0.00001 -0.00001 0.50822 D69 0.50432 0.00000 0.00000 -0.00000 -0.00000 0.50432 D70 -2.44311 -0.00000 0.00000 -0.00001 -0.00001 -2.44312 D71 -0.26954 -0.00000 0.00000 0.00000 0.00000 -0.26954 D72 2.66466 -0.00000 0.00000 0.00000 0.00000 2.66466 D73 2.75024 0.00000 0.00000 0.00000 0.00000 2.75024 D74 -0.25929 0.00000 0.00000 0.00000 0.00000 -0.25929 D75 -0.08368 0.00000 0.00000 0.00004 0.00004 -0.08365 D76 3.04323 0.00000 0.00000 0.00004 0.00004 3.04326 D77 1.24514 0.00000 0.00000 0.00003 0.00003 1.24517 D78 -1.91114 0.00000 0.00000 0.00003 0.00003 -1.91111 D79 -2.69730 -0.00000 0.00000 0.00003 0.00003 -2.69728 D80 0.42961 0.00000 0.00000 0.00003 0.00003 0.42964 D81 0.00920 -0.00000 0.00000 -0.00000 -0.00000 0.00920 D82 3.13985 -0.00000 0.00000 -0.00000 -0.00000 3.13985 D83 -3.12008 0.00000 0.00000 -0.00000 -0.00000 -3.12008 D84 0.01057 -0.00000 0.00000 -0.00000 -0.00000 0.01057 D85 -2.95256 -0.00000 0.00000 -0.00004 -0.00004 -2.95260 D86 0.18976 -0.00000 0.00000 -0.00004 -0.00004 0.18972 D87 0.20043 -0.00000 0.00000 -0.00004 -0.00004 0.20039 D88 -2.94044 -0.00000 0.00000 -0.00004 -0.00004 -2.94048 D89 -3.13180 0.00000 0.00000 0.00000 0.00000 -3.13180 D90 0.02286 0.00000 0.00000 -0.00000 -0.00000 0.02285 D91 0.00907 0.00000 0.00000 -0.00000 -0.00000 0.00907 D92 -3.11946 -0.00000 0.00000 -0.00000 -0.00000 -3.11946 D93 3.13372 -0.00000 0.00000 -0.00000 -0.00000 3.13372 D94 -0.00710 -0.00000 0.00000 -0.00000 -0.00000 -0.00710 D95 -0.00717 -0.00000 0.00000 0.00000 0.00000 -0.00717 D96 3.13519 -0.00000 0.00000 0.00000 0.00000 3.13520 D97 -0.00477 -0.00000 0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 0.00000 0.00000 0.00000 0.00000 3.12397 D100 -0.01126 0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13370 0.00000 0.00000 0.00000 0.00000 3.13371 D104 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D105 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 -0.00000 0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.749473D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.676006 5.266840 7.282250 2 9 0 -1.112117 8.030620 3.892282 3 9 0 3.895921 9.710001 3.958761 4 8 0 3.114759 5.646229 4.846701 5 1 0 3.306554 5.419894 3.914984 6 7 0 5.274066 7.430750 0.934974 7 7 0 4.410503 6.014516 2.459417 8 7 0 4.980437 7.078953 3.073771 9 7 0 2.050533 7.512671 8.466841 10 7 0 -0.484214 9.387402 15.401880 11 6 0 4.610224 6.276182 1.179753 12 6 0 5.484016 7.909624 2.148410 13 6 0 4.949462 7.185148 4.522127 14 6 0 3.544690 6.939804 5.041679 15 6 0 2.434323 8.036708 4.932857 16 6 0 1.071795 7.565203 4.585941 17 6 0 0.122047 8.444062 4.215728 18 6 0 0.362448 9.864352 4.399352 19 6 0 1.650033 10.255208 4.347644 20 6 0 2.671532 9.404774 4.441701 21 6 0 3.085521 7.562550 6.293822 22 6 0 2.306337 6.890282 7.353253 23 6 0 1.026436 5.483196 8.854811 24 6 0 1.324900 6.728186 9.334692 25 6 0 0.937758 7.281964 10.646716 26 6 0 0.400370 6.469931 11.652730 27 6 0 0.030928 7.006660 12.875454 28 6 0 0.201093 8.375261 13.112412 29 6 0 0.743926 9.195428 12.117787 30 6 0 1.108027 8.648372 10.897404 31 6 0 -0.177952 8.935567 14.378828 32 1 0 4.264324 5.609169 0.403772 33 1 0 5.980204 8.834835 2.399880 34 1 0 0.846368 6.508843 4.649444 35 1 0 -0.458749 10.489143 4.744789 36 1 0 3.720731 8.340005 6.705879 37 1 0 0.459426 4.694658 9.327267 38 1 0 0.277545 5.404653 11.490583 39 1 0 -0.383103 6.371231 13.650021 40 1 0 0.876405 10.255200 12.304014 41 1 0 1.529342 9.276655 10.121828 42 1 0 5.323229 8.167800 4.797202 43 1 0 5.598913 6.417468 4.951359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186905 0.000000 3 F 5.976227 5.282536 0.000000 4 O 2.854093 4.945980 4.232363 0.000000 5 H 3.744408 5.132354 4.330623 0.977809 0.000000 6 N 7.610286 7.063204 4.029585 4.811313 4.098183 7 N 5.594302 6.051207 4.021124 2.741115 1.921186 8 N 5.649275 6.220517 2.980234 2.945629 2.502399 9 N 2.566571 5.585447 5.343829 4.209703 5.164950 10 N 9.358097 11.606290 12.257024 11.762686 12.730272 11 C 6.846085 6.571229 4.474844 4.009958 3.148694 12 C 6.916760 6.823833 3.006788 4.244657 3.749784 13 C 4.691876 6.152582 2.793244 2.416558 2.486743 14 C 3.363176 4.919029 2.995007 1.377024 1.906903 15 C 3.710372 3.695953 2.425911 2.486927 2.940165 16 C 3.594110 2.338214 3.601278 2.814989 3.169651 17 C 4.681141 1.341161 3.988829 4.145157 4.401946 18 C 5.583337 2.407080 3.564180 5.056471 5.353091 19 C 5.787607 3.575698 2.343607 4.861807 5.129475 20 C 5.116863 4.062777 1.351120 3.806197 4.069393 21 C 2.869496 4.858667 3.274264 2.401521 3.209160 22 C 1.742964 4.996451 4.690434 2.912734 3.870940 23 C 1.715138 5.974067 7.076096 4.522457 5.441033 24 C 2.543880 6.103705 6.663483 4.951393 5.917078 25 C 3.990661 7.098229 7.705507 6.407429 7.375278 26 C 4.709116 8.059027 9.050641 7.373495 8.331939 27 C 6.084175 9.113311 10.087301 8.707564 9.671483 28 C 6.769671 9.319554 9.961055 9.179273 10.147451 29 C 6.299603 8.512380 8.761824 8.431273 9.386571 30 C 4.982640 7.374441 7.552759 7.046335 8.000674 31 C 8.201106 10.566894 11.214900 10.607693 11.575568 32 H 7.357312 6.851222 5.439714 4.589389 3.644414 33 H 7.422550 7.292122 2.745953 4.936083 4.594102 34 H 3.026968 2.593214 4.474844 2.434874 2.788863 35 H 6.186140 2.682908 4.493112 6.019482 6.368938 36 H 3.735967 5.600756 3.074775 3.328689 4.060504 37 H 2.447357 6.567911 8.110735 5.294503 6.158321 38 H 4.436751 8.158496 9.399841 7.228369 8.158728 39 H 6.782928 9.924641 11.107563 9.500480 10.454165 40 H 7.123287 8.925257 8.891455 9.047893 9.983068 41 H 4.915621 6.880200 6.616033 6.597008 7.520506 42 H 5.281408 6.500106 2.262427 3.352329 3.520835 43 H 4.705975 6.982967 3.837474 2.603225 2.706314 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187335 1.354726 0.000000 9 N 8.193101 6.625940 6.152857 0.000000 10 N 15.693236 14.242260 13.681141 7.618026 0.000000 11 C 1.354117 1.321324 2.090169 7.821930 15.424069 12 C 1.321297 2.200134 1.341603 7.202010 14.610204 13 C 3.610174 2.432206 1.452574 4.906305 12.358956 14 C 4.482945 2.876433 2.439957 3.780532 11.382292 15 C 4.941093 3.756655 3.294874 3.593181 10.951834 16 C 5.568369 4.251319 4.219074 4.002758 11.078181 17 C 6.191401 5.232416 5.174122 4.760095 11.242217 18 C 6.484468 5.913656 5.553506 4.992445 11.045358 19 C 5.723416 5.400839 4.775242 4.964845 11.291777 20 C 4.792399 4.295034 3.551298 4.490818 11.405462 21 C 5.790022 4.342194 3.767400 2.407426 9.951372 22 C 7.091815 5.398529 5.049790 1.301108 8.877115 23 C 9.195605 7.255017 7.183383 2.306093 7.771036 24 C 9.308317 7.569655 7.258451 1.376635 6.866957 25 C 10.636900 8.983221 8.586848 2.458322 5.391331 26 C 11.812975 10.040198 9.744047 3.736340 4.832210 27 C 13.047813 11.342789 10.980703 4.875522 3.509435 28 C 13.225625 11.695236 11.193608 5.074034 2.595330 29 C 12.193915 10.809538 10.208904 4.227091 3.511474 30 C 10.866853 9.436269 8.869490 2.843548 4.834429 31 C 14.585136 13.101863 12.564247 6.476293 1.159563 32 H 2.149398 2.100321 3.130811 8.575388 16.179212 33 H 2.148496 3.228266 2.129973 7.348364 14.530865 34 H 5.852496 4.212320 4.460751 4.126767 11.210327 35 H 7.532173 6.996772 6.633735 5.386051 10.713919 36 H 6.045076 4.890411 4.045901 2.564182 9.715917 37 H 10.054728 8.032460 8.076547 3.348605 7.733901 38 H 11.852898 9.950640 9.785867 4.090262 5.633898 39 H 13.957026 12.179307 11.879625 5.838735 3.489487 40 H 12.512874 11.286689 10.589098 4.860446 3.493012 41 H 10.091017 8.812218 8.149544 2.474320 5.652045 42 H 3.932234 3.306802 2.067199 4.960442 12.152078 43 H 4.154951 2.790065 2.084565 5.113618 12.451439 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480340 2.538729 0.000000 14 C 4.060817 3.615597 1.517732 0.000000 15 C 4.681858 4.131577 2.686965 1.564595 0.000000 16 C 5.077813 5.052513 3.896771 2.591145 1.482953 17 C 5.836145 5.771494 4.998268 3.828769 2.454960 18 C 6.425293 5.926058 5.313559 4.369466 2.813819 19 C 5.884804 5.003781 4.510204 3.881148 2.424732 20 C 4.918021 3.924886 3.181537 2.682994 1.472789 21 C 5.489369 4.801842 2.599156 1.471908 1.581490 22 C 6.617940 6.182807 3.884371 2.622851 2.681229 23 C 8.507578 8.410315 6.087604 4.796175 4.887156 24 C 8.803448 8.386697 6.042106 4.837583 4.724320 25 C 10.204019 9.658345 7.322140 6.191091 5.954622 26 C 11.289095 10.874202 8.488302 7.335771 7.193639 27 C 12.581454 12.067352 9.695458 8.585979 8.361946 28 C 12.893213 12.179304 9.887182 8.853074 8.485697 29 C 11.962895 11.113516 8.911892 7.937470 7.471499 30 C 10.598368 9.810195 7.585631 6.568565 6.140766 31 C 14.290366 13.516419 11.247618 10.248097 9.841661 32 H 1.080138 3.134247 4.462507 4.878385 5.454765 33 H 3.148375 1.079563 2.878859 4.062262 4.430153 34 H 5.124403 5.452077 4.160406 2.760529 2.221777 35 H 7.493532 6.979367 6.341507 5.358496 3.797324 36 H 5.965621 4.905602 2.759030 2.181998 2.211435 37 H 9.279673 9.333730 7.032236 5.738101 5.863476 38 H 11.218061 10.984463 8.576500 7.390487 7.388043 39 H 13.433166 13.002953 10.602696 9.479155 9.311318 40 H 12.390447 11.395969 9.304450 8.417429 7.853838 41 H 9.922469 9.004645 6.886820 5.943940 5.411274 42 H 4.143976 2.666198 1.086726 2.175073 2.895059 43 H 3.901600 3.177461 1.093325 2.121514 3.554844 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761751 2.373266 1.346595 0.000000 20 C 2.442127 2.733844 2.354755 1.332495 0.000000 21 C 2.640447 3.725281 4.037628 3.619204 2.644906 22 C 3.104453 4.126672 4.620534 4.559292 3.864347 23 C 4.749743 5.577252 6.283831 6.593597 6.128675 24 C 4.828591 5.531264 5.926165 6.116881 5.737499 25 C 6.068870 6.585853 6.784488 7.001844 6.783399 26 C 7.182613 7.699588 8.008435 8.321914 8.109896 27 C 8.373255 8.778683 8.951012 9.268123 9.157070 28 C 8.609008 8.897301 8.840862 9.080461 9.074370 29 C 7.713225 7.962024 7.756754 7.894256 7.917183 30 C 6.403836 6.757121 6.652757 6.765725 6.685266 31 C 9.966965 10.179400 10.037162 10.281421 10.348247 32 H 5.613275 6.302863 7.021102 6.631314 5.766149 33 H 5.521170 6.145568 6.051196 4.955969 3.929526 34 H 1.082010 2.111356 3.399436 3.843463 3.429402 35 H 3.304122 2.190795 1.088143 2.158567 3.326616 36 H 3.480132 4.377466 4.349916 3.676556 2.713126 37 H 5.576307 6.348204 7.142793 7.558697 7.137742 38 H 7.278248 7.885792 8.377452 8.742607 8.450969 39 H 9.257420 9.672522 9.916280 10.283634 10.164956 40 H 8.175751 8.322838 7.930989 7.993892 8.109357 41 H 5.812440 6.128271 5.869733 5.857758 5.795245 42 H 4.299122 5.240871 5.257939 4.248734 2.947538 43 H 4.684616 5.885941 6.293353 5.539528 4.213468 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423368 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540543 1.475791 0.000000 26 C 6.092762 4.721748 3.032154 2.508935 1.400089 27 C 7.277185 5.973753 4.413338 3.780067 2.421860 28 C 7.448059 6.309130 5.212715 4.271647 2.796002 29 C 6.485979 5.518660 4.950505 3.764364 2.421356 30 C 5.126641 4.133742 3.767915 2.485200 1.399609 31 C 8.826254 7.727456 6.624514 5.707400 4.231769 32 H 6.316484 7.332821 9.050958 9.468566 10.898724 33 H 5.016043 6.466413 8.799968 8.614026 9.790198 34 H 2.971209 3.096383 4.332377 4.714727 6.047590 35 H 4.850391 5.234652 6.645116 6.196242 6.860683 36 H 1.085227 2.126335 4.476437 3.904948 4.939088 37 H 4.931832 3.482611 1.080050 2.210054 2.943451 38 H 6.288686 4.841548 2.741223 2.737985 2.161548 39 H 8.219748 6.866715 5.076361 4.654756 3.404989 40 H 6.946435 6.154462 5.889952 4.632262 3.404487 41 H 4.473643 3.736777 4.030952 2.675084 2.145756 42 H 2.759264 4.155369 6.491049 6.216746 7.364365 43 H 3.070922 4.102890 6.084188 6.130035 7.410183 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411825 2.787121 2.409021 1.386065 0.000000 31 C 3.720945 2.454475 1.435767 2.455543 3.722437 32 H 11.925188 13.244526 13.626101 12.746474 11.371687 33 H 11.060857 12.184981 12.180627 11.044743 9.796978 34 H 7.017581 8.281304 8.690323 7.937530 6.609315 35 H 8.038146 8.858622 8.655691 7.581637 6.610438 36 H 6.244462 7.311368 7.309771 6.235533 4.948756 37 H 2.926236 4.256594 5.285915 5.303289 4.303239 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147730 1.084042 2.155561 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084135 2.148045 41 H 3.390565 3.870474 3.394163 2.146468 1.083403 42 H 8.609040 9.727016 9.768420 8.695803 7.430433 43 H 8.481508 9.702622 9.978587 9.090966 7.778203 31 32 33 34 35 31 C 0.000000 32 H 15.036653 0.000000 33 H 13.469530 4.163366 0.000000 34 H 10.079639 5.524271 6.068530 0.000000 35 H 9.762538 8.060148 7.049500 4.189893 0.000000 36 H 8.627200 6.889812 4.887914 3.980457 5.092418 37 H 6.626449 9.743836 9.777973 5.032198 7.444341 38 H 4.584407 11.783617 11.266204 6.952984 8.479381 39 H 2.673774 14.058536 13.157762 9.085203 9.811527 40 H 2.675436 13.216632 11.232011 8.522237 7.679794 41 H 4.599265 10.741099 8.923781 6.170431 5.859623 42 H 11.075198 5.193275 2.573656 4.776637 6.230782 43 H 11.339760 4.807809 3.535406 4.763002 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549445 0.000000 38 H 6.585227 2.284100 0.000000 39 H 8.302929 4.712425 2.456400 0.000000 40 H 6.564852 6.320959 4.954605 4.299222 0.000000 41 H 4.165118 4.771870 4.293353 4.954500 2.479075 42 H 2.498139 7.499386 8.825829 10.684675 8.971271 43 H 3.209682 6.966417 8.491419 10.557148 9.544203 41 42 43 41 H 0.000000 42 H 6.631348 0.000000 43 H 7.174268 1.778604 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): 0.3240887 0.0641936 0.0618322 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 2862.2142541673 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 = 2862.1801619357 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000056 -0.000032 0.000023 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2857 1711. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1947 1826. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 4 cycles NFock= 4 Conv=0.75D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001237 -0.000000054 0.000000053 2 9 -0.000000215 -0.000001753 -0.000000001 3 9 -0.000001094 0.000000636 -0.000000061 4 8 0.000000997 0.000000266 0.000000139 5 1 0.000000991 0.000000619 -0.000000057 6 7 0.000000294 0.000001074 0.000000197 7 7 0.000000578 0.000000960 0.000000192 8 7 0.000000261 0.000001056 -0.000000246 9 7 0.000000153 0.000000075 0.000000025 10 7 -0.000000809 -0.000001077 0.000000031 11 6 0.000000563 0.000001314 -0.000000217 12 6 -0.000000436 0.000001898 -0.000000209 13 6 0.000000284 0.000001317 0.000000058 14 6 0.000000538 0.000000642 0.000000155 15 6 -0.000000504 -0.000000077 0.000000328 16 6 0.000000192 -0.000000779 -0.000000013 17 6 -0.000000509 -0.000001106 -0.000000104 18 6 -0.000001304 -0.000000812 -0.000000086 19 6 -0.000001553 -0.000000798 -0.000000023 20 6 -0.000000671 0.000000434 -0.000000197 21 6 -0.000000043 0.000000703 -0.000000282 22 6 0.000000260 -0.000000003 -0.000000054 23 6 0.000000857 -0.000000641 0.000000320 24 6 0.000000517 -0.000000423 -0.000000017 25 6 0.000000143 -0.000000641 0.000000008 26 6 0.000000555 -0.000000814 0.000000260 27 6 0.000000383 -0.000001171 -0.000000093 28 6 -0.000000343 -0.000000687 0.000000139 29 6 -0.000000687 -0.000000487 -0.000000239 30 6 -0.000000513 -0.000000046 0.000000069 31 6 -0.000000557 -0.000000875 -0.000000266 32 1 0.000000971 0.000000838 0.000000172 33 1 -0.000000706 0.000001694 -0.000000128 34 1 0.000000531 -0.000000649 0.000000080 35 1 -0.000001475 -0.000001465 -0.000000062 36 1 -0.000000369 0.000000669 -0.000000044 37 1 0.000001548 -0.000000721 0.000000102 38 1 0.000001205 -0.000000715 0.000000131 39 1 0.000000754 -0.000001055 0.000000051 40 1 -0.000001309 -0.000000471 -0.000000113 41 1 -0.000000886 -0.000000224 0.000000036 42 1 -0.000000324 0.000001538 -0.000000103 43 1 0.000000491 0.000001806 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001898 RMS 0.000000713 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 0.000000083 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= -2.91D-11 DEPred=-3.75D-11 R= 7.76D-01 Trust test= 7.76D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-1.13743355D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487789D-03 Quartic linear search produced a step of -0.26359. Iteration 1 RMS(Cart)= 0.00001060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29373 -0.00000 -0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 -0.00000 -0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 -0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 0.00000 0.00000 -0.00000 0.00000 2.60220 R7 2.55891 -0.00000 -0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 -0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 -0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 0.00000 0.00000 -0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 -0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 -0.00000 0.00000 -0.00000 2.86810 R19 2.05362 -0.00000 -0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 -0.00000 -0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 -0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 -0.00000 0.00000 -0.00000 0.00000 2.78150 R23 2.80238 -0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 -0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 -0.00000 -0.00000 -0.00000 -0.00000 2.98858 R26 2.54340 0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 -0.00000 -0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 -0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54470 -0.00000 -0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 -0.00000 -0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 -0.00000 -0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 0.00000 0.00000 0.00000 0.00000 2.79109 R33 2.05078 -0.00000 -0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 -0.00000 -0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 -0.00000 -0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 -0.00000 -0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 -0.00000 -0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 -0.00000 -0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 -0.00000 -0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 0.00000 0.00000 -0.00000 0.00000 2.64333 R44 2.71321 -0.00000 -0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 -0.00000 -0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 -0.00000 -0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 0.00000 0.00000 0.00000 0.00000 1.55291 A2 1.86620 -0.00000 -0.00000 -0.00000 -0.00000 1.86620 A3 1.79354 0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 -0.00000 -0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 -0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 -0.00000 -0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 -0.00000 -0.00000 -0.00000 2.12359 A12 1.92772 -0.00000 -0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 -0.00000 0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 0.00000 -0.00000 0.00000 0.00000 1.92756 A16 1.88721 -0.00000 -0.00000 -0.00000 -0.00000 1.88721 A17 1.90440 0.00000 0.00000 0.00000 0.00000 1.90440 A18 1.95828 0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 -0.00000 -0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 -0.00000 -0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 -0.00000 -0.00000 -0.00000 -0.00000 1.97400 A22 2.01216 -0.00000 -0.00000 0.00000 -0.00000 2.01216 A23 2.00480 0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11733 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2.12385 A43 2.08623 -0.00000 -0.00000 -0.00000 -0.00000 2.08623 A44 2.19223 0.00000 0.00000 -0.00000 -0.00000 2.19223 A45 2.03031 -0.00000 -0.00000 -0.00000 -0.00000 2.03031 A46 2.13710 0.00000 0.00000 -0.00000 0.00000 2.13710 A47 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A48 1.94176 -0.00000 -0.00000 0.00000 -0.00000 1.94176 A49 1.99250 -0.00000 -0.00000 -0.00000 -0.00000 1.99250 A50 2.19631 0.00000 0.00000 -0.00000 0.00000 2.19631 A51 2.09429 -0.00000 -0.00000 0.00000 -0.00000 2.09429 A52 1.93264 -0.00000 -0.00000 -0.00000 -0.00000 1.93264 A53 2.10343 0.00000 0.00000 0.00000 0.00000 2.10343 A54 2.24705 0.00000 -0.00000 0.00000 0.00000 2.24705 A55 1.99621 0.00000 0.00000 0.00000 0.00000 1.99621 A56 2.07704 -0.00000 0.00000 -0.00000 -0.00000 2.07704 A57 2.20988 -0.00000 -0.00000 0.00000 -0.00000 2.20988 A58 2.11982 -0.00000 -0.00000 -0.00000 -0.00000 2.11982 A59 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A60 2.07627 0.00000 0.00000 0.00000 0.00000 2.07627 A61 2.10805 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0.53199 D57 1.25762 -0.00000 -0.00000 -0.00000 -0.00000 1.25762 D58 -2.01165 -0.00000 -0.00000 -0.00000 -0.00000 -2.01165 D59 -0.21401 -0.00000 -0.00000 -0.00000 -0.00000 -0.21402 D60 -2.55877 -0.00000 -0.00000 -0.00000 -0.00000 -2.55878 D61 2.28535 0.00000 0.00000 0.00000 0.00000 2.28536 D62 -0.05941 0.00000 0.00000 0.00000 0.00000 -0.05941 D63 3.13515 -0.00000 -0.00000 -0.00000 -0.00000 3.13514 D64 -0.20060 -0.00000 -0.00000 -0.00000 -0.00000 -0.20060 D65 -0.02372 -0.00000 0.00000 0.00000 0.00000 -0.02372 D66 2.92372 -0.00000 0.00000 -0.00000 -0.00000 2.92372 D67 -2.82753 0.00000 0.00000 0.00000 0.00000 -2.82753 D68 0.50822 0.00000 0.00000 0.00000 0.00000 0.50822 D69 0.50432 0.00000 0.00000 0.00000 0.00000 0.50432 D70 -2.44312 0.00000 0.00000 0.00000 0.00000 -2.44311 D71 -0.26954 0.00000 -0.00000 -0.00000 -0.00000 -0.26954 D72 2.66466 -0.00000 -0.00000 -0.00000 -0.00000 2.66466 D73 2.75024 -0.00000 -0.00000 -0.00000 -0.00000 2.75024 D74 -0.25929 -0.00000 -0.00000 0.00000 0.00000 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3.13372 0.00000 0.00000 0.00000 0.00000 3.13372 D94 -0.00710 0.00000 0.00000 0.00000 0.00000 -0.00710 D95 -0.00717 0.00000 -0.00000 0.00000 -0.00000 -0.00717 D96 3.13520 0.00000 -0.00000 0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 -0.00000 0.00000 0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12397 -0.00000 -0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 -0.00000 0.00000 -0.00000 -0.01126 D101 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13371 -0.00000 -0.00000 -0.00000 -0.00000 3.13371 D104 -0.00430 -0.00000 -0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 -0.00000 -0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 -0.00000 0.00000 -0.00000 0.00000 -3.13986 D107 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D108 -0.00186 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 0.00000 -0.00000 0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 -0.00000 0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.463369D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.675993 5.266844 7.282247 2 9 0 -1.112114 8.030620 3.892257 3 9 0 3.895923 9.710000 3.958761 4 8 0 3.114754 5.646231 4.846701 5 1 0 3.306549 5.419897 3.914984 6 7 0 5.274079 7.430745 0.934980 7 7 0 4.410504 6.014517 2.459421 8 7 0 4.980438 7.078952 3.073776 9 7 0 2.050523 7.512675 8.466840 10 7 0 -0.484192 9.387392 15.401893 11 6 0 4.610232 6.276180 1.179757 12 6 0 5.484024 7.909621 2.148416 13 6 0 4.949459 7.185148 4.522132 14 6 0 3.544686 6.939806 5.041680 15 6 0 2.434319 8.036710 4.932855 16 6 0 1.071792 7.565205 4.585932 17 6 0 0.122047 8.444063 4.215710 18 6 0 0.362447 9.864354 4.399332 19 6 0 1.650032 10.255207 4.347632 20 6 0 2.671531 9.404775 4.441696 21 6 0 3.085512 7.562553 6.293822 22 6 0 2.306326 6.890286 7.353252 23 6 0 1.026426 5.483199 8.854810 24 6 0 1.324892 6.728188 9.334691 25 6 0 0.937755 7.281965 10.646718 26 6 0 0.400377 6.469929 11.652735 27 6 0 0.030942 7.006655 12.875462 28 6 0 0.201102 8.375257 13.112419 29 6 0 0.743923 9.195428 12.117791 30 6 0 1.108018 8.648374 10.897404 31 6 0 -0.177936 8.935560 14.378838 32 1 0 4.264333 5.609167 0.403776 33 1 0 5.980214 8.834830 2.399888 34 1 0 0.846365 6.508846 4.649436 35 1 0 -0.458752 10.489145 4.744765 36 1 0 3.720723 8.340007 6.705880 37 1 0 0.459416 4.694661 9.327267 38 1 0 0.277558 5.404650 11.490589 39 1 0 -0.383080 6.371224 13.650032 40 1 0 0.876398 10.255200 12.304017 41 1 0 1.529324 9.276659 10.121827 42 1 0 5.323225 8.167801 4.797207 43 1 0 5.598908 6.417469 4.951368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186910 0.000000 3 F 5.976227 5.282535 0.000000 4 O 2.854094 4.945977 4.232361 0.000000 5 H 3.744410 5.132346 4.330619 0.977809 0.000000 6 N 7.610289 7.063201 4.029587 4.811313 4.098183 7 N 5.594302 6.051198 4.021121 2.741114 1.921185 8 N 5.649276 6.220513 2.980232 2.945629 2.502398 9 N 2.566571 5.585460 5.343830 4.209704 5.164951 10 N 9.358096 11.606328 12.257029 11.762686 12.730272 11 C 6.846087 6.571222 4.474844 4.009958 3.148693 12 C 6.916761 6.823830 3.006789 4.244657 3.749784 13 C 4.691876 6.152580 2.793242 2.416558 2.486744 14 C 3.363176 4.919028 2.995005 1.377024 1.906903 15 C 3.710372 3.695953 2.425911 2.486927 2.940163 16 C 3.594111 2.338214 3.601278 2.814988 3.169646 17 C 4.681145 1.341161 3.988829 4.145155 4.401939 18 C 5.583341 2.407080 3.564180 5.056470 5.353086 19 C 5.787608 3.575697 2.343607 4.861804 5.129470 20 C 5.116864 4.062777 1.351119 3.806196 4.069389 21 C 2.869497 4.858670 3.274263 2.401521 3.209159 22 C 1.742964 4.996457 4.690434 2.912735 3.870940 23 C 1.715139 5.974081 7.076098 4.522459 5.441035 24 C 2.543880 6.103722 6.663485 4.951393 5.917079 25 C 3.990660 7.098253 7.705510 6.407429 7.375279 26 C 4.709116 8.059058 9.050643 7.373494 8.331939 27 C 6.084175 9.113345 10.087304 8.707563 9.671483 28 C 6.769670 9.319587 9.961059 9.179273 10.147452 29 C 6.299603 8.512407 8.761829 8.431274 9.386572 30 C 4.982639 7.374463 7.552763 7.046337 8.000675 31 C 8.201106 10.566930 11.214905 10.607692 11.575568 32 H 7.357313 6.851213 5.439713 4.589389 3.644414 33 H 7.422552 7.292122 2.745957 4.936083 4.594101 34 H 3.026970 2.593214 4.474844 2.434873 2.788859 35 H 6.186144 2.682909 4.493112 6.019481 6.368933 36 H 3.735966 5.600760 3.074775 3.328689 4.060503 37 H 2.447357 6.567927 8.110737 5.294504 6.158323 38 H 4.436750 8.158527 9.399842 7.228367 8.158727 39 H 6.782928 9.924680 11.107566 9.500478 10.454164 40 H 7.123287 8.925281 8.891460 9.047894 9.983069 41 H 4.915622 6.880215 6.616038 6.597010 7.520508 42 H 5.281409 6.500104 2.262424 3.352329 3.520835 43 H 4.705974 6.982964 3.837472 2.603225 2.706316 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193103 6.625939 6.152857 0.000000 10 N 15.693238 14.242259 13.681138 7.618025 0.000000 11 C 1.354116 1.321324 2.090169 7.821931 15.424070 12 C 1.321297 2.200134 1.341604 7.202012 14.610204 13 C 3.610174 2.432207 1.452574 4.906304 12.358950 14 C 4.482946 2.876433 2.439958 3.780532 11.382291 15 C 4.941097 3.756654 3.294875 3.593183 10.951840 16 C 5.568370 4.251315 4.219072 4.002764 11.078198 17 C 6.191400 5.232409 5.174119 4.760106 11.242246 18 C 6.484467 5.913651 5.553504 4.992456 11.045390 19 C 5.723416 5.400833 4.775239 4.964852 11.291799 20 C 4.792401 4.295031 3.551297 4.490822 11.405473 21 C 5.790024 4.342194 3.767400 2.407426 9.951372 22 C 7.091817 5.398529 5.049790 1.301108 8.877114 23 C 9.195608 7.255018 7.183383 2.306093 7.771035 24 C 9.308319 7.569655 7.258451 1.376635 6.866956 25 C 10.636902 8.983220 8.586847 2.458322 5.391331 26 C 11.812976 10.040196 9.744044 3.736339 4.832209 27 C 13.047814 11.342787 10.980700 4.875521 3.509434 28 C 13.225627 11.695235 11.193606 5.074033 2.595330 29 C 12.193919 10.809538 10.208904 4.227091 3.511474 30 C 10.866857 9.436269 8.869491 2.843549 4.834429 31 C 14.585138 13.101862 12.564245 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575389 16.179215 33 H 2.148496 3.228267 2.129973 7.348365 14.530864 34 H 5.852498 4.212317 4.460750 4.126771 11.210341 35 H 7.532172 6.996767 6.633732 5.386064 10.713958 36 H 6.045077 4.890411 4.045901 2.564181 9.715913 37 H 10.054731 8.032460 8.076548 3.348605 7.733900 38 H 11.852897 9.950637 9.785862 4.090261 5.633898 39 H 13.957026 12.179304 11.879620 5.838734 3.489487 40 H 12.512879 11.286690 10.589100 4.860447 3.493012 41 H 10.091022 8.812221 8.149547 2.474322 5.652045 42 H 3.932234 3.306802 2.067198 4.960441 12.152072 43 H 4.154950 2.790067 2.084566 5.113614 12.451427 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480340 2.538729 0.000000 14 C 4.060817 3.615598 1.517732 0.000000 15 C 4.681860 4.131580 2.686965 1.564595 0.000000 16 C 5.077812 5.052514 3.896769 2.591145 1.482953 17 C 5.836140 5.771492 4.998266 3.828769 2.454961 18 C 6.425289 5.926057 5.313558 4.369466 2.813819 19 C 5.884800 5.003780 4.510203 3.881147 2.424731 20 C 4.918020 3.924887 3.181536 2.682993 1.472789 21 C 5.489370 4.801843 2.599157 1.471908 1.581489 22 C 6.617941 6.182808 3.884371 2.622852 2.681229 23 C 8.507580 8.410316 6.087604 4.796175 4.887158 24 C 8.803449 8.386698 6.042104 4.837583 4.724322 25 C 10.204021 9.658346 7.322137 6.191091 5.954626 26 C 11.289095 10.874201 8.488297 7.335769 7.193644 27 C 12.581454 12.067351 9.695452 8.585977 8.361952 28 C 12.893214 12.179304 9.887178 8.853073 8.485702 29 C 11.962898 11.113518 8.911890 7.937470 7.471503 30 C 10.598371 9.810197 7.585630 6.568566 6.140770 31 C 14.290367 13.516418 11.247612 10.248096 9.841667 32 H 1.080138 3.134247 4.462507 4.878386 5.454767 33 H 3.148375 1.079562 2.878859 4.062263 4.430157 34 H 5.124402 5.452078 4.160405 2.760528 2.221777 35 H 7.493527 6.979366 6.341506 5.358496 3.797324 36 H 5.965622 4.905603 2.759030 2.181997 2.211434 37 H 9.279676 9.333731 7.032235 5.738102 5.863479 38 H 11.218060 10.984460 8.576492 7.390484 7.388047 39 H 13.433166 13.002951 10.602688 9.479153 9.311324 40 H 12.390451 11.395972 9.304449 8.417430 7.853842 41 H 9.922473 9.004650 6.886822 5.943942 5.411277 42 H 4.143976 2.666197 1.086726 2.175073 2.895059 43 H 3.901601 3.177460 1.093325 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761749 2.373265 1.346594 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640447 3.725283 4.037630 3.619205 2.644906 22 C 3.104456 4.126677 4.620539 4.559295 3.864348 23 C 4.749750 5.577263 6.283842 6.593604 6.128679 24 C 4.828599 5.531277 5.926179 6.116890 5.737504 25 C 6.068881 6.585872 6.784507 7.001857 6.783406 26 C 7.182627 7.699611 8.008459 8.321930 8.109904 27 C 8.373270 8.778710 8.951040 9.268141 9.157079 28 C 8.609022 8.897326 8.840889 9.080480 9.074379 29 C 7.713236 7.962045 7.756777 7.894273 7.917192 30 C 6.403846 6.757138 6.652776 6.765739 6.685274 31 C 9.966981 10.179427 10.037191 10.281442 10.348257 32 H 5.613273 6.302858 7.021097 6.631309 5.766148 33 H 5.521172 6.145570 6.051199 4.955971 3.929529 34 H 1.082010 2.111355 3.399436 3.843461 3.429402 35 H 3.304121 2.190796 1.088143 2.158567 3.326617 36 H 3.480133 4.377470 4.349921 3.676559 2.713128 37 H 5.576314 6.348216 7.142805 7.558704 7.137747 38 H 7.278262 7.885815 8.377475 8.742622 8.450976 39 H 9.257437 9.672551 9.916310 10.283653 10.164966 40 H 8.175762 8.322858 7.931011 7.993909 8.109365 41 H 5.812447 6.128283 5.869747 5.857769 5.795251 42 H 4.299121 5.240870 5.257939 4.248733 2.947537 43 H 4.684615 5.885939 6.293352 5.539526 4.213466 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423369 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540542 1.475791 0.000000 26 C 6.092761 4.721747 3.032154 2.508934 1.400089 27 C 7.277184 5.973752 4.413338 3.780067 2.421860 28 C 7.448059 6.309129 5.212715 4.271647 2.796002 29 C 6.485980 5.518660 4.950504 3.764364 2.421356 30 C 5.126643 4.133743 3.767914 2.485200 1.399609 31 C 8.826253 7.727456 6.624513 5.707399 4.231769 32 H 6.316484 7.332821 9.050961 9.468567 10.898726 33 H 5.016045 6.466415 8.799970 8.614027 9.790199 34 H 2.971209 3.096385 4.332383 4.714734 6.047599 35 H 4.850394 5.234658 6.645128 6.196257 6.860706 36 H 1.085227 2.126335 4.476437 3.904947 4.939086 37 H 4.931833 3.482611 1.080050 2.210053 2.943451 38 H 6.288684 4.841547 2.741223 2.737984 2.161548 39 H 8.219746 6.866714 5.076361 4.654756 3.404989 40 H 6.946436 6.154463 5.889952 4.632262 3.404487 41 H 4.473645 3.736778 4.030952 2.675084 2.145756 42 H 2.759264 4.155369 6.491049 6.216745 7.364362 43 H 3.070921 4.102889 6.084185 6.130031 7.410176 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925189 13.244528 13.626104 12.746478 11.371690 33 H 11.060855 12.184979 12.180627 11.044746 9.796981 34 H 7.017593 8.281318 8.690336 7.937540 6.609323 35 H 8.038175 8.858655 8.655724 7.581665 6.610460 36 H 6.244458 7.311364 7.309769 6.235532 4.948757 37 H 2.926237 4.256594 5.285914 5.303288 4.303238 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155562 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609034 9.727010 9.768415 8.695802 7.430432 43 H 8.481497 9.702610 9.978577 9.090960 7.778199 31 32 33 34 35 31 C 0.000000 32 H 15.036656 0.000000 33 H 13.469529 4.163366 0.000000 34 H 10.079653 5.524270 6.068532 0.000000 35 H 9.762574 8.060143 7.049502 4.189893 0.000000 36 H 8.627196 6.889812 4.887916 3.980458 5.092423 37 H 6.626448 9.743839 9.777975 5.032206 7.444354 38 H 4.584407 11.783617 11.266200 6.952997 8.479410 39 H 2.673774 14.058537 13.157758 9.085218 9.811564 40 H 2.675435 13.216636 11.232015 8.522246 7.679821 41 H 4.599264 10.741102 8.923787 6.170436 5.859639 42 H 11.075192 5.193275 2.573656 4.776636 6.230782 43 H 11.339749 4.807809 3.535404 4.763001 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549444 0.000000 38 H 6.585221 2.284102 0.000000 39 H 8.302924 4.712426 2.456400 0.000000 40 H 6.564852 6.320958 4.954605 4.299223 0.000000 41 H 4.165121 4.771869 4.293353 4.954500 2.479074 42 H 2.498139 7.499385 8.825821 10.684667 8.971271 43 H 3.209680 6.966414 8.491406 10.557133 9.544199 41 42 43 41 H 0.000000 42 H 6.631351 0.000000 43 H 7.174268 1.778603 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): 0.3240882 0.0641936 0.0618321 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 2862.2137850360 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 = 2862.1796928147 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= -0.000014 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1754. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 3309 2659. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1754. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2312 1471. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 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 0.000001207 -0.000000164 0.000000081 2 9 -0.000000183 -0.000001764 0.000000042 3 9 -0.000001147 0.000000737 -0.000000077 4 8 0.000001023 0.000000313 0.000000106 5 1 0.000000998 0.000000514 0.000000016 6 7 -0.000000029 0.000001320 -0.000000024 7 7 0.000000807 0.000001041 0.000000120 8 7 0.000000122 0.000001197 -0.000000064 9 7 0.000000150 0.000000031 0.000000044 10 7 -0.000000872 -0.000001010 -0.000000026 11 6 0.000000595 0.000001106 -0.000000078 12 6 -0.000000196 0.000001566 -0.000000011 13 6 0.000000277 0.000001291 -0.000000006 14 6 0.000000450 0.000000657 0.000000079 15 6 -0.000000275 0.000000048 -0.000000048 16 6 0.000000062 -0.000000692 -0.000000017 17 6 -0.000000619 -0.000001037 -0.000000016 18 6 -0.000001190 -0.000001068 -0.000000047 19 6 -0.000001358 -0.000000404 -0.000000055 20 6 -0.000000952 0.000000219 -0.000000139 21 6 -0.000000038 0.000000544 -0.000000123 22 6 0.000000363 0.000000008 0.000000019 23 6 0.000000987 -0.000000575 0.000000133 24 6 0.000000509 -0.000000380 0.000000009 25 6 0.000000191 -0.000000526 0.000000018 26 6 0.000000620 -0.000000777 0.000000185 27 6 0.000000334 -0.000000883 0.000000005 28 6 -0.000000377 -0.000000726 0.000000098 29 6 -0.000000746 -0.000000561 -0.000000026 30 6 -0.000000506 -0.000000247 -0.000000005 31 6 -0.000000509 -0.000000994 -0.000000205 32 1 0.000000931 0.000000836 0.000000081 33 1 -0.000000700 0.000001788 -0.000000103 34 1 0.000000518 -0.000000785 0.000000086 35 1 -0.000001501 -0.000001436 -0.000000061 36 1 -0.000000422 0.000000786 -0.000000052 37 1 0.000001509 -0.000000750 0.000000106 38 1 0.000001158 -0.000000770 0.000000097 39 1 0.000000681 -0.000001039 0.000000028 40 1 -0.000001284 -0.000000469 -0.000000098 41 1 -0.000000799 -0.000000218 -0.000000020 42 1 -0.000000344 0.000001526 -0.000000070 43 1 0.000000557 0.000001747 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001788 RMS 0.000000700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000060 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= -2.64D-11 DEPred=-1.46D-11 R= 1.80D+00 Trust test= 1.80D+00 RLast= 2.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-5.67762391D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 -0.00000 -0.00000 3.24114 R3 2.53443 -0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 0.00000 0.00000 0.00000 2.55325 R5 1.84779 0.00000 0.00000 -0.00000 -0.00000 1.84779 R6 2.60220 0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 0.00000 0.00000 0.00000 2.55891 R8 2.49689 0.00000 0.00000 0.00000 0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 -0.00000 -0.00000 2.49694 R11 2.53526 0.00000 0.00000 -0.00000 -0.00000 2.53526 R12 2.74497 -0.00000 0.00000 -0.00000 -0.00000 2.74497 R13 2.45874 0.00000 0.00000 -0.00000 -0.00000 2.45874 R14 2.60146 0.00000 0.00000 -0.00000 -0.00000 2.60146 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 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2.58372 R35 2.04100 -0.00000 0.00000 0.00000 0.00000 2.04100 R36 2.78884 0.00000 0.00000 0.00000 0.00000 2.78884 R37 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 0.00000 0.00000 -0.00000 -0.00000 2.64488 R39 2.61822 -0.00000 0.00000 0.00000 0.00000 2.61822 R40 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R41 2.64438 0.00000 0.00000 -0.00000 -0.00000 2.64438 R42 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 -0.00000 0.00000 -0.00000 -0.00000 2.64333 R44 2.71321 -0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 -0.00000 0.00000 0.00000 0.00000 2.61928 R46 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R47 2.04733 -0.00000 0.00000 0.00000 0.00000 2.04733 A1 1.55291 0.00000 0.00000 -0.00000 -0.00000 1.55291 A2 1.86620 -0.00000 0.00000 0.00000 0.00000 1.86620 A3 1.79354 0.00000 0.00000 -0.00000 -0.00000 1.79354 A4 1.79261 0.00000 0.00000 0.00000 0.00000 1.79261 A5 1.90881 0.00000 0.00000 -0.00000 -0.00000 1.90881 A6 2.09514 -0.00000 0.00000 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-0.00717 D96 3.13519 -0.00000 0.00000 0.00000 0.00000 3.13520 D97 -0.00477 -0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 -0.00000 0.00000 -0.00000 -0.00000 -3.13999 D99 3.12396 0.00000 0.00000 0.00000 0.00000 3.12397 D100 -0.01126 0.00000 0.00000 0.00000 0.00000 -0.01126 D101 -0.00155 -0.00000 0.00000 -0.00000 -0.00000 -0.00155 D102 -3.13956 -0.00000 0.00000 -0.00000 -0.00000 -3.13956 D103 3.13371 0.00000 0.00000 0.00000 0.00000 3.13371 D104 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 0.00000 0.00000 0.00000 0.00000 0.00342 D106 -3.13986 0.00000 0.00000 -0.00000 -0.00000 -3.13986 D107 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D108 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D109 0.00100 -0.00000 0.00000 -0.00000 -0.00000 0.00100 D110 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D111 -3.13890 0.00000 0.00000 0.00000 0.00000 -3.13890 D112 0.00191 0.00000 0.00000 -0.00000 -0.00000 0.00191 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-6.545865D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.676006 5.266839 7.282250 2 9 0 -1.112115 8.030617 3.892284 3 9 0 3.895923 9.710000 3.958763 4 8 0 3.114763 5.646227 4.846702 5 1 0 3.306552 5.419894 3.914983 6 7 0 5.274063 7.430754 0.934973 7 7 0 4.410497 6.014520 2.459414 8 7 0 4.980435 7.078955 3.073770 9 7 0 2.050536 7.512670 8.466842 10 7 0 -0.484220 9.387405 15.401876 11 6 0 4.610218 6.276187 1.179750 12 6 0 5.484015 7.909626 2.148409 13 6 0 4.949464 7.185147 4.522126 14 6 0 3.544693 6.939803 5.041680 15 6 0 2.434325 8.036706 4.932859 16 6 0 1.071797 7.565201 4.585943 17 6 0 0.122049 8.444060 4.215731 18 6 0 0.362449 9.864349 4.399355 19 6 0 1.650034 10.255205 4.347648 20 6 0 2.671533 9.404772 4.441703 21 6 0 3.085524 7.562548 6.293823 22 6 0 2.306340 6.890281 7.353255 23 6 0 1.026436 5.483195 8.854811 24 6 0 1.324902 6.728185 9.334692 25 6 0 0.937759 7.281964 10.646716 26 6 0 0.400369 6.469932 11.652730 27 6 0 0.030926 7.006662 12.875453 28 6 0 0.201091 8.375263 13.112410 29 6 0 0.743926 9.195429 12.117786 30 6 0 1.108028 8.648372 10.897403 31 6 0 -0.177956 8.935570 14.378825 32 1 0 4.264314 5.609177 0.403769 33 1 0 5.980207 8.834835 2.399880 34 1 0 0.846370 6.508841 4.649446 35 1 0 -0.458748 10.489140 4.744794 36 1 0 3.720735 8.340003 6.705880 37 1 0 0.459424 4.694658 9.327267 38 1 0 0.277545 5.404653 11.490584 39 1 0 -0.383107 6.371233 13.650019 40 1 0 0.876404 10.255201 12.304012 41 1 0 1.529344 9.276654 10.121828 42 1 0 5.323231 8.167799 4.797201 43 1 0 5.598916 6.417467 4.951356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186902 0.000000 3 F 5.976226 5.282536 0.000000 4 O 2.854094 4.945980 4.232363 0.000000 5 H 3.744408 5.132349 4.330621 0.977809 0.000000 6 N 7.610287 7.063200 4.029583 4.811314 4.098184 7 N 5.594302 6.051199 4.021120 2.741115 1.921186 8 N 5.649276 6.220514 2.980232 2.945629 2.502400 9 N 2.566571 5.585447 5.343827 4.209703 5.164950 10 N 9.358096 11.606284 12.257020 11.762686 12.730271 11 C 6.846085 6.571221 4.474841 4.009958 3.148695 12 C 6.916761 6.823831 3.006787 4.244657 3.749786 13 C 4.691878 6.152581 2.793244 2.416558 2.486745 14 C 3.363176 4.919029 2.995007 1.377024 1.906903 15 C 3.710370 3.695953 2.425911 2.486927 2.940162 16 C 3.594107 2.338214 3.601278 2.814989 3.169646 17 C 4.681138 1.341161 3.988829 4.145157 4.401941 18 C 5.583334 2.407080 3.564180 5.056471 5.353087 19 C 5.787604 3.575698 2.343607 4.861807 5.129472 20 C 5.116862 4.062777 1.351120 3.806197 4.069390 21 C 2.869496 4.858667 3.274263 2.401521 3.209159 22 C 1.742964 4.996450 4.690433 2.912735 3.870940 23 C 1.715139 5.974063 7.076095 4.522458 5.441033 24 C 2.543880 6.103703 6.663481 4.951393 5.917078 25 C 3.990661 7.098226 7.705505 6.407429 7.375278 26 C 4.709116 8.059024 9.050639 7.373496 8.331939 27 C 6.084175 9.113306 10.087299 8.707564 9.671483 28 C 6.769670 9.319550 9.961052 9.179273 10.147451 29 C 6.299603 8.512376 8.761822 8.431273 9.386570 30 C 4.982639 7.374439 7.552757 7.046336 8.000673 31 C 8.201106 10.566888 11.214897 10.607693 11.575567 32 H 7.357311 6.851211 5.439710 4.589389 3.644414 33 H 7.422552 7.292123 2.745955 4.936084 4.594103 34 H 3.026966 2.593214 4.474844 2.434875 2.788859 35 H 6.186136 2.682908 4.493112 6.019482 6.368934 36 H 3.735967 5.600756 3.074774 3.328689 4.060503 37 H 2.447357 6.567906 8.110734 5.294504 6.158321 38 H 4.436751 8.158492 9.399840 7.228370 8.158728 39 H 6.782928 9.924636 11.107561 9.500480 10.454165 40 H 7.123286 8.925253 8.891452 9.047893 9.983067 41 H 4.915621 6.880199 6.616030 6.597008 7.520505 42 H 5.281409 6.500105 2.262426 3.352329 3.520836 43 H 4.705978 6.982966 3.837473 2.603225 2.706317 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193100 6.625938 6.152857 0.000000 10 N 15.693234 14.242258 13.681141 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821928 15.424066 12 C 1.321297 2.200134 1.341604 7.202011 14.610204 13 C 3.610174 2.432207 1.452574 4.906306 12.358957 14 C 4.482945 2.876432 2.439957 3.780532 11.382292 15 C 4.941091 3.756650 3.294872 3.593181 10.951831 16 C 5.568366 4.251312 4.219071 4.002757 11.078177 17 C 6.191398 5.232408 5.174119 4.760095 11.242211 18 C 6.484464 5.913649 5.553503 4.992443 11.045351 19 C 5.723413 5.400832 4.775239 4.964843 11.291770 20 C 4.792396 4.295029 3.551295 4.490817 11.405458 21 C 5.790022 4.342192 3.767399 2.407426 9.951372 22 C 7.091815 5.398528 5.049790 1.301108 8.877114 23 C 9.195606 7.255017 7.183384 2.306093 7.771035 24 C 9.308317 7.569654 7.258451 1.376635 6.866957 25 C 10.636900 8.983220 8.586848 2.458322 5.391331 26 C 11.812975 10.040198 9.744048 3.736340 4.832209 27 C 13.047812 11.342788 10.980704 4.875522 3.509434 28 C 13.225624 11.695235 11.193608 5.074033 2.595330 29 C 12.193914 10.809536 10.208903 4.227091 3.511473 30 C 10.866851 9.436267 8.869490 2.843548 4.834429 31 C 14.585134 13.101862 12.564247 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575386 16.179208 33 H 2.148496 3.228266 2.129973 7.348365 14.530865 34 H 5.852495 4.212315 4.460749 4.126766 11.210323 35 H 7.532169 6.996765 6.633731 5.386049 10.713910 36 H 6.045075 4.890410 4.045901 2.564182 9.715917 37 H 10.054728 8.032460 8.076549 3.348605 7.733900 38 H 11.852898 9.950641 9.785869 4.090262 5.633898 39 H 13.957026 12.179307 11.879626 5.838734 3.489487 40 H 12.512871 11.286686 10.589097 4.860446 3.493012 41 H 10.091015 8.812216 8.149543 2.474321 5.652045 42 H 3.932234 3.306802 2.067198 4.960442 12.152080 43 H 4.154951 2.790067 2.084566 5.113620 12.451443 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480340 2.538729 0.000000 14 C 4.060816 3.615597 1.517732 0.000000 15 C 4.681854 4.131577 2.686965 1.564595 0.000000 16 C 5.077807 5.052512 3.896770 2.591145 1.482953 17 C 5.836138 5.771492 4.998267 3.828769 2.454960 18 C 6.425286 5.926056 5.313558 4.369466 2.813819 19 C 5.884798 5.003779 4.510204 3.881148 2.424732 20 C 4.918015 3.924884 3.181536 2.682994 1.472789 21 C 5.489367 4.801842 2.599157 1.471908 1.581490 22 C 6.617939 6.182807 3.884372 2.622851 2.681228 23 C 8.507578 8.410316 6.087606 4.796175 4.887154 24 C 8.803447 8.386698 6.042107 4.837583 4.724318 25 C 10.204018 9.658345 7.322142 6.191092 5.954621 26 C 11.289095 10.874203 8.488304 7.335771 7.193638 27 C 12.581453 12.067353 9.695460 8.585979 8.361944 28 C 12.893211 12.179304 9.887184 8.853074 8.485695 29 C 11.962893 11.113515 8.911893 7.937470 7.471497 30 C 10.598366 9.810194 7.585632 6.568565 6.140764 31 C 14.290363 13.516418 11.247619 10.248097 9.841658 32 H 1.080138 3.134247 4.462507 4.878384 5.454760 33 H 3.148375 1.079562 2.878859 4.062263 4.430155 34 H 5.124399 5.452077 4.160406 2.760529 2.221777 35 H 7.493525 6.979365 6.341506 5.358495 3.797324 36 H 5.965620 4.905602 2.759031 2.181998 2.211435 37 H 9.279674 9.333731 7.032238 5.738102 5.863474 38 H 11.218062 10.984464 8.576502 7.390487 7.388041 39 H 13.433165 13.002954 10.602698 9.479156 9.311316 40 H 12.390444 11.395968 9.304450 8.417428 7.853836 41 H 9.922467 9.004644 6.886820 5.943940 5.411272 42 H 4.143976 2.666197 1.086726 2.175073 2.895059 43 H 3.901601 3.177460 1.093325 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761751 2.373266 1.346595 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640447 3.725281 4.037627 3.619203 2.644906 22 C 3.104452 4.126671 4.620532 4.559290 3.864346 23 C 4.749741 5.577249 6.283827 6.593594 6.128673 24 C 4.828589 5.531261 5.926162 6.116878 5.737498 25 C 6.068868 6.585850 6.784483 7.001840 6.783397 26 C 7.182611 7.699584 8.008430 8.321910 8.109894 27 C 8.373252 8.778679 8.951007 9.268118 9.157067 28 C 8.609005 8.897296 8.840856 9.080456 9.074367 29 C 7.713222 7.962020 7.756749 7.894251 7.917180 30 C 6.403834 6.757118 6.652752 6.765721 6.685264 31 C 9.966961 10.179394 10.037155 10.281415 10.348243 32 H 5.613268 6.302854 7.021093 6.631306 5.766143 33 H 5.521171 6.145570 6.051198 4.955970 3.929528 34 H 1.082010 2.111356 3.399436 3.843463 3.429402 35 H 3.304121 2.190795 1.088143 2.158567 3.326616 36 H 3.480132 4.377466 4.349916 3.676555 2.713126 37 H 5.576304 6.348199 7.142788 7.558693 7.137740 38 H 7.278246 7.885788 8.377447 8.742603 8.450967 39 H 9.257417 9.672517 9.916275 10.283629 10.164953 40 H 8.175748 8.322835 7.930984 7.993887 8.109354 41 H 5.812439 6.128269 5.869730 5.857755 5.795242 42 H 4.299122 5.240870 5.257938 4.248733 2.947538 43 H 4.684616 5.885940 6.293352 5.539527 4.213467 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423368 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540543 1.475791 0.000000 26 C 6.092762 4.721748 3.032154 2.508935 1.400089 27 C 7.277185 5.973753 4.413338 3.780067 2.421860 28 C 7.448059 6.309130 5.212715 4.271647 2.796002 29 C 6.485979 5.518660 4.950504 3.764364 2.421356 30 C 5.126641 4.133742 3.767915 2.485200 1.399609 31 C 8.826253 7.727456 6.624513 5.707399 4.231769 32 H 6.316482 7.332819 9.050957 9.468564 10.898722 33 H 5.016044 6.466414 8.799970 8.614027 9.790199 34 H 2.971209 3.096383 4.332374 4.714725 6.047588 35 H 4.850391 5.234650 6.645110 6.196237 6.860677 36 H 1.085227 2.126335 4.476438 3.904949 4.939088 37 H 4.931833 3.482611 1.080050 2.210054 2.943451 38 H 6.288687 4.841548 2.741223 2.737985 2.161548 39 H 8.219748 6.866715 5.076361 4.654756 3.404989 40 H 6.946435 6.154462 5.889952 4.632262 3.404487 41 H 4.473643 3.736777 4.030953 2.675084 2.145756 42 H 2.759264 4.155369 6.491051 6.216747 7.364366 43 H 3.070923 4.102892 6.084192 6.130039 7.410187 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925187 13.244524 13.626098 12.746471 11.371684 33 H 11.060858 12.184982 12.180628 11.044744 9.796979 34 H 7.017579 8.281302 8.690321 7.937528 6.609313 35 H 8.038140 8.858615 8.655684 7.581630 6.610432 36 H 6.244463 7.311369 7.309772 6.235533 4.948757 37 H 2.926237 4.256594 5.285915 5.303289 4.303239 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155561 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609041 9.727018 9.768421 8.695805 7.430434 43 H 8.481512 9.702627 9.978591 9.090969 7.778206 31 32 33 34 35 31 C 0.000000 32 H 15.036649 0.000000 33 H 13.469530 4.163366 0.000000 34 H 10.079636 5.524265 6.068531 0.000000 35 H 9.762529 8.060139 7.049502 4.189893 0.000000 36 H 8.627200 6.889810 4.887915 3.980458 5.092418 37 H 6.626448 9.743836 9.777975 5.032195 7.444334 38 H 4.584407 11.783616 11.266206 6.952982 8.479375 39 H 2.673774 14.058534 13.157763 9.085200 9.811520 40 H 2.675435 13.216627 11.232011 8.522235 7.679787 41 H 4.599264 10.741095 8.923781 6.170430 5.859618 42 H 11.075199 5.193274 2.573656 4.776636 6.230782 43 H 11.339765 4.807810 3.535404 4.763002 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549446 0.000000 38 H 6.585227 2.284100 0.000000 39 H 8.302929 4.712425 2.456400 0.000000 40 H 6.564852 6.320959 4.954605 4.299222 0.000000 41 H 4.165118 4.771870 4.293353 4.954500 2.479074 42 H 2.498140 7.499388 8.825831 10.684677 8.971272 43 H 3.209683 6.966422 8.491424 10.557153 9.544206 41 42 43 41 H 0.000000 42 H 6.631349 0.000000 43 H 7.174270 1.778603 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): 0.3240891 0.0641936 0.0618322 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 2862.2146047967 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 = 2862.1805125536 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-67601.chk" B after Tr= 0.000019 -0.000011 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= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1800 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1889 67. Error on total polarization charges = 0.00563 SCF Done: E(RwB97XD) = -1754.30474571 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001217 -0.000000151 0.000000106 2 9 -0.000000227 -0.000001782 -0.000000020 3 9 -0.000001152 0.000000660 -0.000000071 4 8 0.000000975 0.000000384 0.000000091 5 1 0.000001039 0.000000571 0.000000012 6 7 0.000000246 0.000001138 0.000000065 7 7 0.000000626 0.000001001 0.000000099 8 7 0.000000269 0.000001149 -0.000000122 9 7 0.000000064 0.000000049 -0.000000038 10 7 -0.000000736 -0.000001114 -0.000000027 11 6 0.000000610 0.000001182 -0.000000100 12 6 -0.000000422 0.000001756 -0.000000128 13 6 0.000000173 0.000001347 0.000000007 14 6 0.000000477 0.000000543 0.000000121 15 6 -0.000000357 0.000000037 0.000000261 16 6 0.000000048 -0.000000687 0.000000003 17 6 -0.000000498 -0.000001146 -0.000000086 18 6 -0.000001237 -0.000000885 -0.000000142 19 6 -0.000001518 -0.000000678 -0.000000094 20 6 -0.000000694 0.000000387 -0.000000083 21 6 -0.000000039 0.000000625 -0.000000171 22 6 0.000000288 0.000000052 -0.000000010 23 6 0.000000979 -0.000000563 0.000000206 24 6 0.000000492 -0.000000395 0.000000036 25 6 0.000000142 -0.000000552 0.000000013 26 6 0.000000614 -0.000000774 0.000000122 27 6 0.000000413 -0.000001110 -0.000000026 28 6 -0.000000293 -0.000000786 0.000000011 29 6 -0.000000709 -0.000000449 -0.000000223 30 6 -0.000000543 -0.000000256 -0.000000037 31 6 -0.000000703 -0.000000759 0.000000066 32 1 0.000000974 0.000000827 0.000000105 33 1 -0.000000691 0.000001748 -0.000000108 34 1 0.000000521 -0.000000727 0.000000055 35 1 -0.000001501 -0.000001430 -0.000000065 36 1 -0.000000376 0.000000721 -0.000000035 37 1 0.000001548 -0.000000764 0.000000131 38 1 0.000001215 -0.000000762 0.000000127 39 1 0.000000758 -0.000001072 0.000000102 40 1 -0.000001318 -0.000000431 -0.000000091 41 1 -0.000000884 -0.000000203 -0.000000023 42 1 -0.000000321 0.000001554 -0.000000081 43 1 0.000000530 0.000001747 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001782 RMS 0.000000708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000464 RMS 0.000000107 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= 3.87D-11 DEPred=-6.55D-12 R=-5.91D+00 Trust test=-5.91D+00 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00299 0.00384 0.00494 0.00871 0.01184 Eigenvalues --- 0.01336 0.01572 0.01686 0.01738 0.01821 Eigenvalues --- 0.01961 0.01982 0.02021 0.02045 0.02108 Eigenvalues --- 0.02139 0.02156 0.02173 0.02202 0.02208 Eigenvalues --- 0.02219 0.02239 0.02271 0.02353 0.02384 Eigenvalues --- 0.02508 0.02561 0.02603 0.02625 0.03100 Eigenvalues --- 0.03221 0.03934 0.04875 0.05538 0.05786 Eigenvalues --- 0.05803 0.06162 0.06551 0.07085 0.07553 Eigenvalues --- 0.07635 0.08094 0.09274 0.11185 0.12380 Eigenvalues --- 0.13287 0.15104 0.15780 0.15848 0.15910 Eigenvalues --- 0.15993 0.15999 0.16006 0.16021 0.16192 Eigenvalues --- 0.16593 0.17423 0.19472 0.20626 0.21263 Eigenvalues --- 0.22006 0.22596 0.22872 0.23100 0.23859 Eigenvalues --- 0.24085 0.24531 0.24880 0.25004 0.25136 Eigenvalues --- 0.25905 0.26020 0.26480 0.26978 0.28121 Eigenvalues --- 0.29610 0.30028 0.31164 0.31346 0.32838 Eigenvalues --- 0.33297 0.33588 0.34403 0.34776 0.34962 Eigenvalues --- 0.35111 0.35231 0.35304 0.35414 0.35422 Eigenvalues --- 0.35480 0.35521 0.35703 0.35865 0.36033 Eigenvalues --- 0.36168 0.36498 0.37052 0.40635 0.42445 Eigenvalues --- 0.42552 0.43747 0.44750 0.45859 0.46599 Eigenvalues --- 0.47334 0.47954 0.48246 0.49968 0.50374 Eigenvalues --- 0.51034 0.52121 0.52805 0.53011 0.54278 Eigenvalues --- 0.55314 0.57241 0.57961 0.58801 0.60828 Eigenvalues --- 0.64524 0.68409 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-2.68942640D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99487794D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29372 -0.00000 0.00000 -0.00000 -0.00000 3.29372 R2 3.24114 0.00000 0.00000 0.00000 0.00000 3.24114 R3 2.53443 -0.00000 0.00000 -0.00000 -0.00000 2.53443 R4 2.55325 -0.00000 0.00000 -0.00000 -0.00000 2.55325 R5 1.84779 0.00000 0.00000 0.00000 0.00000 1.84779 R6 2.60220 -0.00000 0.00000 0.00000 0.00000 2.60220 R7 2.55891 -0.00000 0.00000 -0.00000 -0.00000 2.55891 R8 2.49689 -0.00000 0.00000 -0.00000 -0.00000 2.49689 R9 2.56006 -0.00000 0.00000 -0.00000 -0.00000 2.56006 R10 2.49694 0.00000 0.00000 0.00000 0.00000 2.49694 R11 2.53526 0.00000 0.00000 0.00000 0.00000 2.53526 R12 2.74497 0.00000 0.00000 0.00000 0.00000 2.74497 R13 2.45874 -0.00000 0.00000 0.00000 0.00000 2.45874 R14 2.60146 0.00000 0.00000 0.00000 0.00000 2.60146 R15 2.19126 -0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.04117 -0.00000 0.00000 -0.00000 -0.00000 2.04117 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86810 -0.00000 0.00000 -0.00000 -0.00000 2.86810 R19 2.05362 0.00000 0.00000 -0.00000 -0.00000 2.05362 R20 2.06608 -0.00000 0.00000 -0.00000 -0.00000 2.06608 R21 2.95666 -0.00000 0.00000 0.00000 0.00000 2.95666 R22 2.78150 -0.00000 0.00000 0.00000 0.00000 2.78150 R23 2.80237 0.00000 0.00000 0.00000 0.00000 2.80238 R24 2.78317 -0.00000 0.00000 0.00000 0.00000 2.78317 R25 2.98858 0.00000 0.00000 -0.00001 -0.00001 2.98858 R26 2.54340 0.00000 0.00000 0.00000 0.00000 2.54340 R27 2.04470 -0.00000 0.00000 -0.00000 -0.00000 2.04470 R28 2.74416 0.00000 0.00000 0.00000 0.00000 2.74416 R29 2.54469 -0.00000 0.00000 -0.00000 -0.00000 2.54469 R30 2.05629 -0.00000 0.00000 -0.00000 -0.00000 2.05629 R31 2.51805 -0.00000 0.00000 -0.00000 -0.00000 2.51805 R32 2.79109 0.00000 0.00000 0.00000 0.00000 2.79109 R33 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R34 2.58372 -0.00000 0.00000 -0.00000 -0.00000 2.58372 R35 2.04100 -0.00000 0.00000 -0.00000 -0.00000 2.04100 R36 2.78884 -0.00000 0.00000 -0.00000 -0.00000 2.78884 R37 2.64578 0.00000 0.00000 0.00000 0.00000 2.64578 R38 2.64488 0.00000 0.00000 0.00000 0.00000 2.64488 R39 2.61822 -0.00000 0.00000 -0.00000 -0.00000 2.61822 R40 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R41 2.64438 0.00000 0.00000 0.00000 0.00000 2.64438 R42 2.04854 0.00000 0.00000 -0.00000 -0.00000 2.04854 R43 2.64333 0.00000 0.00000 0.00000 0.00000 2.64334 R44 2.71321 0.00000 0.00000 -0.00000 -0.00000 2.71321 R45 2.61928 -0.00000 0.00000 -0.00000 -0.00000 2.61928 R46 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R47 2.04733 -0.00000 0.00000 -0.00000 -0.00000 2.04733 A1 1.55291 0.00000 0.00000 0.00000 0.00000 1.55291 A2 1.86620 -0.00000 0.00000 -0.00000 -0.00000 1.86619 A3 1.79354 0.00000 0.00000 0.00000 0.00000 1.79354 A4 1.79261 -0.00000 0.00000 -0.00000 -0.00000 1.79261 A5 1.90881 0.00000 0.00000 0.00000 0.00000 1.90881 A6 2.09514 -0.00000 0.00000 0.00000 0.00000 2.09514 A7 2.27901 -0.00000 0.00000 -0.00000 -0.00000 2.27901 A8 1.95045 -0.00000 0.00000 -0.00000 -0.00000 1.95045 A9 2.00206 0.00000 0.00000 0.00000 0.00000 2.00206 A10 2.15754 0.00000 0.00000 0.00000 0.00000 2.15754 A11 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12358 A12 1.92772 -0.00000 0.00000 -0.00000 -0.00000 1.92772 A13 2.21125 0.00000 0.00000 0.00000 0.00000 2.21125 A14 2.14420 0.00000 0.00000 0.00000 0.00000 2.14420 A15 1.92756 0.00000 0.00000 0.00000 0.00000 1.92756 A16 1.88721 -0.00000 0.00000 -0.00000 -0.00000 1.88721 A17 1.90440 -0.00000 0.00000 0.00000 0.00000 1.90441 A18 1.95828 -0.00000 0.00000 0.00000 0.00000 1.95828 A19 1.87749 -0.00000 0.00000 -0.00000 -0.00000 1.87749 A20 1.90840 0.00000 0.00000 -0.00000 -0.00000 1.90840 A21 1.97400 0.00000 0.00000 0.00000 0.00000 1.97400 A22 2.01216 0.00000 0.00000 -0.00000 -0.00000 2.01215 A23 2.00480 0.00000 0.00000 0.00000 0.00000 2.00480 A24 2.11732 -0.00000 0.00000 -0.00000 -0.00000 2.11732 A25 2.10779 -0.00000 0.00000 0.00000 0.00000 2.10779 A26 2.03244 0.00000 0.00000 -0.00000 -0.00000 2.03243 A27 2.16533 -0.00000 0.00000 -0.00000 -0.00000 2.16532 A28 1.94476 -0.00000 0.00000 -0.00000 -0.00000 1.94476 A29 2.07638 0.00000 0.00000 0.00001 0.00001 2.07638 A30 2.09343 -0.00000 0.00000 0.00000 0.00000 2.09343 A31 2.10027 0.00000 0.00000 0.00000 0.00000 2.10028 A32 2.08071 0.00000 0.00000 0.00000 0.00000 2.08071 A33 2.10207 -0.00000 0.00000 -0.00000 -0.00000 2.10207 A34 2.11110 0.00000 0.00000 0.00000 0.00000 2.11110 A35 2.07641 -0.00000 0.00000 0.00000 0.00000 2.07641 A36 2.07951 -0.00000 0.00000 -0.00000 -0.00000 2.07951 A37 2.02342 -0.00000 0.00000 -0.00000 -0.00000 2.02341 A38 2.06780 0.00000 0.00000 0.00000 0.00000 2.06780 A39 2.17382 0.00000 0.00000 0.00000 0.00000 2.17382 A40 2.14725 0.00000 0.00000 0.00001 0.00001 2.14726 A41 2.06576 -0.00000 0.00000 0.00000 0.00000 2.06576 A42 2.12385 0.00000 0.00000 0.00000 0.00000 2.12386 A43 2.08623 -0.00000 0.00000 -0.00000 -0.00000 2.08623 A44 2.19223 -0.00000 0.00000 -0.00000 -0.00000 2.19223 A45 2.03031 -0.00000 0.00000 -0.00000 -0.00000 2.03031 A46 2.13710 0.00000 0.00000 0.00001 0.00001 2.13710 A47 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A48 1.94176 -0.00000 0.00000 -0.00000 -0.00000 1.94176 A49 1.99250 -0.00000 0.00000 -0.00000 -0.00000 1.99250 A50 2.19631 0.00000 0.00000 0.00000 0.00000 2.19632 A51 2.09429 0.00000 0.00000 -0.00000 -0.00000 2.09429 A52 1.93264 -0.00000 0.00000 -0.00000 -0.00000 1.93264 A53 2.10343 0.00000 0.00000 0.00000 0.00000 2.10343 A54 2.24705 0.00000 0.00000 -0.00000 -0.00000 2.24705 A55 1.99621 0.00000 0.00000 0.00000 0.00000 1.99622 A56 2.07704 0.00000 0.00000 0.00000 0.00000 2.07704 A57 2.20988 -0.00000 0.00000 -0.00000 -0.00000 2.20988 A58 2.11982 -0.00000 0.00000 -0.00000 -0.00000 2.11982 A59 2.08709 0.00000 0.00000 0.00000 0.00000 2.08709 A60 2.07627 0.00000 0.00000 0.00000 0.00000 2.07627 A61 2.10805 0.00000 0.00000 -0.00000 -0.00000 2.10805 A62 2.10103 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A63 2.07403 -0.00000 0.00000 0.00000 0.00000 2.07403 A64 2.08966 -0.00000 0.00000 -0.00000 -0.00000 2.08966 A65 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A66 2.09294 0.00000 0.00000 0.00000 0.00000 2.09294 A67 2.09467 0.00000 0.00000 0.00000 0.00000 2.09467 A68 2.09316 -0.00000 0.00000 -0.00000 -0.00000 2.09316 A69 2.09535 -0.00000 0.00000 -0.00000 -0.00000 2.09534 A70 2.09046 -0.00000 0.00000 -0.00000 -0.00000 2.09046 A71 2.09260 0.00000 0.00000 0.00000 0.00000 2.09260 A72 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A73 2.10722 -0.00000 0.00000 -0.00000 -0.00000 2.10722 A74 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A75 2.09852 -0.00000 0.00000 -0.00000 -0.00000 2.09852 A76 3.14096 -0.00000 0.00000 -0.00000 -0.00000 3.14095 A77 3.14168 0.00000 0.00000 0.00000 0.00000 3.14169 D1 0.00886 -0.00000 0.00000 0.00000 0.00000 0.00886 D2 3.13651 -0.00000 0.00000 -0.00001 -0.00001 3.13651 D3 -0.00978 0.00000 0.00000 -0.00000 -0.00000 -0.00978 D4 3.12066 0.00000 0.00000 -0.00000 -0.00000 3.12066 D5 -0.84428 -0.00000 0.00000 -0.00001 -0.00001 -0.84429 D6 1.69929 -0.00000 0.00000 -0.00002 -0.00002 1.69928 D7 2.92279 0.00000 0.00000 -0.00002 -0.00002 2.92277 D8 -0.00841 -0.00000 0.00000 -0.00000 -0.00000 -0.00841 D9 3.13385 -0.00000 0.00000 -0.00000 -0.00000 3.13385 D10 0.00781 0.00000 0.00000 0.00000 0.00000 0.00782 D11 -3.12800 -0.00000 0.00000 -0.00000 -0.00000 -3.12800 D12 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D13 3.12076 0.00000 0.00000 0.00001 0.00001 3.12077 D14 0.00545 0.00000 0.00000 0.00000 0.00000 0.00545 D15 -3.13680 -0.00000 0.00000 -0.00000 -0.00000 -3.13680 D16 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D17 3.13099 0.00000 0.00000 0.00000 0.00000 3.13099 D18 -3.12315 -0.00000 0.00000 -0.00001 -0.00001 -3.12316 D19 0.01293 -0.00000 0.00000 -0.00000 -0.00000 0.01292 D20 -0.84890 0.00000 0.00000 0.00001 0.00001 -0.84889 D21 -2.99769 -0.00000 0.00000 0.00001 0.00001 -2.99768 D22 1.21137 -0.00000 0.00000 0.00001 0.00001 1.21139 D23 2.26705 0.00000 0.00000 0.00002 0.00002 2.26707 D24 0.11826 0.00000 0.00000 0.00002 0.00002 0.11827 D25 -1.95586 0.00000 0.00000 0.00002 0.00002 -1.95585 D26 -0.00529 0.00000 0.00000 0.00000 0.00000 -0.00529 D27 -3.13384 0.00000 0.00000 0.00001 0.00001 -3.13383 D28 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D29 -3.13413 -0.00000 0.00000 -0.00001 -0.00001 -3.13413 D30 1.16500 -0.00000 0.00000 -0.00000 -0.00000 1.16500 D31 -1.33827 -0.00000 0.00000 0.00000 0.00000 -1.33827 D32 -2.64306 -0.00000 0.00000 0.00000 0.00000 -2.64306 D33 -3.01131 0.00000 0.00000 -0.00000 -0.00000 -3.01131 D34 0.76861 -0.00000 0.00000 -0.00000 -0.00000 0.76861 D35 -0.53618 0.00000 0.00000 0.00000 0.00000 -0.53618 D36 -0.91170 -0.00000 0.00000 -0.00000 -0.00000 -0.91170 D37 2.86822 -0.00000 0.00000 -0.00000 -0.00000 2.86822 D38 1.56342 -0.00000 0.00000 0.00000 0.00000 1.56342 D39 -0.03816 -0.00000 0.00000 -0.00001 -0.00001 -0.03817 D40 -2.58610 -0.00000 0.00000 0.00000 0.00000 -2.58610 D41 2.45221 -0.00000 0.00000 -0.00001 -0.00001 2.45220 D42 -0.09573 -0.00000 0.00000 0.00000 0.00000 -0.09573 D43 0.07594 0.00000 0.00000 0.00001 0.00001 0.07595 D44 2.66618 -0.00000 0.00000 -0.00000 -0.00000 2.66617 D45 -2.38828 0.00000 0.00000 0.00001 0.00001 -2.38827 D46 0.20195 -0.00000 0.00000 -0.00001 -0.00001 0.20195 D47 -2.91368 0.00000 0.00000 0.00001 0.00001 -2.91367 D48 0.24497 0.00000 0.00000 0.00001 0.00001 0.24498 D49 -0.29316 0.00000 0.00000 -0.00000 -0.00000 -0.29316 D50 2.86550 -0.00000 0.00000 -0.00000 -0.00000 2.86549 D51 2.25700 0.00000 0.00000 0.00001 0.00001 2.25701 D52 -0.86753 0.00000 0.00000 0.00001 0.00001 -0.86753 D53 0.09158 -0.00000 0.00000 -0.00001 -0.00001 0.09158 D54 3.10550 -0.00000 0.00000 -0.00001 -0.00001 3.10549 D55 -2.48192 0.00000 0.00000 0.00001 0.00001 -2.48192 D56 0.53199 -0.00000 0.00000 0.00000 0.00000 0.53199 D57 1.25762 -0.00000 0.00000 -0.00001 -0.00001 1.25761 D58 -2.01165 -0.00000 0.00000 -0.00001 -0.00001 -2.01166 D59 -0.21401 0.00000 0.00000 -0.00000 -0.00000 -0.21402 D60 -2.55877 -0.00000 0.00000 -0.00001 -0.00001 -2.55878 D61 2.28535 0.00000 0.00000 0.00001 0.00001 2.28536 D62 -0.05941 0.00000 0.00000 0.00000 0.00000 -0.05940 D63 3.13515 -0.00000 0.00000 -0.00000 -0.00000 3.13514 D64 -0.20060 -0.00000 0.00000 -0.00000 -0.00000 -0.20060 D65 -0.02372 -0.00000 0.00000 0.00000 0.00000 -0.02372 D66 2.92372 0.00000 0.00000 0.00000 0.00000 2.92372 D67 -2.82753 0.00000 0.00000 0.00000 0.00000 -2.82753 D68 0.50822 0.00000 0.00000 0.00001 0.00001 0.50822 D69 0.50432 -0.00000 0.00000 0.00000 0.00000 0.50433 D70 -2.44312 0.00000 0.00000 0.00001 0.00001 -2.44311 D71 -0.26954 0.00000 0.00000 -0.00000 -0.00000 -0.26954 D72 2.66466 -0.00000 0.00000 -0.00001 -0.00001 2.66465 D73 2.75024 -0.00000 0.00000 -0.00001 -0.00001 2.75024 D74 -0.25929 -0.00000 0.00000 -0.00000 -0.00000 -0.25929 D75 -0.08365 -0.00000 0.00000 -0.00003 -0.00003 -0.08368 D76 3.04326 -0.00000 0.00000 -0.00004 -0.00004 3.04322 D77 1.24517 0.00000 0.00000 -0.00003 -0.00003 1.24514 D78 -1.91111 -0.00000 0.00000 -0.00004 -0.00004 -1.91114 D79 -2.69728 0.00000 0.00000 -0.00002 -0.00002 -2.69730 D80 0.42964 -0.00000 0.00000 -0.00003 -0.00003 0.42961 D81 0.00920 0.00000 0.00000 0.00000 0.00000 0.00920 D82 3.13985 0.00000 0.00000 0.00001 0.00001 3.13985 D83 -3.12008 -0.00000 0.00000 0.00000 0.00000 -3.12008 D84 0.01057 0.00000 0.00000 0.00000 0.00000 0.01057 D85 -2.95260 0.00000 0.00000 0.00005 0.00005 -2.95255 D86 0.18972 0.00000 0.00000 0.00004 0.00004 0.18976 D87 0.20039 0.00000 0.00000 0.00004 0.00004 0.20043 D88 -2.94048 0.00000 0.00000 0.00004 0.00004 -2.94044 D89 -3.13180 -0.00000 0.00000 -0.00000 -0.00000 -3.13180 D90 0.02285 -0.00000 0.00000 -0.00000 -0.00000 0.02285 D91 0.00907 -0.00000 0.00000 0.00000 0.00000 0.00907 D92 -3.11946 0.00000 0.00000 0.00000 0.00000 -3.11946 D93 3.13372 0.00000 0.00000 0.00000 0.00000 3.13372 D94 -0.00711 0.00000 0.00000 0.00000 0.00000 -0.00710 D95 -0.00717 0.00000 0.00000 -0.00000 -0.00000 -0.00717 D96 3.13520 -0.00000 0.00000 -0.00000 -0.00000 3.13519 D97 -0.00477 0.00000 0.00000 -0.00000 -0.00000 -0.00477 D98 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.13999 D99 3.12397 -0.00000 0.00000 -0.00000 -0.00000 3.12396 D100 -0.01126 -0.00000 0.00000 -0.00000 -0.00000 -0.01126 D101 -0.00155 0.00000 0.00000 0.00000 0.00000 -0.00155 D102 -3.13956 0.00000 0.00000 0.00000 0.00000 -3.13956 D103 3.13371 -0.00000 0.00000 -0.00000 -0.00000 3.13370 D104 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D105 0.00342 -0.00000 0.00000 -0.00000 -0.00000 0.00342 D106 -3.13986 0.00000 0.00000 0.00000 0.00000 -3.13986 D107 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D108 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D109 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D110 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D111 -3.13890 -0.00000 0.00000 -0.00000 -0.00000 -3.13890 D112 0.00191 0.00000 0.00000 0.00000 0.00000 0.00191 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 0.000050 0.000004 NO Predicted change in Energy=-5.462406D-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) 1.743 -DE/DX = 0.0 ! ! R2 R(1,23) 1.7151 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3412 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3511 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9778 -DE/DX = 0.0 ! ! R6 R(4,14) 1.377 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3541 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3213 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3547 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3213 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3416 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4526 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3011 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3766 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1596 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0801 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0796 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5177 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0867 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0933 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5646 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4719 -DE/DX = 0.0 ! ! R23 R(15,16) 1.483 -DE/DX = 0.0 ! ! R24 R(15,20) 1.4728 -DE/DX = 0.0 ! ! R25 R(15,21) 1.5815 -DE/DX = 0.0 ! ! R26 R(16,17) 1.3459 -DE/DX = 0.0 ! ! R27 R(16,34) 1.082 -DE/DX = 0.0 ! ! R28 R(17,18) 1.4521 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3466 -DE/DX = 0.0 ! ! R30 R(18,35) 1.0881 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3325 -DE/DX = 0.0 ! ! R32 R(21,22) 1.477 -DE/DX = 0.0 ! ! R33 R(21,36) 1.0852 -DE/DX = 0.0 ! ! R34 R(23,24) 1.3672 -DE/DX = 0.0 ! ! R35 R(23,37) 1.08 -DE/DX = 0.0 ! ! R36 R(24,25) 1.4758 -DE/DX = 0.0 ! ! R37 R(25,26) 1.4001 -DE/DX = 0.0 ! ! R38 R(25,30) 1.3996 -DE/DX = 0.0 ! ! R39 R(26,27) 1.3855 -DE/DX = 0.0 ! ! R40 R(26,38) 1.0845 -DE/DX = 0.0 ! ! R41 R(27,28) 1.3993 -DE/DX = 0.0 ! ! R42 R(27,39) 1.084 -DE/DX = 0.0 ! ! R43 R(28,29) 1.3988 -DE/DX = 0.0 ! ! R44 R(28,31) 1.4358 -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) 1.0834 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.9755 -DE/DX = 0.0 ! ! A2 A(5,4,14) 106.925 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.7623 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.7092 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.3666 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.0427 -DE/DX = 0.0 ! ! A7 A(12,8,13) 130.5776 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.7523 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.7095 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.6181 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.6724 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.4502 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.6956 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.8534 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.4412 -DE/DX = 0.0 ! ! A16 A(8,13,42) 108.1291 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.1144 -DE/DX = 0.0 ! ! A18 A(14,13,42) 112.2013 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.5721 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.3434 -DE/DX = 0.0 ! ! A21 A(4,14,13) 113.1017 -DE/DX = 0.0 ! ! A22 A(4,14,15) 115.288 -DE/DX = 0.0 ! ! A23 A(4,14,21) 114.8664 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.3138 -DE/DX = 0.0 ! ! A25 A(13,14,21) 120.7676 -DE/DX = 0.0 ! ! A26 A(14,15,16) 116.4499 -DE/DX = 0.0 ! ! A27 A(14,15,20) 124.0639 -DE/DX = 0.0 ! ! A28 A(16,15,20) 111.4266 -DE/DX = 0.0 ! ! A29 A(16,15,21) 118.9679 -DE/DX = 0.0 ! ! A30 A(20,15,21) 119.9448 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.3369 -DE/DX = 0.0 ! ! A32 A(15,16,34) 119.2161 -DE/DX = 0.0 ! ! A33 A(17,16,34) 120.4397 -DE/DX = 0.0 ! ! A34 A(2,17,16) 120.9573 -DE/DX = 0.0 ! ! A35 A(2,17,18) 118.9697 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.1473 -DE/DX = 0.0 ! ! A37 A(17,18,19) 115.9331 -DE/DX = 0.0 ! ! A38 A(17,18,35) 118.4761 -DE/DX = 0.0 ! ! A39 A(19,18,35) 124.551 -DE/DX = 0.0 ! ! A40 A(18,19,20) 123.0287 -DE/DX = 0.0 ! ! A41 A(3,20,15) 118.3593 -DE/DX = 0.0 ! ! A42 A(3,20,19) 121.688 -DE/DX = 0.0 ! ! A43 A(15,20,19) 119.5321 -DE/DX = 0.0 ! ! A44 A(14,21,22) 125.6053 -DE/DX = 0.0 ! ! A45 A(14,21,36) 116.3279 -DE/DX = 0.0 ! ! A46 A(15,21,22) 122.447 -DE/DX = 0.0 ! ! A47 A(15,21,36) 110.6697 -DE/DX = 0.0 ! ! A48 A(22,21,36) 111.2544 -DE/DX = 0.0 ! ! A49 A(1,22,9) 114.1619 -DE/DX = 0.0 ! ! A50 A(1,22,21) 125.8396 -DE/DX = 0.0 ! ! A51 A(9,22,21) 119.9938 -DE/DX = 0.0 ! ! A52 A(1,23,24) 110.7319 -DE/DX = 0.0 ! ! A53 A(1,23,37) 120.5178 -DE/DX = 0.0 ! ! A54 A(24,23,37) 128.7467 -DE/DX = 0.0 ! ! A55 A(9,24,23) 114.3747 -DE/DX = 0.0 ! ! A56 A(9,24,25) 119.0058 -DE/DX = 0.0 ! ! A57 A(23,24,25) 126.6166 -DE/DX = 0.0 ! ! A58 A(24,25,26) 121.4566 -DE/DX = 0.0 ! ! A59 A(24,25,30) 119.5817 -DE/DX = 0.0 ! ! A60 A(26,25,30) 118.9617 -DE/DX = 0.0 ! ! A61 A(25,26,27) 120.7826 -DE/DX = 0.0 ! ! A62 A(25,26,38) 120.3801 -DE/DX = 0.0 ! ! A63 A(27,26,38) 118.8332 -DE/DX = 0.0 ! ! A64 A(26,27,28) 119.7286 -DE/DX = 0.0 ! ! A65 A(26,27,39) 120.3538 -DE/DX = 0.0 ! ! A66 A(28,27,39) 119.9166 -DE/DX = 0.0 ! ! A67 A(27,28,29) 120.0159 -DE/DX = 0.0 ! ! A68 A(27,28,31) 119.9293 -DE/DX = 0.0 ! ! A69 A(29,28,31) 120.0544 -DE/DX = 0.0 ! ! A70 A(28,29,30) 119.7745 -DE/DX = 0.0 ! ! A71 A(28,29,40) 119.8971 -DE/DX = 0.0 ! ! A72 A(30,29,40) 120.3284 -DE/DX = 0.0 ! ! A73 A(25,30,29) 120.7348 -DE/DX = 0.0 ! ! A74 A(25,30,41) 119.0287 -DE/DX = 0.0 ! ! A75 A(29,30,41) 120.2365 -DE/DX = 0.0 ! ! A76 L(10,31,28,39,-1) 179.9634 -DE/DX = 0.0 ! ! A77 L(10,31,28,39,-2) 180.0054 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) 0.5074 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 179.7086 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.5605 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 178.8009 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -48.3743 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) 97.3614 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 167.4624 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) -0.4821 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.5562 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) 0.448 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.2213 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0106 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) 178.8067 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.312 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.7254 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) -0.2919 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.3924 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) -178.944 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) 0.7404 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) -48.6376 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -171.7546 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) 69.4073 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) 129.8933 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 6.7764 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) -112.0618 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) -0.3029 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -179.5552 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.1479 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.5726 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 66.7494 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -76.6769 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -151.4362 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -172.5354 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 44.0383 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -30.721 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -52.2368 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) 164.3369 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 89.5776 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.1867 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -148.1725 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 140.5009 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -5.4849 -DE/DX = 0.0 ! ! D43 D(4,14,21,22) 4.3518 -DE/DX = 0.0 ! ! D44 D(4,14,21,36) 152.7605 -DE/DX = 0.0 ! ! D45 D(13,14,21,22) -136.838 -DE/DX = 0.0 ! ! D46 D(13,14,21,36) 11.5706 -DE/DX = 0.0 ! ! D47 D(14,15,16,17) -166.9411 -DE/DX = 0.0 ! ! D48 D(14,15,16,34) 14.0365 -DE/DX = 0.0 ! ! D49 D(20,15,16,17) -16.7969 -DE/DX = 0.0 ! ! D50 D(20,15,16,34) 164.1806 -DE/DX = 0.0 ! ! D51 D(21,15,16,17) 129.3169 -DE/DX = 0.0 ! ! D52 D(21,15,16,34) -49.7056 -DE/DX = 0.0 ! ! D53 D(14,15,20,3) 5.247 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) 177.9315 -DE/DX = 0.0 ! ! D55 D(16,15,20,3) -142.2035 -DE/DX = 0.0 ! ! D56 D(16,15,20,19) 30.481 -DE/DX = 0.0 ! ! D57 D(21,15,20,3) 72.056 -DE/DX = 0.0 ! ! D58 D(21,15,20,19) -115.2596 -DE/DX = 0.0 ! ! D59 D(16,15,21,22) -12.2623 -DE/DX = 0.0 ! ! D60 D(16,15,21,36) -146.6074 -DE/DX = 0.0 ! ! D61 D(20,15,21,22) 130.9415 -DE/DX = 0.0 ! ! D62 D(20,15,21,36) -3.4036 -DE/DX = 0.0 ! ! D63 D(15,16,17,2) 179.6304 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -11.4937 -DE/DX = 0.0 ! ! D65 D(34,16,17,2) -1.3591 -DE/DX = 0.0 ! ! D66 D(34,16,17,18) 167.5168 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -162.0054 -DE/DX = 0.0 ! ! D68 D(2,17,18,35) 29.1191 -DE/DX = 0.0 ! ! D69 D(16,17,18,19) 28.8957 -DE/DX = 0.0 ! ! D70 D(16,17,18,35) -139.9798 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -15.4434 -DE/DX = 0.0 ! ! D72 D(35,18,19,20) 152.6734 -DE/DX = 0.0 ! ! D73 D(18,19,20,3) 157.5769 -DE/DX = 0.0 ! ! D74 D(18,19,20,15) -14.8563 -DE/DX = 0.0 ! ! D75 D(14,21,22,1) -4.7946 -DE/DX = 0.0 ! ! D76 D(14,21,22,9) 174.3639 -DE/DX = 0.0 ! ! D77 D(15,21,22,1) 71.3411 -DE/DX = 0.0 ! ! D78 D(15,21,22,9) -109.5004 -DE/DX = 0.0 ! ! D79 D(36,21,22,1) -154.5438 -DE/DX = 0.0 ! ! D80 D(36,21,22,9) 24.6146 -DE/DX = 0.0 ! ! D81 D(1,23,24,9) 0.5272 -DE/DX = 0.0 ! ! D82 D(1,23,24,25) 179.9004 -DE/DX = 0.0 ! ! D83 D(37,23,24,9) -178.7674 -DE/DX = 0.0 ! ! D84 D(37,23,24,25) 0.6057 -DE/DX = 0.0 ! ! D85 D(9,24,25,26) -169.1688 -DE/DX = 0.0 ! ! D86 D(9,24,25,30) 10.8725 -DE/DX = 0.0 ! ! D87 D(23,24,25,26) 11.484 -DE/DX = 0.0 ! ! D88 D(23,24,25,30) -168.4747 -DE/DX = 0.0 ! ! D89 D(24,25,26,27) -179.439 -DE/DX = 0.0 ! ! D90 D(24,25,26,38) 1.3095 -DE/DX = 0.0 ! ! D91 D(30,25,26,27) 0.5199 -DE/DX = 0.0 ! ! D92 D(30,25,26,38) -178.7316 -DE/DX = 0.0 ! ! D93 D(24,25,30,29) 179.549 -DE/DX = 0.0 ! ! D94 D(24,25,30,41) -0.407 -DE/DX = 0.0 ! ! D95 D(26,25,30,29) -0.4108 -DE/DX = 0.0 ! ! D96 D(26,25,30,41) 179.6333 -DE/DX = 0.0 ! ! D97 D(25,26,27,28) -0.2731 -DE/DX = 0.0 ! ! D98 D(25,26,27,39) -179.9083 -DE/DX = 0.0 ! ! D99 D(38,26,27,28) 178.9898 -DE/DX = 0.0 ! ! D100 D(38,26,27,39) -0.6454 -DE/DX = 0.0 ! ! D101 D(26,27,28,29) -0.0888 -DE/DX = 0.0 ! ! D102 D(26,27,28,31) -179.8833 -DE/DX = 0.0 ! ! D103 D(39,27,28,29) 179.548 -DE/DX = 0.0 ! ! D104 D(39,27,28,31) -0.2464 -DE/DX = 0.0 ! ! D105 D(27,28,29,30) 0.1962 -DE/DX = 0.0 ! ! D106 D(27,28,29,40) -179.9007 -DE/DX = 0.0 ! ! D107 D(31,28,29,30) 179.9903 -DE/DX = 0.0 ! ! D108 D(31,28,29,40) -0.1065 -DE/DX = 0.0 ! ! D109 D(28,29,30,25) 0.0571 -DE/DX = 0.0 ! ! D110 D(28,29,30,41) -179.9875 -DE/DX = 0.0 ! ! D111 D(40,29,30,25) -179.8457 -DE/DX = 0.0 ! ! D112 D(40,29,30,41) 0.1097 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.676006 5.266839 7.282250 2 9 0 -1.112115 8.030617 3.892284 3 9 0 3.895923 9.710000 3.958763 4 8 0 3.114763 5.646227 4.846702 5 1 0 3.306552 5.419894 3.914983 6 7 0 5.274063 7.430754 0.934973 7 7 0 4.410497 6.014520 2.459414 8 7 0 4.980435 7.078955 3.073770 9 7 0 2.050536 7.512670 8.466842 10 7 0 -0.484220 9.387405 15.401876 11 6 0 4.610218 6.276187 1.179750 12 6 0 5.484015 7.909626 2.148409 13 6 0 4.949464 7.185147 4.522126 14 6 0 3.544693 6.939803 5.041680 15 6 0 2.434325 8.036706 4.932859 16 6 0 1.071797 7.565201 4.585943 17 6 0 0.122049 8.444060 4.215731 18 6 0 0.362449 9.864349 4.399355 19 6 0 1.650034 10.255205 4.347648 20 6 0 2.671533 9.404772 4.441703 21 6 0 3.085524 7.562548 6.293823 22 6 0 2.306340 6.890281 7.353255 23 6 0 1.026436 5.483195 8.854811 24 6 0 1.324902 6.728185 9.334692 25 6 0 0.937759 7.281964 10.646716 26 6 0 0.400369 6.469932 11.652730 27 6 0 0.030926 7.006662 12.875453 28 6 0 0.201091 8.375263 13.112410 29 6 0 0.743926 9.195429 12.117786 30 6 0 1.108028 8.648372 10.897403 31 6 0 -0.177956 8.935570 14.378825 32 1 0 4.264314 5.609177 0.403769 33 1 0 5.980207 8.834835 2.399880 34 1 0 0.846370 6.508841 4.649446 35 1 0 -0.458748 10.489140 4.744794 36 1 0 3.720735 8.340003 6.705880 37 1 0 0.459424 4.694658 9.327267 38 1 0 0.277545 5.404653 11.490584 39 1 0 -0.383107 6.371233 13.650019 40 1 0 0.876404 10.255201 12.304012 41 1 0 1.529344 9.276654 10.121828 42 1 0 5.323231 8.167799 4.797201 43 1 0 5.598916 6.417467 4.951356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.186902 0.000000 3 F 5.976226 5.282536 0.000000 4 O 2.854094 4.945980 4.232363 0.000000 5 H 3.744408 5.132349 4.330621 0.977809 0.000000 6 N 7.610287 7.063200 4.029583 4.811314 4.098184 7 N 5.594302 6.051199 4.021120 2.741115 1.921186 8 N 5.649276 6.220514 2.980232 2.945629 2.502400 9 N 2.566571 5.585447 5.343827 4.209703 5.164950 10 N 9.358096 11.606284 12.257020 11.762686 12.730271 11 C 6.846085 6.571221 4.474841 4.009958 3.148695 12 C 6.916761 6.823831 3.006787 4.244657 3.749786 13 C 4.691878 6.152581 2.793244 2.416558 2.486745 14 C 3.363176 4.919029 2.995007 1.377024 1.906903 15 C 3.710370 3.695953 2.425911 2.486927 2.940162 16 C 3.594107 2.338214 3.601278 2.814989 3.169646 17 C 4.681138 1.341161 3.988829 4.145157 4.401941 18 C 5.583334 2.407080 3.564180 5.056471 5.353087 19 C 5.787604 3.575698 2.343607 4.861807 5.129472 20 C 5.116862 4.062777 1.351120 3.806197 4.069390 21 C 2.869496 4.858667 3.274263 2.401521 3.209159 22 C 1.742964 4.996450 4.690433 2.912735 3.870940 23 C 1.715139 5.974063 7.076095 4.522458 5.441033 24 C 2.543880 6.103703 6.663481 4.951393 5.917078 25 C 3.990661 7.098226 7.705505 6.407429 7.375278 26 C 4.709116 8.059024 9.050639 7.373496 8.331939 27 C 6.084175 9.113306 10.087299 8.707564 9.671483 28 C 6.769670 9.319550 9.961052 9.179273 10.147451 29 C 6.299603 8.512376 8.761822 8.431273 9.386570 30 C 4.982639 7.374439 7.552757 7.046336 8.000673 31 C 8.201106 10.566888 11.214897 10.607693 11.575567 32 H 7.357311 6.851211 5.439710 4.589389 3.644414 33 H 7.422552 7.292123 2.745955 4.936084 4.594103 34 H 3.026966 2.593214 4.474844 2.434875 2.788859 35 H 6.186136 2.682908 4.493112 6.019482 6.368934 36 H 3.735967 5.600756 3.074774 3.328689 4.060503 37 H 2.447357 6.567906 8.110734 5.294504 6.158321 38 H 4.436751 8.158492 9.399840 7.228370 8.158728 39 H 6.782928 9.924636 11.107561 9.500480 10.454165 40 H 7.123286 8.925253 8.891452 9.047893 9.983067 41 H 4.915621 6.880199 6.616030 6.597008 7.520505 42 H 5.281409 6.500105 2.262426 3.352329 3.520836 43 H 4.705978 6.982966 3.837473 2.603225 2.706317 6 7 8 9 10 6 N 0.000000 7 N 2.252862 0.000000 8 N 2.187334 1.354726 0.000000 9 N 8.193100 6.625938 6.152857 0.000000 10 N 15.693234 14.242258 13.681141 7.618026 0.000000 11 C 1.354116 1.321324 2.090169 7.821928 15.424066 12 C 1.321297 2.200134 1.341604 7.202011 14.610204 13 C 3.610174 2.432207 1.452574 4.906306 12.358957 14 C 4.482945 2.876432 2.439957 3.780532 11.382292 15 C 4.941091 3.756650 3.294872 3.593181 10.951831 16 C 5.568366 4.251312 4.219071 4.002757 11.078177 17 C 6.191398 5.232408 5.174119 4.760095 11.242211 18 C 6.484464 5.913649 5.553503 4.992443 11.045351 19 C 5.723413 5.400832 4.775239 4.964843 11.291770 20 C 4.792396 4.295029 3.551295 4.490817 11.405458 21 C 5.790022 4.342192 3.767399 2.407426 9.951372 22 C 7.091815 5.398528 5.049790 1.301108 8.877114 23 C 9.195606 7.255017 7.183384 2.306093 7.771035 24 C 9.308317 7.569654 7.258451 1.376635 6.866957 25 C 10.636900 8.983220 8.586848 2.458322 5.391331 26 C 11.812975 10.040198 9.744048 3.736340 4.832209 27 C 13.047812 11.342788 10.980704 4.875522 3.509434 28 C 13.225624 11.695235 11.193608 5.074033 2.595330 29 C 12.193914 10.809536 10.208903 4.227091 3.511473 30 C 10.866851 9.436267 8.869490 2.843548 4.834429 31 C 14.585134 13.101862 12.564247 6.476292 1.159563 32 H 2.149398 2.100321 3.130811 8.575386 16.179208 33 H 2.148496 3.228266 2.129973 7.348365 14.530865 34 H 5.852495 4.212315 4.460749 4.126766 11.210323 35 H 7.532169 6.996765 6.633731 5.386049 10.713910 36 H 6.045075 4.890410 4.045901 2.564182 9.715917 37 H 10.054728 8.032460 8.076549 3.348605 7.733900 38 H 11.852898 9.950641 9.785869 4.090262 5.633898 39 H 13.957026 12.179307 11.879626 5.838734 3.489487 40 H 12.512871 11.286686 10.589097 4.860446 3.493012 41 H 10.091015 8.812216 8.149543 2.474321 5.652045 42 H 3.932234 3.306802 2.067198 4.960442 12.152080 43 H 4.154951 2.790067 2.084566 5.113620 12.451443 11 12 13 14 15 11 C 0.000000 12 C 2.090441 0.000000 13 C 3.480340 2.538729 0.000000 14 C 4.060816 3.615597 1.517732 0.000000 15 C 4.681854 4.131577 2.686965 1.564595 0.000000 16 C 5.077807 5.052512 3.896770 2.591145 1.482953 17 C 5.836138 5.771492 4.998267 3.828769 2.454960 18 C 6.425286 5.926056 5.313558 4.369466 2.813819 19 C 5.884798 5.003779 4.510204 3.881148 2.424732 20 C 4.918015 3.924884 3.181536 2.682994 1.472789 21 C 5.489367 4.801842 2.599157 1.471908 1.581490 22 C 6.617939 6.182807 3.884372 2.622851 2.681228 23 C 8.507578 8.410316 6.087606 4.796175 4.887154 24 C 8.803447 8.386698 6.042107 4.837583 4.724318 25 C 10.204018 9.658345 7.322142 6.191092 5.954621 26 C 11.289095 10.874203 8.488304 7.335771 7.193638 27 C 12.581453 12.067353 9.695460 8.585979 8.361944 28 C 12.893211 12.179304 9.887184 8.853074 8.485695 29 C 11.962893 11.113515 8.911893 7.937470 7.471497 30 C 10.598366 9.810194 7.585632 6.568565 6.140764 31 C 14.290363 13.516418 11.247619 10.248097 9.841658 32 H 1.080138 3.134247 4.462507 4.878384 5.454760 33 H 3.148375 1.079562 2.878859 4.062263 4.430155 34 H 5.124399 5.452077 4.160406 2.760529 2.221777 35 H 7.493525 6.979365 6.341506 5.358495 3.797324 36 H 5.965620 4.905602 2.759031 2.181998 2.211435 37 H 9.279674 9.333731 7.032238 5.738102 5.863474 38 H 11.218062 10.984464 8.576502 7.390487 7.388041 39 H 13.433165 13.002954 10.602698 9.479156 9.311316 40 H 12.390444 11.395968 9.304450 8.417428 7.853836 41 H 9.922467 9.004644 6.886820 5.943940 5.411272 42 H 4.143976 2.666197 1.086726 2.175073 2.895059 43 H 3.901601 3.177460 1.093325 2.121514 3.554843 16 17 18 19 20 16 C 0.000000 17 C 1.345909 0.000000 18 C 2.413312 1.452148 0.000000 19 C 2.761751 2.373266 1.346595 0.000000 20 C 2.442127 2.733844 2.354756 1.332495 0.000000 21 C 2.640447 3.725281 4.037627 3.619203 2.644906 22 C 3.104452 4.126671 4.620532 4.559290 3.864346 23 C 4.749741 5.577249 6.283827 6.593594 6.128673 24 C 4.828589 5.531261 5.926162 6.116878 5.737498 25 C 6.068868 6.585850 6.784483 7.001840 6.783397 26 C 7.182611 7.699584 8.008430 8.321910 8.109894 27 C 8.373252 8.778679 8.951007 9.268118 9.157067 28 C 8.609005 8.897296 8.840856 9.080456 9.074367 29 C 7.713222 7.962020 7.756749 7.894251 7.917180 30 C 6.403834 6.757118 6.652752 6.765721 6.685264 31 C 9.966961 10.179394 10.037155 10.281415 10.348243 32 H 5.613268 6.302854 7.021093 6.631306 5.766143 33 H 5.521171 6.145570 6.051198 4.955970 3.929528 34 H 1.082010 2.111356 3.399436 3.843463 3.429402 35 H 3.304121 2.190795 1.088143 2.158567 3.326616 36 H 3.480132 4.377466 4.349916 3.676555 2.713126 37 H 5.576304 6.348199 7.142788 7.558693 7.137740 38 H 7.278246 7.885788 8.377447 8.742603 8.450967 39 H 9.257417 9.672517 9.916275 10.283629 10.164953 40 H 8.175748 8.322835 7.930984 7.993887 8.109354 41 H 5.812439 6.128269 5.869730 5.857755 5.795242 42 H 4.299122 5.240870 5.257938 4.248733 2.947538 43 H 4.684616 5.885940 6.293352 5.539527 4.213467 21 22 23 24 25 21 C 0.000000 22 C 1.476979 0.000000 23 C 3.888729 2.423368 0.000000 24 C 3.611487 2.217113 1.367248 0.000000 25 C 4.862026 3.587941 2.540543 1.475791 0.000000 26 C 6.092762 4.721748 3.032154 2.508935 1.400089 27 C 7.277185 5.973753 4.413338 3.780067 2.421860 28 C 7.448059 6.309130 5.212715 4.271647 2.796002 29 C 6.485979 5.518660 4.950504 3.764364 2.421356 30 C 5.126641 4.133742 3.767915 2.485200 1.399609 31 C 8.826253 7.727456 6.624513 5.707399 4.231769 32 H 6.316482 7.332819 9.050957 9.468564 10.898722 33 H 5.016044 6.466414 8.799970 8.614027 9.790199 34 H 2.971209 3.096383 4.332374 4.714725 6.047588 35 H 4.850391 5.234650 6.645110 6.196237 6.860677 36 H 1.085227 2.126335 4.476438 3.904949 4.939088 37 H 4.931833 3.482611 1.080050 2.210054 2.943451 38 H 6.288687 4.841548 2.741223 2.737985 2.161548 39 H 8.219748 6.866715 5.076361 4.654756 3.404989 40 H 6.946435 6.154462 5.889952 4.632262 3.404487 41 H 4.473643 3.736777 4.030953 2.675084 2.145756 42 H 2.759264 4.155369 6.491051 6.216747 7.364366 43 H 3.070923 4.102892 6.084192 6.130039 7.410187 26 27 28 29 30 26 C 0.000000 27 C 1.385503 0.000000 28 C 2.408457 1.399347 0.000000 29 C 2.786152 2.423454 1.398792 0.000000 30 C 2.411826 2.787121 2.409021 1.386065 0.000000 31 C 3.720944 2.454474 1.435767 2.455543 3.722437 32 H 11.925187 13.244524 13.626098 12.746471 11.371684 33 H 11.060858 12.184982 12.180628 11.044744 9.796979 34 H 7.017579 8.281302 8.690321 7.937528 6.609313 35 H 8.038140 8.858615 8.655684 7.581630 6.610432 36 H 6.244463 7.311369 7.309772 6.235533 4.948757 37 H 2.926237 4.256594 5.285915 5.303289 4.303239 38 H 1.084525 2.131927 3.385363 3.870513 3.400482 39 H 2.147729 1.084042 2.155561 3.405000 3.871142 40 H 3.870277 3.405053 2.154930 1.084134 2.148045 41 H 3.390566 3.870474 3.394163 2.146468 1.083403 42 H 8.609041 9.727018 9.768421 8.695805 7.430434 43 H 8.481512 9.702627 9.978591 9.090969 7.778206 31 32 33 34 35 31 C 0.000000 32 H 15.036649 0.000000 33 H 13.469530 4.163366 0.000000 34 H 10.079636 5.524265 6.068531 0.000000 35 H 9.762529 8.060139 7.049502 4.189893 0.000000 36 H 8.627200 6.889810 4.887915 3.980458 5.092418 37 H 6.626448 9.743836 9.777975 5.032195 7.444334 38 H 4.584407 11.783616 11.266206 6.952982 8.479375 39 H 2.673774 14.058534 13.157763 9.085200 9.811520 40 H 2.675435 13.216627 11.232011 8.522235 7.679787 41 H 4.599264 10.741095 8.923781 6.170430 5.859618 42 H 11.075199 5.193274 2.573656 4.776636 6.230782 43 H 11.339765 4.807810 3.535404 4.763002 7.301813 36 37 38 39 40 36 H 0.000000 37 H 5.549446 0.000000 38 H 6.585227 2.284100 0.000000 39 H 8.302929 4.712425 2.456400 0.000000 40 H 6.564852 6.320959 4.954605 4.299222 0.000000 41 H 4.165118 4.771870 4.293353 4.954500 2.479074 42 H 2.498140 7.499388 8.825831 10.684677 8.971272 43 H 3.209683 6.966422 8.491424 10.557153 9.544206 41 42 43 41 H 0.000000 42 H 6.631349 0.000000 43 H 7.174270 1.778603 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): 0.3240891 0.0641936 0.0618322 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09683 -24.85769 -24.84533 -19.30807 -14.56560 Alpha occ. eigenvalues -- -14.50294 -14.47074 -14.46059 -14.45931 -10.41756 Alpha occ. eigenvalues -- -10.41087 -10.39982 -10.39299 -10.38508 -10.37836 Alpha occ. eigenvalues -- -10.36627 -10.36545 -10.36241 -10.35605 -10.35365 Alpha occ. eigenvalues -- -10.34809 -10.34637 -10.34115 -10.33973 -10.33230 Alpha occ. eigenvalues -- -10.33084 -10.32868 -10.32561 -10.32030 -10.29486 Alpha occ. eigenvalues -- -8.11550 -6.06470 -6.06087 -6.05781 -1.34342 Alpha occ. eigenvalues -- -1.33466 -1.21079 -1.17810 -1.09080 -1.02928 Alpha occ. eigenvalues -- -1.01474 -1.01320 -0.98490 -0.96730 -0.95363 Alpha occ. eigenvalues -- -0.91763 -0.91075 -0.87092 -0.86824 -0.86045 Alpha occ. eigenvalues -- -0.85393 -0.82259 -0.76313 -0.74848 -0.74391 Alpha occ. eigenvalues -- -0.72617 -0.72346 -0.71814 -0.70882 -0.68044 Alpha occ. eigenvalues -- -0.66682 -0.65719 -0.65610 -0.64657 -0.63443 Alpha occ. eigenvalues -- -0.63141 -0.61408 -0.60574 -0.59033 -0.58549 Alpha occ. eigenvalues -- -0.57754 -0.56897 -0.56266 -0.55959 -0.55576 Alpha occ. eigenvalues -- -0.54553 -0.53812 -0.53464 -0.52902 -0.52872 Alpha occ. eigenvalues -- -0.52564 -0.51498 -0.50825 -0.49850 -0.49754 Alpha occ. eigenvalues -- -0.49393 -0.47777 -0.46932 -0.46828 -0.46022 Alpha occ. eigenvalues -- -0.45895 -0.45227 -0.44542 -0.44022 -0.41967 Alpha occ. eigenvalues -- -0.41896 -0.41269 -0.38996 -0.38288 -0.38187 Alpha occ. eigenvalues -- -0.37741 -0.37033 -0.36637 -0.35644 -0.35157 Alpha occ. eigenvalues -- -0.33034 -0.31055 -0.29353 Alpha virt. eigenvalues -- -0.03577 -0.00215 0.03211 0.05058 0.06110 Alpha virt. eigenvalues -- 0.08074 0.09353 0.10807 0.11005 0.11300 Alpha virt. eigenvalues -- 0.12903 0.14589 0.15978 0.17137 0.18107 Alpha virt. eigenvalues -- 0.18231 0.18919 0.19890 0.20455 0.20850 Alpha virt. eigenvalues -- 0.21170 0.22123 0.22719 0.23539 0.23761 Alpha virt. eigenvalues -- 0.24142 0.24969 0.25644 0.26001 0.26770 Alpha virt. eigenvalues -- 0.27290 0.27689 0.28056 0.28826 0.30659 Alpha virt. eigenvalues -- 0.30775 0.31780 0.32089 0.32453 0.32993 Alpha virt. eigenvalues -- 0.34471 0.35321 0.36949 0.37441 0.37902 Alpha virt. eigenvalues -- 0.39686 0.40150 0.40508 0.42214 0.42905 Alpha virt. eigenvalues -- 0.43288 0.44454 0.45653 0.47014 0.47534 Alpha virt. eigenvalues -- 0.48376 0.49637 0.50920 0.52773 0.54105 Alpha virt. eigenvalues -- 0.55139 0.55895 0.56981 0.57585 0.57723 Alpha virt. eigenvalues -- 0.58372 0.58875 0.59427 0.60198 0.60683 Alpha virt. eigenvalues -- 0.61468 0.61850 0.62058 0.62637 0.62773 Alpha virt. eigenvalues -- 0.63315 0.63666 0.63933 0.64940 0.65344 Alpha virt. eigenvalues -- 0.65878 0.66130 0.66576 0.67019 0.67697 Alpha virt. eigenvalues -- 0.67928 0.68128 0.68374 0.69611 0.70332 Alpha virt. eigenvalues -- 0.70961 0.71060 0.72381 0.72715 0.73305 Alpha virt. eigenvalues -- 0.73847 0.74101 0.74222 0.74723 0.75665 Alpha virt. eigenvalues -- 0.75995 0.76708 0.77495 0.78700 0.79092 Alpha virt. eigenvalues -- 0.79795 0.80660 0.81481 0.82157 0.83500 Alpha virt. eigenvalues -- 0.83809 0.84371 0.85448 0.85968 0.86088 Alpha virt. eigenvalues -- 0.86512 0.87335 0.87562 0.87729 0.89402 Alpha virt. eigenvalues -- 0.89902 0.90578 0.90741 0.91291 0.91777 Alpha virt. eigenvalues -- 0.92221 0.92536 0.93065 0.93538 0.94128 Alpha virt. eigenvalues -- 0.94340 0.95223 0.95689 0.96200 0.96795 Alpha virt. eigenvalues -- 0.97239 0.98645 0.99004 0.99310 1.00575 Alpha virt. eigenvalues -- 1.01175 1.01771 1.02664 1.03802 1.04689 Alpha virt. eigenvalues -- 1.06143 1.06903 1.07509 1.08090 1.08351 Alpha virt. eigenvalues -- 1.09417 1.10640 1.11137 1.12001 1.12870 Alpha virt. eigenvalues -- 1.15373 1.17691 1.18781 1.18893 1.19171 Alpha virt. eigenvalues -- 1.21732 1.22657 1.23171 1.25036 1.26229 Alpha virt. eigenvalues -- 1.27281 1.27661 1.28497 1.28906 1.30255 Alpha virt. eigenvalues -- 1.30971 1.31486 1.32544 1.33220 1.35320 Alpha virt. eigenvalues -- 1.36650 1.37375 1.39207 1.39667 1.40022 Alpha virt. eigenvalues -- 1.41265 1.42521 1.42647 1.43065 1.44059 Alpha virt. eigenvalues -- 1.45155 1.45301 1.45819 1.45952 1.47553 Alpha virt. eigenvalues -- 1.48013 1.49152 1.49523 1.50219 1.50927 Alpha virt. eigenvalues -- 1.51184 1.52866 1.53421 1.55042 1.56267 Alpha virt. eigenvalues -- 1.56815 1.57700 1.59144 1.59522 1.60097 Alpha virt. eigenvalues -- 1.60529 1.60918 1.61375 1.62769 1.64324 Alpha virt. eigenvalues -- 1.66047 1.69197 1.70788 1.72805 1.73455 Alpha virt. eigenvalues -- 1.73658 1.74722 1.76524 1.79131 1.79903 Alpha virt. eigenvalues -- 1.80203 1.81480 1.83090 1.83679 1.85236 Alpha virt. eigenvalues -- 1.85838 1.86664 1.88020 1.88289 1.88625 Alpha virt. eigenvalues -- 1.89082 1.89949 1.90672 1.91066 1.93046 Alpha virt. eigenvalues -- 1.94563 1.94789 1.95638 1.96247 1.97574 Alpha virt. eigenvalues -- 1.97978 1.99621 1.99735 2.00433 2.01157 Alpha virt. eigenvalues -- 2.02098 2.02138 2.02585 2.03498 2.04706 Alpha virt. eigenvalues -- 2.04857 2.05176 2.05937 2.06426 2.07489 Alpha virt. eigenvalues -- 2.08354 2.09028 2.09509 2.10397 2.11521 Alpha virt. eigenvalues -- 2.12344 2.13949 2.14712 2.14940 2.16403 Alpha virt. eigenvalues -- 2.17868 2.18469 2.19226 2.19732 2.20163 Alpha virt. eigenvalues -- 2.21731 2.23040 2.23633 2.25530 2.25854 Alpha virt. eigenvalues -- 2.27596 2.27956 2.29214 2.30652 2.31979 Alpha virt. eigenvalues -- 2.33473 2.34503 2.35342 2.35924 2.36166 Alpha virt. eigenvalues -- 2.36887 2.37918 2.38219 2.38264 2.40432 Alpha virt. eigenvalues -- 2.41627 2.43675 2.44045 2.45203 2.46200 Alpha virt. eigenvalues -- 2.46942 2.47605 2.48386 2.48989 2.49575 Alpha virt. eigenvalues -- 2.50472 2.52362 2.53053 2.53497 2.55087 Alpha virt. eigenvalues -- 2.55586 2.56345 2.56978 2.57613 2.57849 Alpha virt. eigenvalues -- 2.58521 2.61077 2.61514 2.61949 2.64206 Alpha virt. eigenvalues -- 2.64949 2.65838 2.66680 2.67212 2.67358 Alpha virt. eigenvalues -- 2.67885 2.68813 2.70115 2.70210 2.70654 Alpha virt. eigenvalues -- 2.71772 2.72244 2.73046 2.74747 2.75325 Alpha virt. eigenvalues -- 2.75551 2.76870 2.78022 2.78330 2.81455 Alpha virt. eigenvalues -- 2.82047 2.83727 2.84973 2.85689 2.87184 Alpha virt. eigenvalues -- 2.88518 2.91377 2.91498 2.92125 2.93616 Alpha virt. eigenvalues -- 2.94236 2.95317 2.97285 2.98154 3.00760 Alpha virt. eigenvalues -- 3.02919 3.04638 3.05368 3.10287 3.12186 Alpha virt. eigenvalues -- 3.13169 3.13463 3.14081 3.16950 3.18122 Alpha virt. eigenvalues -- 3.20355 3.23985 3.26266 3.27191 3.27851 Alpha virt. eigenvalues -- 3.33847 3.34763 3.35139 3.38212 3.44903 Alpha virt. eigenvalues -- 3.48084 3.49351 3.50836 3.53614 3.55686 Alpha virt. eigenvalues -- 3.57879 3.60450 3.61211 3.64813 3.68273 Alpha virt. eigenvalues -- 3.85770 3.92628 4.04432 4.09613 4.13091 Alpha virt. eigenvalues -- 4.14701 4.15868 4.19933 4.21358 4.23883 Alpha virt. eigenvalues -- 4.24150 4.25521 4.27717 4.30561 4.36092 Alpha virt. eigenvalues -- 4.39224 4.44409 4.45657 4.48105 4.50801 Alpha virt. eigenvalues -- 4.51145 4.52470 4.54925 4.62687 4.72373 Alpha virt. eigenvalues -- 4.77374 4.80036 4.86055 4.99684 5.21942 Alpha virt. eigenvalues -- 5.50719 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.302380 -0.000008 0.000000 0.011016 -0.000217 0.000000 2 F -0.000008 9.089967 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 0.000000 9.107044 0.000012 0.000007 -0.000081 4 O 0.011016 -0.000000 0.000012 8.164355 0.290320 -0.000016 5 H -0.000217 0.000000 0.000007 0.290320 0.322402 0.000282 6 N 0.000000 0.000000 -0.000081 -0.000016 0.000282 6.711965 7 N 0.000018 -0.000000 -0.000029 -0.022656 0.058721 -0.064151 8 N -0.000007 0.000000 -0.003884 -0.003636 -0.006395 -0.075281 9 N -0.083993 0.000000 -0.000000 0.000076 0.000002 0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000011 0.000362 -0.000455 0.465028 12 C 0.000000 -0.000000 0.005251 -0.000260 0.000992 0.515697 13 C 0.000418 0.000000 0.001894 -0.044598 -0.007181 0.004638 14 C -0.000330 -0.000014 -0.003367 0.254833 -0.026284 -0.000292 15 C -0.001364 0.002937 -0.058925 -0.051259 -0.003241 -0.000062 16 C 0.001882 -0.040861 0.001467 0.001236 0.000666 -0.000000 17 C 0.000540 0.280427 0.000065 0.001021 -0.000006 0.000000 18 C -0.000002 -0.039543 0.002284 -0.000023 -0.000001 -0.000000 19 C -0.000028 0.003748 -0.039117 -0.000024 -0.000002 0.000001 20 C -0.000177 0.000053 0.261784 0.001190 0.000085 -0.000003 21 C -0.068729 0.000001 0.002127 -0.040525 0.006087 0.000003 22 C 0.317511 0.000001 0.000003 -0.003010 0.000023 -0.000000 23 C 0.288970 0.000000 0.000000 0.000360 -0.000002 0.000000 24 C -0.072308 -0.000000 0.000000 0.000006 -0.000000 0.000000 25 C 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-0.003675 0.000000 41 H -0.000008 -0.000122 0.000013 -0.003675 0.518370 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.503747 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.019972 43 1 S 0.000055 2 F -0.000000 3 F 0.000283 4 O 0.000188 5 H 0.000082 6 N -0.000133 7 N 0.000228 8 N -0.041320 9 N -0.000003 10 N 0.000000 11 C 0.000115 12 C 0.000943 13 C 0.387445 14 C -0.041396 15 C 0.005173 16 C -0.000074 17 C 0.000000 18 C -0.000000 19 C 0.000003 20 C 0.000073 21 C -0.003801 22 C -0.000065 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 -0.000013 34 H -0.000008 35 H -0.000000 36 H 0.000578 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.019972 43 H 0.517200 Mulliken charges: 1 1 S 0.323466 2 F -0.296062 3 F -0.288591 4 O -0.570021 5 H 0.364073 6 N -0.493055 7 N -0.333313 8 N -0.264424 9 N -0.485055 10 N -0.492085 11 C 0.213575 12 C 0.272408 13 C -0.109326 14 C 0.314003 15 C -0.134461 16 C -0.147709 17 C 0.339009 18 C -0.175688 19 C -0.130706 20 C 0.341126 21 C -0.166260 22 C 0.094675 23 C -0.390970 24 C 0.259980 25 C 0.070965 26 C -0.155894 27 C -0.119507 28 C 0.051904 29 C -0.114923 30 C -0.145217 31 C 0.257858 32 H 0.173850 33 H 0.193737 34 H 0.172460 35 H 0.169357 36 H 0.200290 37 H 0.189352 38 H 0.142780 39 H 0.166354 40 H 0.166716 41 H 0.162358 42 H 0.178551 43 H 0.194420 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.323466 2 F -0.296062 3 F -0.288591 4 O -0.205948 6 N -0.493055 7 N -0.333313 8 N -0.264424 9 N -0.485055 10 N -0.492085 11 C 0.387425 12 C 0.466145 13 C 0.263645 14 C 0.314003 15 C -0.134461 16 C 0.024751 17 C 0.339009 18 C -0.006332 19 C -0.130706 20 C 0.341126 21 C 0.034030 22 C 0.094675 23 C -0.201618 24 C 0.259980 25 C 0.070965 26 C -0.013114 27 C 0.046847 28 C 0.051904 29 C 0.051793 30 C 0.017141 31 C 0.257858 Electronic spatial extent (au): = 99992.8763 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2040 Y= -4.5447 Z= -2.8510 Tot= 6.2488 Quadrupole moment (field-independent basis, Debye-Ang): XX= -157.3139 YY= -241.3551 ZZ= -287.7768 XY= 24.8548 XZ= 31.1500 YZ= -67.2082 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 71.5014 YY= -12.5398 ZZ= -58.9615 XY= 24.8548 XZ= 31.1500 YZ= -67.2082 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -947.9211 YYY= -4737.4302 ZZZ= -6067.6480 XYY= -176.4726 XXY= -1175.7647 XXZ= -1083.3473 XZZ= -120.1725 YZZ= -2837.8710 YYZ= -2047.6339 XYZ= 284.9553 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7371.8340 YYYY= -70611.3311 ZZZZ= -112442.6972 XXXY= -6725.5239 XXXZ= -3818.7952 YYYX= -6614.7598 YYYZ= -36770.9590 ZZZX= -2046.0658 ZZZY= -56252.1245 XXYY= -10523.0769 XXZZ= -12206.5724 YYZZ= -37971.7351 XXYZ= -8201.3232 YYXZ= 900.9352 ZZXY= -135.3761 N-N= 2.862180512554D+03 E-N=-9.830515227067D+03 KE= 1.741417175791D+03 WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Thu Mar 30 06:37:37 2023. Job cpu time: 1 days 17 hours 56 minutes 20.3 seconds. Elapsed time: 0 days 10 hours 29 minutes 51.2 seconds. File lengths (MBytes): RWF= 350 Int= 0 D2E= 0 Chk= 24 Scr= 1